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-ab611c46/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-ab611c46/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-ab611c46/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-ab611c46/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-ab611c46/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-ab611c46/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-ab611c46/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-ab611c46/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-ab611c46/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-ab611c46/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-ab611c46/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-ab611c46/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-ab611c46/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-ab611c46/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-ab611c46/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-ab611c46/inputs/seq.fa: 1
curr_seq: _GGCGCGGCACCGUCCGCGGAACAAACGG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGCGCGGCACCGUCCGCGGAACAAACGG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 28 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 145
n_atoms_counter: 145
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _..(((((......))))).........._
chain: 1: _.........(((.............)))_
nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13
nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14
nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15
nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.350
successfully initiated
.calculating
program compiled for parallel execution of replicas in Replica Exchange MC method
program can utilize maximum as many CPU cores as replicas, in this case: 8
==================================
temp. level: 1, replica: 1
=====================================
Write number: 1
Temperature: 0.900000
Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.426613 (E_RNA)
where:
Base-Base interactions energy: -1.398
where: short stacking energy: -1.398
Base-Backbone interact. energy: -0.000
local terms energy: -104.029047
where:
bonds (distance) C4'-P energy: -27.204
bonds (distance) P-C4' energy: -25.945
flat angles C4'-P-C4' energy: -20.558
flat angles P-C4'-P energy: -23.516
tors. eta vs tors. theta energy: -6.805
Dist. restrs. and SS energy: 269.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.964286
Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.426613 (E_RNA)
where:
Base-Base interactions energy: -1.398
where: short stacking energy: -1.398
Base-Backbone interact. energy: -0.000
local terms energy: -104.029047
where:
bonds (distance) C4'-P energy: -27.204
bonds (distance) P-C4' energy: -25.945
flat angles C4'-P-C4' energy: -20.558
flat angles P-C4'-P energy: -23.516
tors. eta vs tors. theta energy: -6.805
Dist. restrs. and SS energy: 269.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.028571
Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.426613 (E_RNA)
where:
Base-Base interactions energy: -1.398
where: short stacking energy: -1.398
Base-Backbone interact. energy: -0.000
local terms energy: -104.029047
where:
bonds (distance) C4'-P energy: -27.204
bonds (distance) P-C4' energy: -25.945
flat angles C4'-P-C4' energy: -20.558
flat angles P-C4'-P energy: -23.516
tors. eta vs tors. theta energy: -6.805
Dist. restrs. and SS energy: 269.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 1
Temperature: 1.092857
Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.426613 (E_RNA)
where:
Base-Base interactions energy: -1.398
where: short stacking energy: -1.398
Base-Backbone interact. energy: -0.000
local terms energy: -104.029047
where:
bonds (distance) C4'-P energy: -27.204
bonds (distance) P-C4' energy: -25.945
flat angles C4'-P-C4' energy: -20.558
flat angles P-C4'-P energy: -23.516
tors. eta vs tors. theta energy: -6.805
Dist. restrs. and SS energy: 269.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.157143
Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.426613 (E_RNA)
where:
Base-Base interactions energy: -1.398
where: short stacking energy: -1.398
Base-Backbone interact. energy: -0.000
local terms energy: -104.029047
where:
bonds (distance) C4'-P energy: -27.204
bonds (distance) P-C4' energy: -25.945
flat angles C4'-P-C4' energy: -20.558
flat angles P-C4'-P energy: -23.516
tors. eta vs tors. theta energy: -6.805
Dist. restrs. and SS energy: 269.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.221429
Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.426613 (E_RNA)
where:
Base-Base interactions energy: -1.398
where: short stacking energy: -1.398
Base-Backbone interact. energy: -0.000
local terms energy: -104.029047
where:
bonds (distance) C4'-P energy: -27.204
bonds (distance) P-C4' energy: -25.945
flat angles C4'-P-C4' energy: -20.558
flat angles P-C4'-P energy: -23.516
tors. eta vs tors. theta energy: -6.805
Dist. restrs. and SS energy: 269.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.285714
Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.426613 (E_RNA)
where:
Base-Base interactions energy: -1.398
where: short stacking energy: -1.398
Base-Backbone interact. energy: -0.000
local terms energy: -104.029047
where:
bonds (distance) C4'-P energy: -27.204
bonds (distance) P-C4' energy: -25.945
flat angles C4'-P-C4' energy: -20.558
flat angles P-C4'-P energy: -23.516
tors. eta vs tors. theta energy: -6.805
Dist. restrs. and SS energy: 269.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.426613 (E_RNA)
where:
Base-Base interactions energy: -1.398
where: short stacking energy: -1.398
Base-Backbone interact. energy: -0.000
local terms energy: -104.029047
where:
bonds (distance) C4'-P energy: -27.204
bonds (distance) P-C4' energy: -25.945
flat angles C4'-P-C4' energy: -20.558
flat angles P-C4'-P energy: -23.516
tors. eta vs tors. theta energy: -6.805
Dist. restrs. and SS energy: 269.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -50.071826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -50.071826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.497626 (E_RNA)
where:
Base-Base interactions energy: -72.108
where: short stacking energy: -64.439
Base-Backbone interact. energy: -0.827
local terms energy: -69.562716
where:
bonds (distance) C4'-P energy: -17.493
bonds (distance) P-C4' energy: -20.393
flat angles C4'-P-C4' energy: -16.017
flat angles P-C4'-P energy: -4.882
tors. eta vs tors. theta energy: -10.778
Dist. restrs. and SS energy: 92.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.964286
Total energy: -85.345659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.345659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.249406 (E_RNA)
where:
Base-Base interactions energy: -65.106
where: short stacking energy: -42.366
Base-Backbone interact. energy: -0.314
local terms energy: -78.829207
where:
bonds (distance) C4'-P energy: -22.052
bonds (distance) P-C4' energy: -21.538
flat angles C4'-P-C4' energy: -11.696
flat angles P-C4'-P energy: -12.103
tors. eta vs tors. theta energy: -11.440
Dist. restrs. and SS energy: 58.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.028571
Total energy: -112.676502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.676502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.924737 (E_RNA)
where:
Base-Base interactions energy: -76.029
where: short stacking energy: -40.248
Base-Backbone interact. energy: 0.169
local terms energy: -67.064538
where:
bonds (distance) C4'-P energy: -20.324
bonds (distance) P-C4' energy: -19.121
flat angles C4'-P-C4' energy: -14.820
flat angles P-C4'-P energy: -12.731
tors. eta vs tors. theta energy: -0.068
Dist. restrs. and SS energy: 30.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.092857
Total energy: -41.572273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -41.572273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.311399 (E_RNA)
where:
Base-Base interactions energy: -54.396
where: short stacking energy: -47.042
Base-Backbone interact. energy: -0.226
local terms energy: -71.690311
where:
bonds (distance) C4'-P energy: -15.179
bonds (distance) P-C4' energy: -19.369
flat angles C4'-P-C4' energy: -19.337
flat angles P-C4'-P energy: -10.613
tors. eta vs tors. theta energy: -7.193
Dist. restrs. and SS energy: 84.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.157143
Total energy: -36.194575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.194575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.969168 (E_RNA)
where:
Base-Base interactions energy: -42.272
where: short stacking energy: -28.839
Base-Backbone interact. energy: 0.663
local terms energy: -66.359634
where:
bonds (distance) C4'-P energy: -15.907
bonds (distance) P-C4' energy: -14.215
flat angles C4'-P-C4' energy: -15.784
flat angles P-C4'-P energy: -13.603
tors. eta vs tors. theta energy: -6.852
Dist. restrs. and SS energy: 71.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.221429
Total energy: -36.914075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.914075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.690990 (E_RNA)
where:
Base-Base interactions energy: -26.167
where: short stacking energy: -25.559
Base-Backbone interact. energy: -0.104
local terms energy: -71.419455
where:
bonds (distance) C4'-P energy: -14.454
bonds (distance) P-C4' energy: -19.435
flat angles C4'-P-C4' energy: -19.853
flat angles P-C4'-P energy: -12.297
tors. eta vs tors. theta energy: -5.381
Dist. restrs. and SS energy: 60.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.285714
Total energy: -21.544610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -21.544610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -79.190801 (E_RNA)
where:
Base-Base interactions energy: -19.734
where: short stacking energy: -18.909
Base-Backbone interact. energy: -0.344
local terms energy: -59.112841
where:
bonds (distance) C4'-P energy: -16.375
bonds (distance) P-C4' energy: -18.098
flat angles C4'-P-C4' energy: -17.637
flat angles P-C4'-P energy: -13.200
tors. eta vs tors. theta energy: 6.197
Dist. restrs. and SS energy: 57.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -64.985590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -64.985590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.352094 (E_RNA)
where:
Base-Base interactions energy: -42.496
where: short stacking energy: -20.432
Base-Backbone interact. energy: -1.343
local terms energy: -42.512972
where:
bonds (distance) C4'-P energy: -9.631
bonds (distance) P-C4' energy: -8.699
flat angles C4'-P-C4' energy: -12.547
flat angles P-C4'-P energy: -13.374
tors. eta vs tors. theta energy: 1.738
Dist. restrs. and SS energy: 21.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -136.216920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.216920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.478901 (E_RNA)
where:
Base-Base interactions energy: -94.805
where: short stacking energy: -44.344
Base-Backbone interact. energy: -0.600
local terms energy: -59.073859
where:
bonds (distance) C4'-P energy: -17.468
bonds (distance) P-C4' energy: -17.227
flat angles C4'-P-C4' energy: -14.683
flat angles P-C4'-P energy: -5.579
tors. eta vs tors. theta energy: -4.118
Dist. restrs. and SS energy: 18.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 3
Temperature: 0.964286
Total energy: -200.834359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.834359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.468951 (E_RNA)
where:
Base-Base interactions energy: -134.324
where: short stacking energy: -48.206
Base-Backbone interact. energy: -0.709
local terms energy: -75.435384
where:
bonds (distance) C4'-P energy: -20.048
bonds (distance) P-C4' energy: -21.520
flat angles C4'-P-C4' energy: -19.779
flat angles P-C4'-P energy: -8.874
tors. eta vs tors. theta energy: -5.215
Dist. restrs. and SS energy: 9.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 3
Temperature: 1.028571
Total energy: -141.542446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.542446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.567434 (E_RNA)
where:
Base-Base interactions energy: -93.048
where: short stacking energy: -36.929
Base-Backbone interact. energy: 0.815
local terms energy: -73.334207
where:
bonds (distance) C4'-P energy: -17.944
bonds (distance) P-C4' energy: -20.677
flat angles C4'-P-C4' energy: -18.284
flat angles P-C4'-P energy: -10.878
tors. eta vs tors. theta energy: -5.552
Dist. restrs. and SS energy: 24.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 3
Temperature: 1.092857
Total energy: -94.714070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.714070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.099069 (E_RNA)
where:
Base-Base interactions energy: -73.255
where: short stacking energy: -40.666
Base-Backbone interact. energy: 0.934
local terms energy: -63.777793
where:
bonds (distance) C4'-P energy: -19.993
bonds (distance) P-C4' energy: -14.505
flat angles C4'-P-C4' energy: -15.647
flat angles P-C4'-P energy: -11.086
tors. eta vs tors. theta energy: -2.547
Dist. restrs. and SS energy: 41.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 3
Temperature: 1.157143
Total energy: -115.967284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.967284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.065240 (E_RNA)
where:
Base-Base interactions energy: -88.127
where: short stacking energy: -38.696
Base-Backbone interact. energy: 0.316
local terms energy: -62.254841
where:
bonds (distance) C4'-P energy: -18.876
bonds (distance) P-C4' energy: -20.318
flat angles C4'-P-C4' energy: -16.316
flat angles P-C4'-P energy: 1.289
tors. eta vs tors. theta energy: -8.035
Dist. restrs. and SS energy: 34.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 3
Temperature: 1.221429
Total energy: -133.741823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.741823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.090891 (E_RNA)
where:
Base-Base interactions energy: -79.550
where: short stacking energy: -27.144
Base-Backbone interact. energy: -1.324
local terms energy: -65.216158
where:
bonds (distance) C4'-P energy: -14.769
bonds (distance) P-C4' energy: -16.560
flat angles C4'-P-C4' energy: -16.967
flat angles P-C4'-P energy: -10.637
tors. eta vs tors. theta energy: -6.283
Dist. restrs. and SS energy: 12.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 3
Temperature: 1.285714
Total energy: -84.329329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.329329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.444703 (E_RNA)
where:
Base-Base interactions energy: -51.559
where: short stacking energy: -37.156
Base-Backbone interact. energy: -0.239
local terms energy: -59.646251
where:
bonds (distance) C4'-P energy: -17.518
bonds (distance) P-C4' energy: -14.684
flat angles C4'-P-C4' energy: -14.616
flat angles P-C4'-P energy: -9.638
tors. eta vs tors. theta energy: -3.190
Dist. restrs. and SS energy: 27.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -114.011447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.011447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.386860 (E_RNA)
where:
Base-Base interactions energy: -62.356
where: short stacking energy: -26.639
Base-Backbone interact. energy: -0.227
local terms energy: -68.803445
where:
bonds (distance) C4'-P energy: -19.584
bonds (distance) P-C4' energy: -21.221
flat angles C4'-P-C4' energy: -18.704
flat angles P-C4'-P energy: -6.933
tors. eta vs tors. theta energy: -2.362
Dist. restrs. and SS energy: 17.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -241.712738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.712738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.167338 (E_RNA)
where:
Base-Base interactions energy: -162.059
where: short stacking energy: -53.695
Base-Backbone interact. energy: -0.909
local terms energy: -82.199438
where:
bonds (distance) C4'-P energy: -19.521
bonds (distance) P-C4' energy: -23.253
flat angles C4'-P-C4' energy: -19.641
flat angles P-C4'-P energy: -14.712
tors. eta vs tors. theta energy: -5.071
Dist. restrs. and SS energy: 3.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 4
Temperature: 0.964286
Total energy: -176.949885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.949885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.379256 (E_RNA)
where:
Base-Base interactions energy: -120.356
where: short stacking energy: -55.026
Base-Backbone interact. energy: 0.563
local terms energy: -63.586114
where:
bonds (distance) C4'-P energy: -17.943
bonds (distance) P-C4' energy: -16.697
flat angles C4'-P-C4' energy: -11.438
flat angles P-C4'-P energy: -11.562
tors. eta vs tors. theta energy: -5.945
Dist. restrs. and SS energy: 6.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 4
Temperature: 1.028571
Total energy: -112.076363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.076363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.261622 (E_RNA)
where:
Base-Base interactions energy: -83.182
where: short stacking energy: -47.409
Base-Backbone interact. energy: 5.575
local terms energy: -68.655014
where:
bonds (distance) C4'-P energy: -14.558
bonds (distance) P-C4' energy: -23.920
flat angles C4'-P-C4' energy: -19.201
flat angles P-C4'-P energy: -11.182
tors. eta vs tors. theta energy: 0.206
Dist. restrs. and SS energy: 34.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 4
Temperature: 1.092857
Total energy: -183.995861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.995861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.503777 (E_RNA)
where:
Base-Base interactions energy: -129.998
where: short stacking energy: -56.836
Base-Backbone interact. energy: -0.428
local terms energy: -63.078087
where:
bonds (distance) C4'-P energy: -17.074
bonds (distance) P-C4' energy: -19.527
flat angles C4'-P-C4' energy: -17.920
flat angles P-C4'-P energy: 1.214
tors. eta vs tors. theta energy: -9.771
Dist. restrs. and SS energy: 9.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 4
Temperature: 1.157143
Total energy: -163.345416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.345416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.627195 (E_RNA)
where:
Base-Base interactions energy: -96.804
where: short stacking energy: -43.901
Base-Backbone interact. energy: -0.273
local terms energy: -71.550314
where:
bonds (distance) C4'-P energy: -16.115
bonds (distance) P-C4' energy: -18.912
flat angles C4'-P-C4' energy: -15.759
flat angles P-C4'-P energy: -8.492
tors. eta vs tors. theta energy: -12.272
Dist. restrs. and SS energy: 5.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 4
Temperature: 1.221429
Total energy: -165.587249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.587249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.974441 (E_RNA)
where:
Base-Base interactions energy: -120.337
where: short stacking energy: -41.349
Base-Backbone interact. energy: -1.524
local terms energy: -58.112838
where:
bonds (distance) C4'-P energy: -17.360
bonds (distance) P-C4' energy: -17.694
flat angles C4'-P-C4' energy: -14.447
flat angles P-C4'-P energy: -7.356
tors. eta vs tors. theta energy: -1.256
Dist. restrs. and SS energy: 14.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 4
Temperature: 1.285714
Total energy: -103.238784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.238784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.397194 (E_RNA)
where:
Base-Base interactions energy: -63.121
where: short stacking energy: -17.482
Base-Backbone interact. energy: -0.270
local terms energy: -53.005761
where:
bonds (distance) C4'-P energy: -17.245
bonds (distance) P-C4' energy: -17.004
flat angles C4'-P-C4' energy: -14.842
flat angles P-C4'-P energy: -7.863
tors. eta vs tors. theta energy: 3.949
Dist. restrs. and SS energy: 13.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -93.107134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.107134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.626881 (E_RNA)
where:
Base-Base interactions energy: -65.655
where: short stacking energy: -29.969
Base-Backbone interact. energy: 0.053
local terms energy: -52.024671
where:
bonds (distance) C4'-P energy: -12.164
bonds (distance) P-C4' energy: -13.562
flat angles C4'-P-C4' energy: -16.112
flat angles P-C4'-P energy: -11.978
tors. eta vs tors. theta energy: 1.792
Dist. restrs. and SS energy: 24.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -242.576636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.576636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.591657 (E_RNA)
where:
Base-Base interactions energy: -167.706
where: short stacking energy: -55.905
Base-Backbone interact. energy: -0.176
local terms energy: -75.708994
where:
bonds (distance) C4'-P energy: -18.267
bonds (distance) P-C4' energy: -12.679
flat angles C4'-P-C4' energy: -20.908
flat angles P-C4'-P energy: -15.242
tors. eta vs tors. theta energy: -8.613
Dist. restrs. and SS energy: 1.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 5
Temperature: 0.964286
Total energy: -184.500559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.500559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.432423 (E_RNA)
where:
Base-Base interactions energy: -120.785
where: short stacking energy: -53.140
Base-Backbone interact. energy: -0.679
local terms energy: -68.968671
where:
bonds (distance) C4'-P energy: -16.891
bonds (distance) P-C4' energy: -23.022
flat angles C4'-P-C4' energy: -11.717
flat angles P-C4'-P energy: -12.060
tors. eta vs tors. theta energy: -5.279
Dist. restrs. and SS energy: 5.932 (S_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: 5
Temperature: 1.028571
Total energy: -151.555409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.555409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.753081 (E_RNA)
where:
Base-Base interactions energy: -103.086
where: short stacking energy: -43.623
Base-Backbone interact. energy: -1.236
local terms energy: -64.430271
where:
bonds (distance) C4'-P energy: -22.369
bonds (distance) P-C4' energy: -23.075
flat angles C4'-P-C4' energy: -5.651
flat angles P-C4'-P energy: -12.928
tors. eta vs tors. theta energy: -0.406
Dist. restrs. and SS energy: 17.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 5
Temperature: 1.092857
Total energy: -206.466793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.466793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.962746 (E_RNA)
where:
Base-Base interactions energy: -120.268
where: short stacking energy: -56.342
Base-Backbone interact. energy: -0.255
local terms energy: -94.440148
where:
bonds (distance) C4'-P energy: -22.730
bonds (distance) P-C4' energy: -17.836
flat angles C4'-P-C4' energy: -22.630
flat angles P-C4'-P energy: -13.039
tors. eta vs tors. theta energy: -18.205
Dist. restrs. and SS energy: 8.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 5
Temperature: 1.157143
Total energy: -191.443692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.443692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.379780 (E_RNA)
where:
Base-Base interactions energy: -137.141
where: short stacking energy: -40.821
Base-Backbone interact. energy: 2.996
local terms energy: -60.234710
where:
bonds (distance) C4'-P energy: -15.958
bonds (distance) P-C4' energy: -16.703
flat angles C4'-P-C4' energy: -10.890
flat angles P-C4'-P energy: -7.917
tors. eta vs tors. theta energy: -8.767
Dist. restrs. and SS energy: 2.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 5
Temperature: 1.221429
Total energy: -184.222295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.222295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.994048 (E_RNA)
where:
Base-Base interactions energy: -123.795
where: short stacking energy: -41.071
Base-Backbone interact. energy: 0.030
local terms energy: -69.228789
where:
bonds (distance) C4'-P energy: -17.890
bonds (distance) P-C4' energy: -15.809
flat angles C4'-P-C4' energy: -19.611
flat angles P-C4'-P energy: -10.436
tors. eta vs tors. theta energy: -5.483
Dist. restrs. and SS energy: 8.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 5
Temperature: 1.285714
Total energy: -93.331682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.331682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.077120 (E_RNA)
where:
Base-Base interactions energy: -57.060
where: short stacking energy: -34.643
Base-Backbone interact. energy: -0.144
local terms energy: -52.873526
where:
bonds (distance) C4'-P energy: -16.694
bonds (distance) P-C4' energy: -14.061
flat angles C4'-P-C4' energy: -12.577
flat angles P-C4'-P energy: -4.963
tors. eta vs tors. theta energy: -4.579
Dist. restrs. and SS energy: 16.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -86.251370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.251370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.606507 (E_RNA)
where:
Base-Base interactions energy: -59.028
where: short stacking energy: -40.183
Base-Backbone interact. energy: -0.295
local terms energy: -54.283157
where:
bonds (distance) C4'-P energy: -11.597
bonds (distance) P-C4' energy: -16.995
flat angles C4'-P-C4' energy: -19.155
flat angles P-C4'-P energy: -4.637
tors. eta vs tors. theta energy: -1.899
Dist. restrs. and SS energy: 27.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -250.860283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.860283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.773302 (E_RNA)
where:
Base-Base interactions energy: -167.542
where: short stacking energy: -57.296
Base-Backbone interact. energy: -0.764
local terms energy: -83.467092
where:
bonds (distance) C4'-P energy: -16.884
bonds (distance) P-C4' energy: -18.639
flat angles C4'-P-C4' energy: -20.256
flat angles P-C4'-P energy: -16.238
tors. eta vs tors. theta energy: -11.450
Dist. restrs. and SS energy: 0.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 6
Temperature: 0.964286
Total energy: -183.422063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.422063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.430551 (E_RNA)
where:
Base-Base interactions energy: -120.051
where: short stacking energy: -46.247
Base-Backbone interact. energy: -0.820
local terms energy: -69.559697
where:
bonds (distance) C4'-P energy: -17.693
bonds (distance) P-C4' energy: -19.476
flat angles C4'-P-C4' energy: -15.781
flat angles P-C4'-P energy: -12.284
tors. eta vs tors. theta energy: -4.326
Dist. restrs. and SS energy: 7.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 6
Temperature: 1.028571
Total energy: -216.697796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.697796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.448346 (E_RNA)
where:
Base-Base interactions energy: -149.468
where: short stacking energy: -67.827
Base-Backbone interact. energy: -0.381
local terms energy: -74.598750
where:
bonds (distance) C4'-P energy: -17.074
bonds (distance) P-C4' energy: -15.451
flat angles C4'-P-C4' energy: -15.937
flat angles P-C4'-P energy: -12.849
tors. eta vs tors. theta energy: -13.288
Dist. restrs. and SS energy: 7.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 6
Temperature: 1.092857
Total energy: -138.168065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.168065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.805808 (E_RNA)
where:
Base-Base interactions energy: -88.199
where: short stacking energy: -42.565
Base-Backbone interact. energy: 1.582
local terms energy: -68.188678
where:
bonds (distance) C4'-P energy: -17.277
bonds (distance) P-C4' energy: -20.501
flat angles C4'-P-C4' energy: -14.030
flat angles P-C4'-P energy: -14.286
tors. eta vs tors. theta energy: -2.095
Dist. restrs. and SS energy: 16.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 6
Temperature: 1.157143
Total energy: -187.005861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.005861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.219100 (E_RNA)
where:
Base-Base interactions energy: -131.742
where: short stacking energy: -54.354
Base-Backbone interact. energy: -0.166
local terms energy: -64.310792
where:
bonds (distance) C4'-P energy: -18.370
bonds (distance) P-C4' energy: -16.123
flat angles C4'-P-C4' energy: -15.987
flat angles P-C4'-P energy: -11.975
tors. eta vs tors. theta energy: -1.856
Dist. restrs. and SS energy: 9.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 6
Temperature: 1.221429
Total energy: -186.353653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.353653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.399616 (E_RNA)
where:
Base-Base interactions energy: -135.629
where: short stacking energy: -44.186
Base-Backbone interact. energy: 3.432
local terms energy: -57.202416
where:
bonds (distance) C4'-P energy: -15.577
bonds (distance) P-C4' energy: -11.007
flat angles C4'-P-C4' energy: -11.384
flat angles P-C4'-P energy: -9.790
tors. eta vs tors. theta energy: -9.445
Dist. restrs. and SS energy: 3.046 (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: 6
Temperature: 1.285714
Total energy: -115.299954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.299954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.603225 (E_RNA)
where:
Base-Base interactions energy: -69.187
where: short stacking energy: -25.043
Base-Backbone interact. energy: -0.464
local terms energy: -55.951769
where:
bonds (distance) C4'-P energy: -20.357
bonds (distance) P-C4' energy: -15.244
flat angles C4'-P-C4' energy: -17.640
flat angles P-C4'-P energy: -2.351
tors. eta vs tors. theta energy: -0.360
Dist. restrs. and SS energy: 10.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -98.624545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.624545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.123273 (E_RNA)
where:
Base-Base interactions energy: -57.840
where: short stacking energy: -27.292
Base-Backbone interact. energy: 0.292
local terms energy: -50.575958
where:
bonds (distance) C4'-P energy: -13.842
bonds (distance) P-C4' energy: -19.615
flat angles C4'-P-C4' energy: -11.292
flat angles P-C4'-P energy: -8.540
tors. eta vs tors. theta energy: 2.712
Dist. restrs. and SS energy: 9.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -249.264147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.264147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.691843 (E_RNA)
where:
Base-Base interactions energy: -174.710
where: short stacking energy: -63.473
Base-Backbone interact. energy: 3.249
local terms energy: -79.231382
where:
bonds (distance) C4'-P energy: -19.140
bonds (distance) P-C4' energy: -16.315
flat angles C4'-P-C4' energy: -24.989
flat angles P-C4'-P energy: -11.803
tors. eta vs tors. theta energy: -6.984
Dist. restrs. and SS energy: 1.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 7
Temperature: 0.964286
Total energy: -225.220799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.220799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.154215 (E_RNA)
where:
Base-Base interactions energy: -153.672
where: short stacking energy: -59.879
Base-Backbone interact. energy: 0.758
local terms energy: -78.239451
where:
bonds (distance) C4'-P energy: -16.776
bonds (distance) P-C4' energy: -18.366
flat angles C4'-P-C4' energy: -18.159
flat angles P-C4'-P energy: -12.204
tors. eta vs tors. theta energy: -12.734
Dist. restrs. and SS energy: 5.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 7
Temperature: 1.028571
Total energy: -191.518878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.518878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.085807 (E_RNA)
where:
Base-Base interactions energy: -130.089
where: short stacking energy: -58.060
Base-Backbone interact. energy: -0.405
local terms energy: -67.591807
where:
bonds (distance) C4'-P energy: -15.348
bonds (distance) P-C4' energy: -16.378
flat angles C4'-P-C4' energy: -16.263
flat angles P-C4'-P energy: -13.286
tors. eta vs tors. theta energy: -6.317
Dist. restrs. and SS energy: 6.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 7
Temperature: 1.092857
Total energy: -181.347972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.347972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.397478 (E_RNA)
where:
Base-Base interactions energy: -121.229
where: short stacking energy: -44.169
Base-Backbone interact. energy: 0.796
local terms energy: -68.964686
where:
bonds (distance) C4'-P energy: -15.688
bonds (distance) P-C4' energy: -17.483
flat angles C4'-P-C4' energy: -15.612
flat angles P-C4'-P energy: -13.397
tors. eta vs tors. theta energy: -6.785
Dist. restrs. and SS energy: 8.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 7
Temperature: 1.157143
Total energy: -114.992506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.992506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.963565 (E_RNA)
where:
Base-Base interactions energy: -77.440
where: short stacking energy: -37.010
Base-Backbone interact. energy: -0.452
local terms energy: -52.071610
where:
bonds (distance) C4'-P energy: -14.962
bonds (distance) P-C4' energy: -14.972
flat angles C4'-P-C4' energy: -13.543
flat angles P-C4'-P energy: -10.334
tors. eta vs tors. theta energy: 1.740
Dist. restrs. and SS energy: 14.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 7
Temperature: 1.221429
Total energy: -172.044347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.044347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.512868 (E_RNA)
where:
Base-Base interactions energy: -111.706
where: short stacking energy: -49.406
Base-Backbone interact. energy: -1.005
local terms energy: -64.802037
where:
bonds (distance) C4'-P energy: -5.495
bonds (distance) P-C4' energy: -19.065
flat angles C4'-P-C4' energy: -17.360
flat angles P-C4'-P energy: -10.721
tors. eta vs tors. theta energy: -12.162
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: 6
=====================================
Write number: 7
Temperature: 1.285714
Total energy: -112.491635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.491635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.080459 (E_RNA)
where:
Base-Base interactions energy: -72.104
where: short stacking energy: -19.943
Base-Backbone interact. energy: -0.465
local terms energy: -52.510893
where:
bonds (distance) C4'-P energy: -17.035
bonds (distance) P-C4' energy: -18.041
flat angles C4'-P-C4' energy: -11.414
flat angles P-C4'-P energy: -7.187
tors. eta vs tors. theta energy: 1.166
Dist. restrs. and SS energy: 12.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -97.235810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.235810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.817748 (E_RNA)
where:
Base-Base interactions energy: -65.691
where: short stacking energy: -27.986
Base-Backbone interact. energy: -1.160
local terms energy: -39.966334
where:
bonds (distance) C4'-P energy: -10.346
bonds (distance) P-C4' energy: -17.115
flat angles C4'-P-C4' energy: -9.320
flat angles P-C4'-P energy: -5.226
tors. eta vs tors. theta energy: 2.041
Dist. restrs. and SS energy: 9.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -251.819454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.819454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.913537 (E_RNA)
where:
Base-Base interactions energy: -171.743
where: short stacking energy: -63.584
Base-Backbone interact. energy: 0.610
local terms energy: -81.781133
where:
bonds (distance) C4'-P energy: -19.878
bonds (distance) P-C4' energy: -16.297
flat angles C4'-P-C4' energy: -19.332
flat angles P-C4'-P energy: -17.052
tors. eta vs tors. theta energy: -9.223
Dist. restrs. and SS energy: 1.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 8
Temperature: 0.964286
Total energy: -235.795445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.795445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.154579 (E_RNA)
where:
Base-Base interactions energy: -166.669
where: short stacking energy: -65.962
Base-Backbone interact. energy: -0.577
local terms energy: -75.907688
where:
bonds (distance) C4'-P energy: -18.577
bonds (distance) P-C4' energy: -18.326
flat angles C4'-P-C4' energy: -14.514
flat angles P-C4'-P energy: -10.712
tors. eta vs tors. theta energy: -13.779
Dist. restrs. and SS energy: 7.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 8
Temperature: 1.028571
Total energy: -211.776151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.776151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.840581 (E_RNA)
where:
Base-Base interactions energy: -145.225
where: short stacking energy: -46.367
Base-Backbone interact. energy: -0.047
local terms energy: -70.568454
where:
bonds (distance) C4'-P energy: -17.222
bonds (distance) P-C4' energy: -22.720
flat angles C4'-P-C4' energy: -11.609
flat angles P-C4'-P energy: -11.528
tors. eta vs tors. theta energy: -7.490
Dist. restrs. and SS energy: 4.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 8
Temperature: 1.092857
Total energy: -185.983257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.983257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.688202 (E_RNA)
where:
Base-Base interactions energy: -119.517
where: short stacking energy: -54.787
Base-Backbone interact. energy: -0.570
local terms energy: -74.601211
where:
bonds (distance) C4'-P energy: -17.909
bonds (distance) P-C4' energy: -18.201
flat angles C4'-P-C4' energy: -17.598
flat angles P-C4'-P energy: -11.372
tors. eta vs tors. theta energy: -9.521
Dist. restrs. and SS energy: 8.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 8
Temperature: 1.157143
Total energy: -169.906788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.906788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.313779 (E_RNA)
where:
Base-Base interactions energy: -108.180
where: short stacking energy: -51.191
Base-Backbone interact. energy: -0.750
local terms energy: -65.384163
where:
bonds (distance) C4'-P energy: -17.877
bonds (distance) P-C4' energy: -15.155
flat angles C4'-P-C4' energy: -16.809
flat angles P-C4'-P energy: -4.008
tors. eta vs tors. theta energy: -11.534
Dist. restrs. and SS energy: 4.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 8
Temperature: 1.221429
Total energy: -122.338050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.338050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.610505 (E_RNA)
where:
Base-Base interactions energy: -88.667
where: short stacking energy: -42.916
Base-Backbone interact. energy: 3.787
local terms energy: -47.729917
where:
bonds (distance) C4'-P energy: -10.359
bonds (distance) P-C4' energy: -17.026
flat angles C4'-P-C4' energy: -11.837
flat angles P-C4'-P energy: -7.880
tors. eta vs tors. theta energy: -0.627
Dist. restrs. and SS energy: 10.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 8
Temperature: 1.285714
Total energy: -98.352411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.352411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.003149 (E_RNA)
where:
Base-Base interactions energy: -67.003
where: short stacking energy: -27.459
Base-Backbone interact. energy: -0.890
local terms energy: -56.110198
where:
bonds (distance) C4'-P energy: -15.475
bonds (distance) P-C4' energy: -15.785
flat angles C4'-P-C4' energy: -15.202
flat angles P-C4'-P energy: -7.389
tors. eta vs tors. theta energy: -2.259
Dist. restrs. and SS energy: 25.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -108.582833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.582833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.826012 (E_RNA)
where:
Base-Base interactions energy: -58.790
where: short stacking energy: -27.930
Base-Backbone interact. energy: -0.974
local terms energy: -57.062439
where:
bonds (distance) C4'-P energy: -17.435
bonds (distance) P-C4' energy: -16.040
flat angles C4'-P-C4' energy: -14.226
flat angles P-C4'-P energy: -7.768
tors. eta vs tors. theta energy: -1.593
Dist. restrs. and SS energy: 8.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -253.371717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.371717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.073859 (E_RNA)
where:
Base-Base interactions energy: -172.774
where: short stacking energy: -70.783
Base-Backbone interact. energy: -1.222
local terms energy: -81.077926
where:
bonds (distance) C4'-P energy: -19.952
bonds (distance) P-C4' energy: -21.912
flat angles C4'-P-C4' energy: -18.788
flat angles P-C4'-P energy: -10.675
tors. eta vs tors. theta energy: -9.750
Dist. restrs. and SS energy: 1.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 9
Temperature: 0.964286
Total energy: -235.255817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.255817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.256835 (E_RNA)
where:
Base-Base interactions energy: -168.075
where: short stacking energy: -59.511
Base-Backbone interact. energy: -0.370
local terms energy: -73.811909
where:
bonds (distance) C4'-P energy: -19.513
bonds (distance) P-C4' energy: -18.358
flat angles C4'-P-C4' energy: -14.049
flat angles P-C4'-P energy: -10.551
tors. eta vs tors. theta energy: -11.341
Dist. restrs. and SS energy: 7.001 (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: 9
Temperature: 1.028571
Total energy: -215.847179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.847179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.580768 (E_RNA)
where:
Base-Base interactions energy: -150.638
where: short stacking energy: -60.653
Base-Backbone interact. energy: -0.355
local terms energy: -65.587529
where:
bonds (distance) C4'-P energy: -20.109
bonds (distance) P-C4' energy: -14.095
flat angles C4'-P-C4' energy: -10.990
flat angles P-C4'-P energy: -13.468
tors. eta vs tors. theta energy: -6.925
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 9
Temperature: 1.092857
Total energy: -182.322824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.322824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.988935 (E_RNA)
where:
Base-Base interactions energy: -121.937
where: short stacking energy: -56.698
Base-Backbone interact. energy: -0.815
local terms energy: -66.237208
where:
bonds (distance) C4'-P energy: -18.048
bonds (distance) P-C4' energy: -18.203
flat angles C4'-P-C4' energy: -10.031
flat angles P-C4'-P energy: -9.297
tors. eta vs tors. theta energy: -10.658
Dist. restrs. and SS energy: 6.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 9
Temperature: 1.157143
Total energy: -175.052656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.052656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.579330 (E_RNA)
where:
Base-Base interactions energy: -116.437
where: short stacking energy: -35.516
Base-Backbone interact. energy: -0.603
local terms energy: -63.539401
where:
bonds (distance) C4'-P energy: -15.220
bonds (distance) P-C4' energy: -13.317
flat angles C4'-P-C4' energy: -19.767
flat angles P-C4'-P energy: -9.581
tors. eta vs tors. theta energy: -5.654
Dist. restrs. and SS energy: 5.527 (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: 5
=====================================
Write number: 9
Temperature: 1.221429
Total energy: -151.724532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.724532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.593298 (E_RNA)
where:
Base-Base interactions energy: -109.780
where: short stacking energy: -32.207
Base-Backbone interact. energy: -1.796
local terms energy: -57.016931
where:
bonds (distance) C4'-P energy: -14.839
bonds (distance) P-C4' energy: -15.351
flat angles C4'-P-C4' energy: -19.886
flat angles P-C4'-P energy: -3.153
tors. eta vs tors. theta energy: -3.788
Dist. restrs. and SS energy: 16.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 9
Temperature: 1.285714
Total energy: -78.411583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -78.411583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.949004 (E_RNA)
where:
Base-Base interactions energy: -47.144
where: short stacking energy: -16.550
Base-Backbone interact. energy: 1.296
local terms energy: -51.101415
where:
bonds (distance) C4'-P energy: -17.223
bonds (distance) P-C4' energy: -21.161
flat angles C4'-P-C4' energy: -8.705
flat angles P-C4'-P energy: -8.031
tors. eta vs tors. theta energy: 4.019
Dist. restrs. and SS energy: 18.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -119.813754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.813754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.979629 (E_RNA)
where:
Base-Base interactions energy: -77.917
where: short stacking energy: -39.491
Base-Backbone interact. energy: -0.668
local terms energy: -54.394968
where:
bonds (distance) C4'-P energy: -16.155
bonds (distance) P-C4' energy: -16.712
flat angles C4'-P-C4' energy: -12.009
flat angles P-C4'-P energy: -4.731
tors. eta vs tors. theta energy: -4.788
Dist. restrs. and SS energy: 13.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -259.854791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.854791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.985737 (E_RNA)
where:
Base-Base interactions energy: -181.450
where: short stacking energy: -69.488
Base-Backbone interact. energy: -0.949
local terms energy: -78.585873
where:
bonds (distance) C4'-P energy: -21.120
bonds (distance) P-C4' energy: -15.438
flat angles C4'-P-C4' energy: -17.477
flat angles P-C4'-P energy: -13.341
tors. eta vs tors. theta energy: -11.209
Dist. restrs. and SS energy: 1.131 (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: 2
=====================================
Write number: 10
Temperature: 0.964286
Total energy: -238.925907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.925907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.229974 (E_RNA)
where:
Base-Base interactions energy: -164.929
where: short stacking energy: -57.004
Base-Backbone interact. energy: -0.247
local terms energy: -78.054124
where:
bonds (distance) C4'-P energy: -16.718
bonds (distance) P-C4' energy: -20.450
flat angles C4'-P-C4' energy: -16.421
flat angles P-C4'-P energy: -14.961
tors. eta vs tors. theta energy: -9.505
Dist. restrs. and SS energy: 4.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 10
Temperature: 1.028571
Total energy: -193.198617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.198617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.320933 (E_RNA)
where:
Base-Base interactions energy: -134.540
where: short stacking energy: -56.495
Base-Backbone interact. energy: -0.496
local terms energy: -63.284717
where:
bonds (distance) C4'-P energy: -17.021
bonds (distance) P-C4' energy: -20.341
flat angles C4'-P-C4' energy: -13.715
flat angles P-C4'-P energy: -6.238
tors. eta vs tors. theta energy: -5.971
Dist. restrs. and SS energy: 5.122 (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: 4
=====================================
Write number: 10
Temperature: 1.092857
Total energy: -212.574168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.574168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.312601 (E_RNA)
where:
Base-Base interactions energy: -144.709
where: short stacking energy: -44.924
Base-Backbone interact. energy: -0.386
local terms energy: -68.217636
where:
bonds (distance) C4'-P energy: -18.645
bonds (distance) P-C4' energy: -17.644
flat angles C4'-P-C4' energy: -14.277
flat angles P-C4'-P energy: -11.165
tors. eta vs tors. theta energy: -6.487
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 10
Temperature: 1.157143
Total energy: -163.480573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.480573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.277795 (E_RNA)
where:
Base-Base interactions energy: -112.507
where: short stacking energy: -39.175
Base-Backbone interact. energy: -1.475
local terms energy: -54.295567
where:
bonds (distance) C4'-P energy: -16.251
bonds (distance) P-C4' energy: -18.911
flat angles C4'-P-C4' energy: -15.865
flat angles P-C4'-P energy: -2.053
tors. eta vs tors. theta energy: -1.216
Dist. restrs. and SS energy: 4.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 10
Temperature: 1.221429
Total energy: -146.813498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.813498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.543807 (E_RNA)
where:
Base-Base interactions energy: -106.825
where: short stacking energy: -40.950
Base-Backbone interact. energy: -0.599
local terms energy: -58.119610
where:
bonds (distance) C4'-P energy: -13.671
bonds (distance) P-C4' energy: -13.855
flat angles C4'-P-C4' energy: -17.222
flat angles P-C4'-P energy: -6.939
tors. eta vs tors. theta energy: -6.432
Dist. restrs. and SS energy: 18.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 10
Temperature: 1.285714
Total energy: -157.349268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.349268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.040060 (E_RNA)
where:
Base-Base interactions energy: -100.906
where: short stacking energy: -46.642
Base-Backbone interact. energy: -0.206
local terms energy: -56.927707
where:
bonds (distance) C4'-P energy: -11.632
bonds (distance) P-C4' energy: -13.713
flat angles C4'-P-C4' energy: -13.156
flat angles P-C4'-P energy: -12.161
tors. eta vs tors. theta energy: -6.266
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -107.994127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.994127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.061605 (E_RNA)
where:
Base-Base interactions energy: -57.581
where: short stacking energy: -26.785
Base-Backbone interact. energy: -1.023
local terms energy: -59.457931
where:
bonds (distance) C4'-P energy: -16.781
bonds (distance) P-C4' energy: -18.850
flat angles C4'-P-C4' energy: -16.910
flat angles P-C4'-P energy: -4.282
tors. eta vs tors. theta energy: -2.636
Dist. restrs. and SS energy: 10.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -255.419648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.419648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.349332 (E_RNA)
where:
Base-Base interactions energy: -177.638
where: short stacking energy: -69.288
Base-Backbone interact. energy: -0.544
local terms energy: -78.167447
where:
bonds (distance) C4'-P energy: -21.362
bonds (distance) P-C4' energy: -17.820
flat angles C4'-P-C4' energy: -18.061
flat angles P-C4'-P energy: -13.606
tors. eta vs tors. theta energy: -7.318
Dist. restrs. and SS energy: 0.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 11
Temperature: 0.964286
Total energy: -214.380284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.380284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.024600 (E_RNA)
where:
Base-Base interactions energy: -145.793
where: short stacking energy: -59.593
Base-Backbone interact. energy: -0.918
local terms energy: -76.313629
where:
bonds (distance) C4'-P energy: -18.751
bonds (distance) P-C4' energy: -22.716
flat angles C4'-P-C4' energy: -12.724
flat angles P-C4'-P energy: -12.464
tors. eta vs tors. theta energy: -9.658
Dist. restrs. and SS energy: 8.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 11
Temperature: 1.028571
Total energy: -238.165455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.165455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.633584 (E_RNA)
where:
Base-Base interactions energy: -161.803
where: short stacking energy: -69.958
Base-Backbone interact. energy: -0.456
local terms energy: -80.374437
where:
bonds (distance) C4'-P energy: -17.402
bonds (distance) P-C4' energy: -21.034
flat angles C4'-P-C4' energy: -16.414
flat angles P-C4'-P energy: -9.573
tors. eta vs tors. theta energy: -15.952
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: 4, replica: 4
=====================================
Write number: 11
Temperature: 1.092857
Total energy: -241.195248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.195248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.812662 (E_RNA)
where:
Base-Base interactions energy: -172.257
where: short stacking energy: -57.818
Base-Backbone interact. energy: 0.197
local terms energy: -69.752048
where:
bonds (distance) C4'-P energy: -16.883
bonds (distance) P-C4' energy: -21.668
flat angles C4'-P-C4' energy: -14.659
flat angles P-C4'-P energy: -11.284
tors. eta vs tors. theta energy: -5.257
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 11
Temperature: 1.157143
Total energy: -184.742556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.742556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.670145 (E_RNA)
where:
Base-Base interactions energy: -119.694
where: short stacking energy: -45.044
Base-Backbone interact. energy: -0.539
local terms energy: -67.437798
where:
bonds (distance) C4'-P energy: -17.948
bonds (distance) P-C4' energy: -19.428
flat angles C4'-P-C4' energy: -15.622
flat angles P-C4'-P energy: -12.156
tors. eta vs tors. theta energy: -2.284
Dist. restrs. and SS energy: 2.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 11
Temperature: 1.221429
Total energy: -168.842723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.842723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.129597 (E_RNA)
where:
Base-Base interactions energy: -114.222
where: short stacking energy: -41.858
Base-Backbone interact. energy: 0.520
local terms energy: -56.427196
where:
bonds (distance) C4'-P energy: -13.961
bonds (distance) P-C4' energy: -18.962
flat angles C4'-P-C4' energy: -8.250
flat angles P-C4'-P energy: -12.648
tors. eta vs tors. theta energy: -2.606
Dist. restrs. and SS energy: 1.287 (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: 5
=====================================
Write number: 11
Temperature: 1.285714
Total energy: -147.812030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.812030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.483978 (E_RNA)
where:
Base-Base interactions energy: -96.967
where: short stacking energy: -47.761
Base-Backbone interact. energy: -2.221
local terms energy: -57.295692
where:
bonds (distance) C4'-P energy: -13.232
bonds (distance) P-C4' energy: -15.625
flat angles C4'-P-C4' energy: -18.710
flat angles P-C4'-P energy: -4.583
tors. eta vs tors. theta energy: -5.145
Dist. restrs. and SS energy: 8.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -105.968979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.968979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.790372 (E_RNA)
where:
Base-Base interactions energy: -61.737
where: short stacking energy: -28.223
Base-Backbone interact. energy: -0.533
local terms energy: -53.520153
where:
bonds (distance) C4'-P energy: -12.163
bonds (distance) P-C4' energy: -16.971
flat angles C4'-P-C4' energy: -15.683
flat angles P-C4'-P energy: -5.218
tors. eta vs tors. theta energy: -3.484
Dist. restrs. and SS energy: 9.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -245.114873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.114873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.256330 (E_RNA)
where:
Base-Base interactions energy: -160.045
where: short stacking energy: -57.213
Base-Backbone interact. energy: -0.259
local terms energy: -85.951974
where:
bonds (distance) C4'-P energy: -16.881
bonds (distance) P-C4' energy: -22.753
flat angles C4'-P-C4' energy: -21.999
flat angles P-C4'-P energy: -16.725
tors. eta vs tors. theta energy: -7.595
Dist. restrs. and SS energy: 1.141 (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: 7
=====================================
Write number: 12
Temperature: 0.964286
Total energy: -215.117720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.117720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.045628 (E_RNA)
where:
Base-Base interactions energy: -150.967
where: short stacking energy: -70.274
Base-Backbone interact. energy: -0.209
local terms energy: -71.869238
where:
bonds (distance) C4'-P energy: -17.020
bonds (distance) P-C4' energy: -17.443
flat angles C4'-P-C4' energy: -15.313
flat angles P-C4'-P energy: -11.656
tors. eta vs tors. theta energy: -10.437
Dist. restrs. and SS energy: 7.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 12
Temperature: 1.028571
Total energy: -251.234053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.234053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.790674 (E_RNA)
where:
Base-Base interactions energy: -176.331
where: short stacking energy: -73.215
Base-Backbone interact. energy: -0.487
local terms energy: -75.973235
where:
bonds (distance) C4'-P energy: -19.247
bonds (distance) P-C4' energy: -16.086
flat angles C4'-P-C4' energy: -17.615
flat angles P-C4'-P energy: -12.047
tors. eta vs tors. theta energy: -10.978
Dist. restrs. and SS energy: 1.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 12
Temperature: 1.092857
Total energy: -241.908893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.908893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.989250 (E_RNA)
where:
Base-Base interactions energy: -166.224
where: short stacking energy: -74.156
Base-Backbone interact. energy: -0.445
local terms energy: -81.320640
where:
bonds (distance) C4'-P energy: -17.393
bonds (distance) P-C4' energy: -20.190
flat angles C4'-P-C4' energy: -17.779
flat angles P-C4'-P energy: -10.715
tors. eta vs tors. theta energy: -15.244
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: 5, replica: 1
=====================================
Write number: 12
Temperature: 1.157143
Total energy: -176.123663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.123663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.174217 (E_RNA)
where:
Base-Base interactions energy: -112.294
where: short stacking energy: -43.375
Base-Backbone interact. energy: -0.057
local terms energy: -67.822479
where:
bonds (distance) C4'-P energy: -21.760
bonds (distance) P-C4' energy: -19.457
flat angles C4'-P-C4' energy: -14.086
flat angles P-C4'-P energy: -8.628
tors. eta vs tors. theta energy: -3.892
Dist. restrs. and SS energy: 4.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 12
Temperature: 1.221429
Total energy: -174.938586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.938586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.859941 (E_RNA)
where:
Base-Base interactions energy: -120.960
where: short stacking energy: -52.563
Base-Backbone interact. energy: 0.635
local terms energy: -56.535648
where:
bonds (distance) C4'-P energy: -9.151
bonds (distance) P-C4' energy: -16.907
flat angles C4'-P-C4' energy: -12.507
flat angles P-C4'-P energy: -13.299
tors. eta vs tors. theta energy: -4.672
Dist. restrs. and SS energy: 1.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 12
Temperature: 1.285714
Total energy: -144.455844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.455844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.136817 (E_RNA)
where:
Base-Base interactions energy: -95.171
where: short stacking energy: -35.921
Base-Backbone interact. energy: -0.635
local terms energy: -62.330061
where:
bonds (distance) C4'-P energy: -13.700
bonds (distance) P-C4' energy: -15.983
flat angles C4'-P-C4' energy: -17.581
flat angles P-C4'-P energy: -11.446
tors. eta vs tors. theta energy: -3.619
Dist. restrs. and SS energy: 13.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -77.776936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -77.776936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.799789 (E_RNA)
where:
Base-Base interactions energy: -41.383
where: short stacking energy: -23.216
Base-Backbone interact. energy: -1.170
local terms energy: -47.246190
where:
bonds (distance) C4'-P energy: -14.274
bonds (distance) P-C4' energy: -14.560
flat angles C4'-P-C4' energy: -13.501
flat angles P-C4'-P energy: -10.131
tors. eta vs tors. theta energy: 5.219
Dist. restrs. and SS energy: 12.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -247.654106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.654106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.577536 (E_RNA)
where:
Base-Base interactions energy: -169.813
where: short stacking energy: -67.118
Base-Backbone interact. energy: -1.487
local terms energy: -77.277688
where:
bonds (distance) C4'-P energy: -19.889
bonds (distance) P-C4' energy: -14.374
flat angles C4'-P-C4' energy: -20.617
flat angles P-C4'-P energy: -15.241
tors. eta vs tors. theta energy: -7.156
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 13
Temperature: 0.964286
Total energy: -254.054902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.054902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.072942 (E_RNA)
where:
Base-Base interactions energy: -187.071
where: short stacking energy: -70.146
Base-Backbone interact. energy: 0.193
local terms energy: -68.195303
where:
bonds (distance) C4'-P energy: -15.219
bonds (distance) P-C4' energy: -17.632
flat angles C4'-P-C4' energy: -14.700
flat angles P-C4'-P energy: -10.558
tors. eta vs tors. theta energy: -10.086
Dist. restrs. and SS energy: 1.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 13
Temperature: 1.028571
Total energy: -205.866021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.866021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.527294 (E_RNA)
where:
Base-Base interactions energy: -133.828
where: short stacking energy: -58.711
Base-Backbone interact. energy: -0.633
local terms energy: -78.065885
where:
bonds (distance) C4'-P energy: -19.090
bonds (distance) P-C4' energy: -21.810
flat angles C4'-P-C4' energy: -17.025
flat angles P-C4'-P energy: -11.369
tors. eta vs tors. theta energy: -8.772
Dist. restrs. and SS energy: 6.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 13
Temperature: 1.092857
Total energy: -230.974056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.974056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.157069 (E_RNA)
where:
Base-Base interactions energy: -168.617
where: short stacking energy: -75.187
Base-Backbone interact. energy: -0.980
local terms energy: -66.559582
where:
bonds (distance) C4'-P energy: -12.282
bonds (distance) P-C4' energy: -17.323
flat angles C4'-P-C4' energy: -12.554
flat angles P-C4'-P energy: -7.574
tors. eta vs tors. theta energy: -16.827
Dist. restrs. and SS energy: 5.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 13
Temperature: 1.157143
Total energy: -186.551311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.551311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.291798 (E_RNA)
where:
Base-Base interactions energy: -120.820
where: short stacking energy: -49.507
Base-Backbone interact. energy: -1.298
local terms energy: -67.174117
where:
bonds (distance) C4'-P energy: -13.911
bonds (distance) P-C4' energy: -19.839
flat angles C4'-P-C4' energy: -15.447
flat angles P-C4'-P energy: -7.902
tors. eta vs tors. theta energy: -10.075
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: 6, replica: 8
=====================================
Write number: 13
Temperature: 1.221429
Total energy: -193.917407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.917407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.065572 (E_RNA)
where:
Base-Base interactions energy: -147.785
where: short stacking energy: -48.539
Base-Backbone interact. energy: -1.586
local terms energy: -47.694583
where:
bonds (distance) C4'-P energy: -7.114
bonds (distance) P-C4' energy: -11.104
flat angles C4'-P-C4' energy: -17.155
flat angles P-C4'-P energy: -7.211
tors. eta vs tors. theta energy: -5.110
Dist. restrs. and SS energy: 3.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 13
Temperature: 1.285714
Total energy: -141.885285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.885285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.918869 (E_RNA)
where:
Base-Base interactions energy: -81.654
where: short stacking energy: -33.682
Base-Backbone interact. energy: -0.778
local terms energy: -67.486399
where:
bonds (distance) C4'-P energy: -15.850
bonds (distance) P-C4' energy: -20.612
flat angles C4'-P-C4' energy: -19.503
flat angles P-C4'-P energy: -9.900
tors. eta vs tors. theta energy: -1.621
Dist. restrs. and SS energy: 8.034 (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: 6
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -91.854541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.854541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.419592 (E_RNA)
where:
Base-Base interactions energy: -48.370
where: short stacking energy: -26.709
Base-Backbone interact. energy: 1.737
local terms energy: -56.787135
where:
bonds (distance) C4'-P energy: -19.276
bonds (distance) P-C4' energy: -20.568
flat angles C4'-P-C4' energy: -11.862
flat angles P-C4'-P energy: -7.897
tors. eta vs tors. theta energy: 2.816
Dist. restrs. and SS energy: 11.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -267.708326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.708326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.192162 (E_RNA)
where:
Base-Base interactions energy: -192.371
where: short stacking energy: -65.486
Base-Backbone interact. energy: -0.042
local terms energy: -75.780049
where:
bonds (distance) C4'-P energy: -16.959
bonds (distance) P-C4' energy: -18.862
flat angles C4'-P-C4' energy: -14.750
flat angles P-C4'-P energy: -16.750
tors. eta vs tors. theta energy: -8.459
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 14
Temperature: 0.964286
Total energy: -244.730275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.730275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.609466 (E_RNA)
where:
Base-Base interactions energy: -165.662
where: short stacking energy: -62.263
Base-Backbone interact. energy: -0.339
local terms energy: -79.608417
where:
bonds (distance) C4'-P energy: -19.603
bonds (distance) P-C4' energy: -22.243
flat angles C4'-P-C4' energy: -15.220
flat angles P-C4'-P energy: -10.922
tors. eta vs tors. theta energy: -11.620
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 14
Temperature: 1.028571
Total energy: -240.373349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.373349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.082208 (E_RNA)
where:
Base-Base interactions energy: -170.769
where: short stacking energy: -71.516
Base-Backbone interact. energy: -0.371
local terms energy: -76.941708
where:
bonds (distance) C4'-P energy: -14.695
bonds (distance) P-C4' energy: -23.001
flat angles C4'-P-C4' energy: -14.145
flat angles P-C4'-P energy: -8.940
tors. eta vs tors. theta energy: -16.161
Dist. restrs. and SS energy: 7.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 14
Temperature: 1.092857
Total energy: -193.269732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.269732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.918350 (E_RNA)
where:
Base-Base interactions energy: -131.282
where: short stacking energy: -52.552
Base-Backbone interact. energy: -1.035
local terms energy: -65.601695
where:
bonds (distance) C4'-P energy: -10.701
bonds (distance) P-C4' energy: -21.235
flat angles C4'-P-C4' energy: -15.317
flat angles P-C4'-P energy: -11.424
tors. eta vs tors. theta energy: -6.925
Dist. restrs. and SS energy: 4.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 14
Temperature: 1.157143
Total energy: -232.041472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.041472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.286552 (E_RNA)
where:
Base-Base interactions energy: -171.305
where: short stacking energy: -68.271
Base-Backbone interact. energy: -0.401
local terms energy: -60.581244
where:
bonds (distance) C4'-P energy: -15.494
bonds (distance) P-C4' energy: -17.827
flat angles C4'-P-C4' energy: -12.707
flat angles P-C4'-P energy: -6.462
tors. eta vs tors. theta energy: -8.091
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: 1
=====================================
Write number: 14
Temperature: 1.221429
Total energy: -161.014784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.014784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.921745 (E_RNA)
where:
Base-Base interactions energy: -103.318
where: short stacking energy: -40.379
Base-Backbone interact. energy: 1.020
local terms energy: -61.623064
where:
bonds (distance) C4'-P energy: -14.686
bonds (distance) P-C4' energy: -19.195
flat angles C4'-P-C4' energy: -13.930
flat angles P-C4'-P energy: -5.013
tors. eta vs tors. theta energy: -8.799
Dist. restrs. and SS energy: 2.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 14
Temperature: 1.285714
Total energy: -165.596430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.596430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.435350 (E_RNA)
where:
Base-Base interactions energy: -123.690
where: short stacking energy: -53.936
Base-Backbone interact. energy: -1.022
local terms energy: -44.722872
where:
bonds (distance) C4'-P energy: -3.845
bonds (distance) P-C4' energy: -13.791
flat angles C4'-P-C4' energy: -14.881
flat angles P-C4'-P energy: -5.677
tors. eta vs tors. theta energy: -6.528
Dist. restrs. and SS energy: 3.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -119.223229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.223229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.160265 (E_RNA)
where:
Base-Base interactions energy: -83.284
where: short stacking energy: -44.616
Base-Backbone interact. energy: -0.549
local terms energy: -50.326927
where:
bonds (distance) C4'-P energy: -7.439
bonds (distance) P-C4' energy: -13.264
flat angles C4'-P-C4' energy: -17.628
flat angles P-C4'-P energy: -2.312
tors. eta vs tors. theta energy: -9.683
Dist. restrs. and SS energy: 14.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -267.058170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.058170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.414606 (E_RNA)
where:
Base-Base interactions energy: -188.020
where: short stacking energy: -70.653
Base-Backbone interact. energy: 0.471
local terms energy: -79.865464
where:
bonds (distance) C4'-P energy: -22.378
bonds (distance) P-C4' energy: -19.695
flat angles C4'-P-C4' energy: -18.165
flat angles P-C4'-P energy: -7.678
tors. eta vs tors. theta energy: -11.950
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 15
Temperature: 0.964286
Total energy: -265.595878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.595878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.145853 (E_RNA)
where:
Base-Base interactions energy: -180.345
where: short stacking energy: -75.622
Base-Backbone interact. energy: -0.905
local terms energy: -92.896346
where:
bonds (distance) C4'-P energy: -19.128
bonds (distance) P-C4' energy: -21.474
flat angles C4'-P-C4' energy: -19.400
flat angles P-C4'-P energy: -15.016
tors. eta vs tors. theta energy: -17.880
Dist. restrs. and SS energy: 8.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 15
Temperature: 1.028571
Total energy: -243.794917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.794917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.422803 (E_RNA)
where:
Base-Base interactions energy: -164.990
where: short stacking energy: -53.995
Base-Backbone interact. energy: -0.690
local terms energy: -79.742984
where:
bonds (distance) C4'-P energy: -16.558
bonds (distance) P-C4' energy: -21.732
flat angles C4'-P-C4' energy: -20.700
flat angles P-C4'-P energy: -12.045
tors. eta vs tors. theta energy: -8.709
Dist. restrs. and SS energy: 1.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 15
Temperature: 1.092857
Total energy: -221.292678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.292678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.862050 (E_RNA)
where:
Base-Base interactions energy: -149.102
where: short stacking energy: -57.793
Base-Backbone interact. energy: -0.587
local terms energy: -72.173026
where:
bonds (distance) C4'-P energy: -20.842
bonds (distance) P-C4' energy: -19.538
flat angles C4'-P-C4' energy: -15.532
flat angles P-C4'-P energy: -9.841
tors. eta vs tors. theta energy: -6.420
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 15
Temperature: 1.157143
Total energy: -180.951042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.951042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.175351 (E_RNA)
where:
Base-Base interactions energy: -122.993
where: short stacking energy: -58.969
Base-Backbone interact. energy: 1.014
local terms energy: -65.196594
where:
bonds (distance) C4'-P energy: -18.709
bonds (distance) P-C4' energy: -19.908
flat angles C4'-P-C4' energy: -14.184
flat angles P-C4'-P energy: -7.836
tors. eta vs tors. theta energy: -4.559
Dist. restrs. and SS energy: 6.224 (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: 15
Temperature: 1.221429
Total energy: -141.554531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.554531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.608953 (E_RNA)
where:
Base-Base interactions energy: -87.017
where: short stacking energy: -23.342
Base-Backbone interact. energy: -1.195
local terms energy: -61.396720
where:
bonds (distance) C4'-P energy: -15.762
bonds (distance) P-C4' energy: -18.610
flat angles C4'-P-C4' energy: -18.534
flat angles P-C4'-P energy: -7.055
tors. eta vs tors. theta energy: -1.435
Dist. restrs. and SS energy: 8.054 (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: 15
Temperature: 1.285714
Total energy: -172.751276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.751276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.527733 (E_RNA)
where:
Base-Base interactions energy: -107.807
where: short stacking energy: -41.899
Base-Backbone interact. energy: 0.594
local terms energy: -70.315384
where:
bonds (distance) C4'-P energy: -14.069
bonds (distance) P-C4' energy: -20.587
flat angles C4'-P-C4' energy: -15.445
flat angles P-C4'-P energy: -12.710
tors. eta vs tors. theta energy: -7.504
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: 8, replica: 6
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -144.505394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.505394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.878956 (E_RNA)
where:
Base-Base interactions energy: -89.597
where: short stacking energy: -34.550
Base-Backbone interact. energy: -0.727
local terms energy: -61.554697
where:
bonds (distance) C4'-P energy: -9.879
bonds (distance) P-C4' energy: -18.741
flat angles C4'-P-C4' energy: -15.916
flat angles P-C4'-P energy: -11.877
tors. eta vs tors. theta energy: -5.142
Dist. restrs. and SS energy: 7.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -269.523173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.523173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.580525 (E_RNA)
where:
Base-Base interactions energy: -190.192
where: short stacking energy: -78.394
Base-Backbone interact. energy: -1.512
local terms energy: -85.877041
where:
bonds (distance) C4'-P energy: -16.144
bonds (distance) P-C4' energy: -19.167
flat angles C4'-P-C4' energy: -22.632
flat angles P-C4'-P energy: -12.093
tors. eta vs tors. theta energy: -15.841
Dist. restrs. and SS energy: 8.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 16
Temperature: 0.964286
Total energy: -256.040529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.040529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.812409 (E_RNA)
where:
Base-Base interactions energy: -182.380
where: short stacking energy: -66.434
Base-Backbone interact. energy: -0.249
local terms energy: -74.183739
where:
bonds (distance) C4'-P energy: -22.563
bonds (distance) P-C4' energy: -18.613
flat angles C4'-P-C4' energy: -9.983
flat angles P-C4'-P energy: -13.362
tors. eta vs tors. theta energy: -9.663
Dist. restrs. and SS energy: 0.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 16
Temperature: 1.028571
Total energy: -235.724817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.724817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.022906 (E_RNA)
where:
Base-Base interactions energy: -163.707
where: short stacking energy: -64.199
Base-Backbone interact. energy: -0.901
local terms energy: -71.414705
where:
bonds (distance) C4'-P energy: -19.806
bonds (distance) P-C4' energy: -20.476
flat angles C4'-P-C4' energy: -10.914
flat angles P-C4'-P energy: -13.810
tors. eta vs tors. theta energy: -6.408
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 16
Temperature: 1.092857
Total energy: -245.827375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.827375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.319707 (E_RNA)
where:
Base-Base interactions energy: -173.793
where: short stacking energy: -55.193
Base-Backbone interact. energy: -0.064
local terms energy: -73.462337
where:
bonds (distance) C4'-P energy: -11.374
bonds (distance) P-C4' energy: -21.077
flat angles C4'-P-C4' energy: -17.777
flat angles P-C4'-P energy: -13.405
tors. eta vs tors. theta energy: -9.830
Dist. restrs. and SS energy: 1.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 16
Temperature: 1.157143
Total energy: -158.850556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.850556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.703086 (E_RNA)
where:
Base-Base interactions energy: -98.535
where: short stacking energy: -25.199
Base-Backbone interact. energy: -1.153
local terms energy: -65.015510
where:
bonds (distance) C4'-P energy: -20.282
bonds (distance) P-C4' energy: -22.388
flat angles C4'-P-C4' energy: -15.524
flat angles P-C4'-P energy: -6.539
tors. eta vs tors. theta energy: -0.283
Dist. restrs. and SS energy: 5.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 16
Temperature: 1.221429
Total energy: -173.689389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.689389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.402130 (E_RNA)
where:
Base-Base interactions energy: -125.639
where: short stacking energy: -55.831
Base-Backbone interact. energy: 0.335
local terms energy: -58.097690
where:
bonds (distance) C4'-P energy: -17.248
bonds (distance) P-C4' energy: -18.171
flat angles C4'-P-C4' energy: -9.067
flat angles P-C4'-P energy: -11.900
tors. eta vs tors. theta energy: -1.713
Dist. restrs. and SS energy: 9.713 (S_DIST_RNA)
chem. 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: -198.595100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.595100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.336947 (E_RNA)
where:
Base-Base interactions energy: -135.042
where: short stacking energy: -47.885
Base-Backbone interact. energy: -0.196
local terms energy: -65.099414
where:
bonds (distance) C4'-P energy: -12.852
bonds (distance) P-C4' energy: -19.170
flat angles C4'-P-C4' energy: -15.106
flat angles P-C4'-P energy: -9.284
tors. eta vs tors. theta energy: -8.687
Dist. restrs. and SS energy: 1.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -112.565768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.565768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.208270 (E_RNA)
where:
Base-Base interactions energy: -64.189
where: short stacking energy: -14.514
Base-Backbone interact. energy: -0.175
local terms energy: -56.843371
where:
bonds (distance) C4'-P energy: -15.609
bonds (distance) P-C4' energy: -23.275
flat angles C4'-P-C4' energy: -17.985
flat angles P-C4'-P energy: -3.407
tors. eta vs tors. theta energy: 3.432
Dist. restrs. and SS energy: 8.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -265.503581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.503581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.897501 (E_RNA)
where:
Base-Base interactions energy: -176.895
where: short stacking energy: -68.525
Base-Backbone interact. energy: -0.083
local terms energy: -95.919500
where:
bonds (distance) C4'-P energy: -22.481
bonds (distance) P-C4' energy: -23.378
flat angles C4'-P-C4' energy: -20.170
flat angles P-C4'-P energy: -14.211
tors. eta vs tors. theta energy: -15.679
Dist. restrs. and SS energy: 7.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 17
Temperature: 0.964286
Total energy: -245.958776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.958776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.034711 (E_RNA)
where:
Base-Base interactions energy: -179.118
where: short stacking energy: -66.526
Base-Backbone interact. energy: -0.870
local terms energy: -67.046603
where:
bonds (distance) C4'-P energy: -17.881
bonds (distance) P-C4' energy: -21.207
flat angles C4'-P-C4' energy: -9.084
flat angles P-C4'-P energy: -8.381
tors. eta vs tors. theta energy: -10.494
Dist. restrs. and SS energy: 1.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 17
Temperature: 1.028571
Total energy: -228.661858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.661858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.589077 (E_RNA)
where:
Base-Base interactions energy: -162.832
where: short stacking energy: -61.179
Base-Backbone interact. energy: -0.525
local terms energy: -69.232631
where:
bonds (distance) C4'-P energy: -17.775
bonds (distance) P-C4' energy: -16.750
flat angles C4'-P-C4' energy: -20.640
flat angles P-C4'-P energy: -7.404
tors. eta vs tors. theta energy: -6.664
Dist. restrs. and SS energy: 3.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 17
Temperature: 1.092857
Total energy: -244.821960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.821960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.622788 (E_RNA)
where:
Base-Base interactions energy: -166.015
where: short stacking energy: -58.118
Base-Backbone interact. energy: -1.264
local terms energy: -80.343831
where:
bonds (distance) C4'-P energy: -20.490
bonds (distance) P-C4' energy: -18.681
flat angles C4'-P-C4' energy: -18.611
flat angles P-C4'-P energy: -13.381
tors. eta vs tors. theta energy: -9.180
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: 5, replica: 1
=====================================
Write number: 17
Temperature: 1.157143
Total energy: -166.021199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.021199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.018430 (E_RNA)
where:
Base-Base interactions energy: -109.115
where: short stacking energy: -37.587
Base-Backbone interact. energy: 0.935
local terms energy: -64.838444
where:
bonds (distance) C4'-P energy: -19.286
bonds (distance) P-C4' energy: -19.641
flat angles C4'-P-C4' energy: -14.485
flat angles P-C4'-P energy: -6.962
tors. eta vs tors. theta energy: -4.465
Dist. restrs. and SS energy: 6.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 17
Temperature: 1.221429
Total energy: -208.846897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.846897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.794715 (E_RNA)
where:
Base-Base interactions energy: -144.687
where: short stacking energy: -54.576
Base-Backbone interact. energy: 2.367
local terms energy: -67.474368
where:
bonds (distance) C4'-P energy: -19.090
bonds (distance) P-C4' energy: -18.061
flat angles C4'-P-C4' energy: -9.820
flat angles P-C4'-P energy: -13.873
tors. eta vs tors. theta energy: -6.630
Dist. restrs. and SS energy: 0.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 17
Temperature: 1.285714
Total energy: -194.492254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.492254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.322346 (E_RNA)
where:
Base-Base interactions energy: -142.623
where: short stacking energy: -46.842
Base-Backbone interact. energy: -0.244
local terms energy: -55.455072
where:
bonds (distance) C4'-P energy: -12.733
bonds (distance) P-C4' energy: -18.198
flat angles C4'-P-C4' energy: -12.981
flat angles P-C4'-P energy: -9.316
tors. eta vs tors. theta energy: -2.228
Dist. restrs. and SS energy: 3.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -150.843478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.843478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.957526 (E_RNA)
where:
Base-Base interactions energy: -90.465
where: short stacking energy: -37.157
Base-Backbone interact. energy: -0.247
local terms energy: -64.245453
where:
bonds (distance) C4'-P energy: -14.436
bonds (distance) P-C4' energy: -17.467
flat angles C4'-P-C4' energy: -20.523
flat angles P-C4'-P energy: -2.943
tors. eta vs tors. theta energy: -8.876
Dist. restrs. and SS energy: 4.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -257.273040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.273040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.177868 (E_RNA)
where:
Base-Base interactions energy: -177.822
where: short stacking energy: -66.212
Base-Backbone interact. energy: -1.648
local terms energy: -83.708144
where:
bonds (distance) C4'-P energy: -20.342
bonds (distance) P-C4' energy: -18.583
flat angles C4'-P-C4' energy: -15.113
flat angles P-C4'-P energy: -15.220
tors. eta vs tors. theta energy: -14.451
Dist. restrs. and SS energy: 5.905 (S_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: 18
Temperature: 0.964286
Total energy: -250.755618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.755618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.225392 (E_RNA)
where:
Base-Base interactions energy: -179.167
where: short stacking energy: -63.185
Base-Backbone interact. energy: -0.710
local terms energy: -71.347925
where:
bonds (distance) C4'-P energy: -18.805
bonds (distance) P-C4' energy: -16.957
flat angles C4'-P-C4' energy: -15.180
flat angles P-C4'-P energy: -11.619
tors. eta vs tors. theta energy: -8.787
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: 3, replica: 3
=====================================
Write number: 18
Temperature: 1.028571
Total energy: -239.778441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.778441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.228493 (E_RNA)
where:
Base-Base interactions energy: -160.725
where: short stacking energy: -62.258
Base-Backbone interact. energy: -0.787
local terms energy: -80.716730
where:
bonds (distance) C4'-P energy: -18.072
bonds (distance) P-C4' energy: -17.767
flat angles C4'-P-C4' energy: -18.643
flat angles P-C4'-P energy: -14.713
tors. eta vs tors. theta energy: -11.522
Dist. restrs. and SS energy: 2.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 18
Temperature: 1.092857
Total energy: -240.478015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.478015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.329701 (E_RNA)
where:
Base-Base interactions energy: -175.444
where: short stacking energy: -67.888
Base-Backbone interact. energy: 1.866
local terms energy: -69.751900
where:
bonds (distance) C4'-P energy: -15.969
bonds (distance) P-C4' energy: -19.023
flat angles C4'-P-C4' energy: -14.129
flat angles P-C4'-P energy: -7.966
tors. eta vs tors. theta energy: -12.666
Dist. restrs. and SS energy: 2.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 18
Temperature: 1.157143
Total energy: -223.554241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.554241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.655805 (E_RNA)
where:
Base-Base interactions energy: -157.409
where: short stacking energy: -61.116
Base-Backbone interact. energy: 0.181
local terms energy: -69.427970
where:
bonds (distance) C4'-P energy: -12.618
bonds (distance) P-C4' energy: -22.758
flat angles C4'-P-C4' energy: -12.708
flat angles P-C4'-P energy: -15.960
tors. eta vs tors. theta energy: -5.383
Dist. restrs. and SS energy: 3.102 (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: 1
=====================================
Write number: 18
Temperature: 1.221429
Total energy: -170.998518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.998518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.232283 (E_RNA)
where:
Base-Base interactions energy: -114.110
where: short stacking energy: -44.804
Base-Backbone interact. energy: -2.169
local terms energy: -62.953130
where:
bonds (distance) C4'-P energy: -15.303
bonds (distance) P-C4' energy: -15.148
flat angles C4'-P-C4' energy: -15.282
flat angles P-C4'-P energy: -10.632
tors. eta vs tors. theta energy: -6.588
Dist. restrs. and SS energy: 8.234 (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: 7
=====================================
Write number: 18
Temperature: 1.285714
Total energy: -208.895007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.895007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.460844 (E_RNA)
where:
Base-Base interactions energy: -145.784
where: short stacking energy: -45.759
Base-Backbone interact. energy: 0.089
local terms energy: -67.766333
where:
bonds (distance) C4'-P energy: -17.918
bonds (distance) P-C4' energy: -17.540
flat angles C4'-P-C4' energy: -12.665
flat angles P-C4'-P energy: -12.186
tors. eta vs tors. theta energy: -7.457
Dist. restrs. and SS energy: 4.566 (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: 18
Temperature: 1.350000
Total energy: -156.172025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.172025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.246494 (E_RNA)
where:
Base-Base interactions energy: -107.245
where: short stacking energy: -55.056
Base-Backbone interact. energy: -0.977
local terms energy: -57.024066
where:
bonds (distance) C4'-P energy: -20.461
bonds (distance) P-C4' energy: -10.916
flat angles C4'-P-C4' energy: -11.893
flat angles P-C4'-P energy: -7.660
tors. eta vs tors. theta energy: -6.095
Dist. restrs. and SS energy: 9.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -269.238201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.238201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.669035 (E_RNA)
where:
Base-Base interactions energy: -185.238
where: short stacking energy: -74.720
Base-Backbone interact. energy: -0.335
local terms energy: -88.096120
where:
bonds (distance) C4'-P energy: -15.766
bonds (distance) P-C4' energy: -19.093
flat angles C4'-P-C4' energy: -22.247
flat angles P-C4'-P energy: -16.096
tors. eta vs tors. theta energy: -14.894
Dist. restrs. and SS energy: 4.431 (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: 4
=====================================
Write number: 19
Temperature: 0.964286
Total energy: -255.208194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.208194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.281462 (E_RNA)
where:
Base-Base interactions energy: -189.360
where: short stacking energy: -64.865
Base-Backbone interact. energy: 3.246
local terms energy: -69.167505
where:
bonds (distance) C4'-P energy: -20.386
bonds (distance) P-C4' energy: -20.517
flat angles C4'-P-C4' energy: -9.343
flat angles P-C4'-P energy: -10.642
tors. eta vs tors. theta energy: -8.280
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: 3, replica: 3
=====================================
Write number: 19
Temperature: 1.028571
Total energy: -238.390853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.390853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.451323 (E_RNA)
where:
Base-Base interactions energy: -164.216
where: short stacking energy: -62.182
Base-Backbone interact. energy: -1.326
local terms energy: -73.909173
where:
bonds (distance) C4'-P energy: -18.169
bonds (distance) P-C4' energy: -17.179
flat angles C4'-P-C4' energy: -18.526
flat angles P-C4'-P energy: -10.063
tors. eta vs tors. theta energy: -9.973
Dist. restrs. and SS energy: 1.060 (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: 19
Temperature: 1.092857
Total energy: -231.774005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.774005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.193630 (E_RNA)
where:
Base-Base interactions energy: -165.283
where: short stacking energy: -58.733
Base-Backbone interact. energy: -0.337
local terms energy: -66.573165
where:
bonds (distance) C4'-P energy: -13.597
bonds (distance) P-C4' energy: -17.938
flat angles C4'-P-C4' energy: -11.510
flat angles P-C4'-P energy: -15.309
tors. eta vs tors. theta energy: -8.220
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: 5, replica: 8
=====================================
Write number: 19
Temperature: 1.157143
Total energy: -259.571832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.571832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.187422 (E_RNA)
where:
Base-Base interactions energy: -180.667
where: short stacking energy: -64.161
Base-Backbone interact. energy: -0.652
local terms energy: -79.868860
where:
bonds (distance) C4'-P energy: -23.512
bonds (distance) P-C4' energy: -17.208
flat angles C4'-P-C4' energy: -13.876
flat angles P-C4'-P energy: -12.293
tors. eta vs tors. theta energy: -12.980
Dist. restrs. and SS energy: 1.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 19
Temperature: 1.221429
Total energy: -202.838812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.838812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.056111 (E_RNA)
where:
Base-Base interactions energy: -143.333
where: short stacking energy: -51.832
Base-Backbone interact. energy: -0.901
local terms energy: -61.822518
where:
bonds (distance) C4'-P energy: -17.239
bonds (distance) P-C4' energy: -19.577
flat angles C4'-P-C4' energy: -12.575
flat angles P-C4'-P energy: -2.461
tors. eta vs tors. theta energy: -9.970
Dist. restrs. and SS energy: 3.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 19
Temperature: 1.285714
Total energy: -157.351186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.351186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.417703 (E_RNA)
where:
Base-Base interactions energy: -104.723
where: short stacking energy: -36.918
Base-Backbone interact. energy: 1.488
local terms energy: -61.183424
where:
bonds (distance) C4'-P energy: -18.776
bonds (distance) P-C4' energy: -16.415
flat angles C4'-P-C4' energy: -12.718
flat angles P-C4'-P energy: -10.178
tors. eta vs tors. theta energy: -3.097
Dist. restrs. and SS energy: 7.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -168.507060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.507060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.675163 (E_RNA)
where:
Base-Base interactions energy: -117.281
where: short stacking energy: -47.982
Base-Backbone interact. energy: 0.122
local terms energy: -56.516209
where:
bonds (distance) C4'-P energy: -15.910
bonds (distance) P-C4' energy: -9.515
flat angles C4'-P-C4' energy: -11.869
flat angles P-C4'-P energy: -10.582
tors. eta vs tors. theta energy: -8.640
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: 2
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -264.818265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.818265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.785202 (E_RNA)
where:
Base-Base interactions energy: -182.345
where: short stacking energy: -61.970
Base-Backbone interact. energy: -0.309
local terms energy: -87.130784
where:
bonds (distance) C4'-P energy: -20.216
bonds (distance) P-C4' energy: -22.116
flat angles C4'-P-C4' energy: -22.106
flat angles P-C4'-P energy: -11.584
tors. eta vs tors. theta energy: -11.109
Dist. restrs. and SS energy: 4.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 20
Temperature: 0.964286
Total energy: -242.357726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.357726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.615818 (E_RNA)
where:
Base-Base interactions energy: -180.037
where: short stacking energy: -64.324
Base-Backbone interact. energy: 0.054
local terms energy: -63.632680
where:
bonds (distance) C4'-P energy: -19.673
bonds (distance) P-C4' energy: -17.338
flat angles C4'-P-C4' energy: -12.724
flat angles P-C4'-P energy: -4.988
tors. eta vs tors. theta energy: -8.910
Dist. restrs. and SS energy: 1.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 20
Temperature: 1.028571
Total energy: -240.893528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.893528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.004681 (E_RNA)
where:
Base-Base interactions energy: -170.226
where: short stacking energy: -64.746
Base-Backbone interact. energy: -0.150
local terms energy: -72.628098
where:
bonds (distance) C4'-P energy: -13.163
bonds (distance) P-C4' energy: -17.403
flat angles C4'-P-C4' energy: -20.432
flat angles P-C4'-P energy: -11.322
tors. eta vs tors. theta energy: -10.308
Dist. restrs. and SS energy: 2.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 20
Temperature: 1.092857
Total energy: -217.402576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.402576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.891958 (E_RNA)
where:
Base-Base interactions energy: -157.841
where: short stacking energy: -52.392
Base-Backbone interact. energy: 4.488
local terms energy: -66.539390
where:
bonds (distance) C4'-P energy: -15.422
bonds (distance) P-C4' energy: -17.570
flat angles C4'-P-C4' energy: -19.179
flat angles P-C4'-P energy: -9.334
tors. eta vs tors. theta energy: -5.035
Dist. restrs. and SS energy: 2.489 (S_DIST_RNA)
chem. 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: -258.889740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.889740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.349600 (E_RNA)
where:
Base-Base interactions energy: -191.469
where: short stacking energy: -72.977
Base-Backbone interact. energy: -2.587
local terms energy: -65.293546
where:
bonds (distance) C4'-P energy: -15.348
bonds (distance) P-C4' energy: -20.453
flat angles C4'-P-C4' energy: -9.031
flat angles P-C4'-P energy: -5.395
tors. eta vs tors. theta energy: -15.067
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 20
Temperature: 1.221429
Total energy: -205.087309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.087309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.306162 (E_RNA)
where:
Base-Base interactions energy: -137.307
where: short stacking energy: -50.055
Base-Backbone interact. energy: -1.630
local terms energy: -68.369006
where:
bonds (distance) C4'-P energy: -15.191
bonds (distance) P-C4' energy: -15.428
flat angles C4'-P-C4' energy: -17.565
flat angles P-C4'-P energy: -9.415
tors. eta vs tors. theta energy: -10.770
Dist. restrs. and SS energy: 2.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 20
Temperature: 1.285714
Total energy: -181.872585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.872585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.407791 (E_RNA)
where:
Base-Base interactions energy: -120.686
where: short stacking energy: -47.881
Base-Backbone interact. energy: -0.311
local terms energy: -67.411023
where:
bonds (distance) C4'-P energy: -17.871
bonds (distance) P-C4' energy: -14.196
flat angles C4'-P-C4' energy: -11.443
flat angles P-C4'-P energy: -15.969
tors. eta vs tors. theta energy: -7.932
Dist. restrs. and SS energy: 6.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -146.668276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.668276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.995917 (E_RNA)
where:
Base-Base interactions energy: -93.151
where: short stacking energy: -38.656
Base-Backbone interact. energy: 1.701
local terms energy: -63.546137
where:
bonds (distance) C4'-P energy: -17.273
bonds (distance) P-C4' energy: -20.300
flat angles C4'-P-C4' energy: -18.186
flat angles P-C4'-P energy: -6.765
tors. eta vs tors. theta energy: -1.022
Dist. restrs. and SS energy: 8.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -271.790926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.790926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.824344 (E_RNA)
where:
Base-Base interactions energy: -185.194
where: short stacking energy: -65.759
Base-Backbone interact. energy: -0.106
local terms energy: -91.524821
where:
bonds (distance) C4'-P energy: -20.217
bonds (distance) P-C4' energy: -20.137
flat angles C4'-P-C4' energy: -22.968
flat angles P-C4'-P energy: -14.631
tors. eta vs tors. theta energy: -13.573
Dist. restrs. and SS energy: 5.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 21
Temperature: 0.964286
Total energy: -243.714464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.714464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.044197 (E_RNA)
where:
Base-Base interactions energy: -175.911
where: short stacking energy: -61.636
Base-Backbone interact. energy: -0.293
local terms energy: -67.840057
where:
bonds (distance) C4'-P energy: -23.069
bonds (distance) P-C4' energy: -21.464
flat angles C4'-P-C4' energy: -12.184
flat angles P-C4'-P energy: -6.086
tors. eta vs tors. theta energy: -5.038
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: 3, replica: 5
=====================================
Write number: 21
Temperature: 1.028571
Total energy: -228.663429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.663429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.458677 (E_RNA)
where:
Base-Base interactions energy: -160.499
where: short stacking energy: -63.075
Base-Backbone interact. energy: -0.547
local terms energy: -71.412994
where:
bonds (distance) C4'-P energy: -16.408
bonds (distance) P-C4' energy: -22.611
flat angles C4'-P-C4' energy: -19.380
flat angles P-C4'-P energy: -7.963
tors. eta vs tors. theta energy: -5.051
Dist. restrs. and SS energy: 3.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 21
Temperature: 1.092857
Total energy: -263.393018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.393018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.860824 (E_RNA)
where:
Base-Base interactions energy: -199.704
where: short stacking energy: -70.948
Base-Backbone interact. energy: 2.152
local terms energy: -66.308562
where:
bonds (distance) C4'-P energy: -16.060
bonds (distance) P-C4' energy: -5.793
flat angles C4'-P-C4' energy: -14.145
flat angles P-C4'-P energy: -14.342
tors. eta vs tors. theta energy: -15.969
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 21
Temperature: 1.157143
Total energy: -235.581609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.581609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.121329 (E_RNA)
where:
Base-Base interactions energy: -160.379
where: short stacking energy: -63.466
Base-Backbone interact. energy: -0.264
local terms energy: -77.479030
where:
bonds (distance) C4'-P energy: -15.430
bonds (distance) P-C4' energy: -18.582
flat angles C4'-P-C4' energy: -18.952
flat angles P-C4'-P energy: -11.467
tors. eta vs tors. theta energy: -13.048
Dist. restrs. and SS energy: 2.540 (S_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: 21
Temperature: 1.221429
Total energy: -167.869997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.869997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.566257 (E_RNA)
where:
Base-Base interactions energy: -112.917
where: short stacking energy: -44.146
Base-Backbone interact. energy: -0.160
local terms energy: -63.489150
where:
bonds (distance) C4'-P energy: -17.874
bonds (distance) P-C4' energy: -17.492
flat angles C4'-P-C4' energy: -12.870
flat angles P-C4'-P energy: -9.728
tors. eta vs tors. theta energy: -5.525
Dist. restrs. and SS energy: 8.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 21
Temperature: 1.285714
Total energy: -213.082578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.082578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.125113 (E_RNA)
where:
Base-Base interactions energy: -149.988
where: short stacking energy: -59.173
Base-Backbone interact. energy: 0.366
local terms energy: -66.503350
where:
bonds (distance) C4'-P energy: -16.362
bonds (distance) P-C4' energy: -17.726
flat angles C4'-P-C4' energy: -13.469
flat angles P-C4'-P energy: -5.537
tors. eta vs tors. theta energy: -13.410
Dist. restrs. and SS energy: 3.043 (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: 1
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -149.633733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.633733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.129688 (E_RNA)
where:
Base-Base interactions energy: -89.625
where: short stacking energy: -40.937
Base-Backbone interact. energy: -1.417
local terms energy: -65.088618
where:
bonds (distance) C4'-P energy: -15.469
bonds (distance) P-C4' energy: -15.971
flat angles C4'-P-C4' energy: -19.418
flat angles P-C4'-P energy: -12.409
tors. eta vs tors. theta energy: -1.821
Dist. restrs. and SS energy: 6.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -268.205603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.205603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.573653 (E_RNA)
where:
Base-Base interactions energy: -185.443
where: short stacking energy: -70.336
Base-Backbone interact. energy: -0.050
local terms energy: -88.081449
where:
bonds (distance) C4'-P energy: -17.430
bonds (distance) P-C4' energy: -21.010
flat angles C4'-P-C4' energy: -21.389
flat angles P-C4'-P energy: -13.884
tors. eta vs tors. theta energy: -14.368
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: 2, replica: 4
=====================================
Write number: 22
Temperature: 0.964286
Total energy: -253.961345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.961345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.450015 (E_RNA)
where:
Base-Base interactions energy: -186.101
where: short stacking energy: -66.365
Base-Backbone interact. energy: -0.304
local terms energy: -68.045743
where:
bonds (distance) C4'-P energy: -14.276
bonds (distance) P-C4' energy: -18.716
flat angles C4'-P-C4' energy: -18.563
flat angles P-C4'-P energy: -7.709
tors. eta vs tors. theta energy: -8.780
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: 3, replica: 8
=====================================
Write number: 22
Temperature: 1.028571
Total energy: -265.450988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.450988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.149417 (E_RNA)
where:
Base-Base interactions energy: -196.974
where: short stacking energy: -70.295
Base-Backbone interact. energy: -1.122
local terms energy: -68.053165
where:
bonds (distance) C4'-P energy: -17.522
bonds (distance) P-C4' energy: -19.258
flat angles C4'-P-C4' energy: -8.836
flat angles P-C4'-P energy: -4.108
tors. eta vs tors. theta energy: -18.329
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 22
Temperature: 1.092857
Total energy: -229.364397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.364397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.481340 (E_RNA)
where:
Base-Base interactions energy: -162.590
where: short stacking energy: -56.641
Base-Backbone interact. energy: -0.016
local terms energy: -67.874834
where:
bonds (distance) C4'-P energy: -16.734
bonds (distance) P-C4' energy: -19.870
flat angles C4'-P-C4' energy: -19.251
flat angles P-C4'-P energy: -10.567
tors. eta vs tors. theta energy: -1.453
Dist. restrs. and SS energy: 1.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 22
Temperature: 1.157143
Total energy: -235.769285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.769285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.766793 (E_RNA)
where:
Base-Base interactions energy: -158.614
where: short stacking energy: -72.739
Base-Backbone interact. energy: -0.298
local terms energy: -80.854357
where:
bonds (distance) C4'-P energy: -16.468
bonds (distance) P-C4' energy: -17.365
flat angles C4'-P-C4' energy: -17.173
flat angles P-C4'-P energy: -10.013
tors. eta vs tors. theta energy: -19.835
Dist. restrs. and SS energy: 3.998 (S_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: 22
Temperature: 1.221429
Total energy: -145.934041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.934041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.437782 (E_RNA)
where:
Base-Base interactions energy: -99.954
where: short stacking energy: -37.573
Base-Backbone interact. energy: -2.405
local terms energy: -55.078547
where:
bonds (distance) C4'-P energy: -15.814
bonds (distance) P-C4' energy: -14.984
flat angles C4'-P-C4' energy: -11.436
flat angles P-C4'-P energy: -10.465
tors. eta vs tors. theta energy: -2.379
Dist. restrs. and SS energy: 11.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 22
Temperature: 1.285714
Total energy: -206.364589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.364589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.746536 (E_RNA)
where:
Base-Base interactions energy: -150.605
where: short stacking energy: -59.078
Base-Backbone interact. energy: 1.662
local terms energy: -58.803644
where:
bonds (distance) C4'-P energy: -14.208
bonds (distance) P-C4' energy: -13.092
flat angles C4'-P-C4' energy: -18.870
flat angles P-C4'-P energy: -2.615
tors. eta vs tors. theta energy: -10.019
Dist. restrs. and SS energy: 1.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -139.148447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.148447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.407931 (E_RNA)
where:
Base-Base interactions energy: -90.958
where: short stacking energy: -33.104
Base-Backbone interact. energy: -0.819
local terms energy: -52.630855
where:
bonds (distance) C4'-P energy: -11.845
bonds (distance) P-C4' energy: -17.648
flat angles C4'-P-C4' energy: -14.708
flat angles P-C4'-P energy: -6.327
tors. eta vs tors. theta energy: -2.103
Dist. restrs. and SS energy: 5.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -271.618967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.618967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.556353 (E_RNA)
where:
Base-Base interactions energy: -193.600
where: short stacking energy: -81.644
Base-Backbone interact. energy: 2.974
local terms energy: -84.929888
where:
bonds (distance) C4'-P energy: -16.508
bonds (distance) P-C4' energy: -14.262
flat angles C4'-P-C4' energy: -21.061
flat angles P-C4'-P energy: -14.139
tors. eta vs tors. theta energy: -18.961
Dist. restrs. and SS energy: 3.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 23
Temperature: 0.964286
Total energy: -280.345331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.345331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.909593 (E_RNA)
where:
Base-Base interactions energy: -195.143
where: short stacking energy: -72.486
Base-Backbone interact. energy: -0.244
local terms energy: -87.522408
where:
bonds (distance) C4'-P energy: -18.181
bonds (distance) P-C4' energy: -19.389
flat angles C4'-P-C4' energy: -20.760
flat angles P-C4'-P energy: -13.626
tors. eta vs tors. theta energy: -15.566
Dist. restrs. and SS energy: 2.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 23
Temperature: 1.028571
Total energy: -247.967361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.967361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.495114 (E_RNA)
where:
Base-Base interactions energy: -178.175
where: short stacking energy: -65.561
Base-Backbone interact. energy: -0.329
local terms energy: -69.990928
where:
bonds (distance) C4'-P energy: -17.414
bonds (distance) P-C4' energy: -16.442
flat angles C4'-P-C4' energy: -15.071
flat angles P-C4'-P energy: -11.760
tors. eta vs tors. theta energy: -9.305
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 23
Temperature: 1.092857
Total energy: -234.831923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.831923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.529311 (E_RNA)
where:
Base-Base interactions energy: -160.487
where: short stacking energy: -62.327
Base-Backbone interact. energy: -0.041
local terms energy: -80.001136
where:
bonds (distance) C4'-P energy: -17.621
bonds (distance) P-C4' energy: -20.421
flat angles C4'-P-C4' energy: -19.721
flat angles P-C4'-P energy: -8.038
tors. eta vs tors. theta energy: -14.200
Dist. restrs. and SS energy: 5.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 23
Temperature: 1.157143
Total energy: -225.452548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.452548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.826391 (E_RNA)
where:
Base-Base interactions energy: -160.272
where: short stacking energy: -59.988
Base-Backbone interact. energy: -0.021
local terms energy: -69.533096
where:
bonds (distance) C4'-P energy: -14.301
bonds (distance) P-C4' energy: -19.724
flat angles C4'-P-C4' energy: -16.325
flat angles P-C4'-P energy: -12.420
tors. eta vs tors. theta energy: -6.763
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: 6, replica: 7
=====================================
Write number: 23
Temperature: 1.221429
Total energy: -200.338288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.338288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.701295 (E_RNA)
where:
Base-Base interactions energy: -137.096
where: short stacking energy: -64.460
Base-Backbone interact. energy: -0.697
local terms energy: -65.907975
where:
bonds (distance) C4'-P energy: -17.560
bonds (distance) P-C4' energy: -15.862
flat angles C4'-P-C4' energy: -17.001
flat angles P-C4'-P energy: -5.125
tors. eta vs tors. theta energy: -10.360
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: 7, replica: 6
=====================================
Write number: 23
Temperature: 1.285714
Total energy: -163.936879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.936879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.675394 (E_RNA)
where:
Base-Base interactions energy: -106.205
where: short stacking energy: -49.469
Base-Backbone interact. energy: -0.900
local terms energy: -61.570836
where:
bonds (distance) C4'-P energy: -15.828
bonds (distance) P-C4' energy: -16.165
flat angles C4'-P-C4' energy: -15.709
flat angles P-C4'-P energy: -11.123
tors. eta vs tors. theta energy: -2.745
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: 8, replica: 1
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -129.339353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.339353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.176143 (E_RNA)
where:
Base-Base interactions energy: -92.567
where: short stacking energy: -38.507
Base-Backbone interact. energy: -0.619
local terms energy: -47.989736
where:
bonds (distance) C4'-P energy: -15.517
bonds (distance) P-C4' energy: -14.535
flat angles C4'-P-C4' energy: -13.878
flat angles P-C4'-P energy: -4.700
tors. eta vs tors. theta energy: 0.640
Dist. restrs. and SS energy: 11.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -287.921879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.921879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.477272 (E_RNA)
where:
Base-Base interactions energy: -204.675
where: short stacking energy: -81.480
Base-Backbone interact. energy: -0.206
local terms energy: -83.596801
where:
bonds (distance) C4'-P energy: -13.088
bonds (distance) P-C4' energy: -22.281
flat angles C4'-P-C4' energy: -18.977
flat angles P-C4'-P energy: -7.783
tors. eta vs tors. theta energy: -21.467
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: 2, replica: 2
=====================================
Write number: 24
Temperature: 0.964286
Total energy: -274.732842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.732842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.120692 (E_RNA)
where:
Base-Base interactions energy: -197.577
where: short stacking energy: -74.986
Base-Backbone interact. energy: 1.688
local terms energy: -83.231227
where:
bonds (distance) C4'-P energy: -17.231
bonds (distance) P-C4' energy: -16.413
flat angles C4'-P-C4' energy: -21.741
flat angles P-C4'-P energy: -10.451
tors. eta vs tors. theta energy: -17.396
Dist. restrs. and SS energy: 4.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 24
Temperature: 1.028571
Total energy: -257.835269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.835269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.173595 (E_RNA)
where:
Base-Base interactions energy: -173.772
where: short stacking energy: -78.040
Base-Backbone interact. energy: -0.406
local terms energy: -85.994948
where:
bonds (distance) C4'-P energy: -12.769
bonds (distance) P-C4' energy: -19.572
flat angles C4'-P-C4' energy: -20.918
flat angles P-C4'-P energy: -15.878
tors. eta vs tors. theta energy: -16.857
Dist. restrs. and SS energy: 2.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 24
Temperature: 1.092857
Total energy: -240.733934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.733934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.653970 (E_RNA)
where:
Base-Base interactions energy: -180.253
where: short stacking energy: -61.201
Base-Backbone interact. energy: -0.299
local terms energy: -61.102337
where:
bonds (distance) C4'-P energy: -13.816
bonds (distance) P-C4' energy: -15.384
flat angles C4'-P-C4' energy: -19.485
flat angles P-C4'-P energy: -6.563
tors. eta vs tors. theta energy: -5.854
Dist. restrs. and SS energy: 0.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 24
Temperature: 1.157143
Total energy: -239.114346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.114346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.945249 (E_RNA)
where:
Base-Base interactions energy: -174.220
where: short stacking energy: -71.613
Base-Backbone interact. energy: -0.609
local terms energy: -67.115646
where:
bonds (distance) C4'-P energy: -16.921
bonds (distance) P-C4' energy: -15.650
flat angles C4'-P-C4' energy: -14.866
flat angles P-C4'-P energy: -8.386
tors. eta vs tors. theta energy: -11.292
Dist. restrs. and SS energy: 2.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 24
Temperature: 1.221429
Total energy: -224.299692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.299692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.164509 (E_RNA)
where:
Base-Base interactions energy: -154.258
where: short stacking energy: -77.560
Base-Backbone interact. energy: 0.109
local terms energy: -75.015711
where:
bonds (distance) C4'-P energy: -19.623
bonds (distance) P-C4' energy: -18.995
flat angles C4'-P-C4' energy: -17.052
flat angles P-C4'-P energy: -2.892
tors. eta vs tors. theta energy: -16.453
Dist. restrs. and SS energy: 4.865 (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: 24
Temperature: 1.285714
Total energy: -152.505708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.505708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.595646 (E_RNA)
where:
Base-Base interactions energy: -92.836
where: short stacking energy: -37.528
Base-Backbone interact. energy: 1.431
local terms energy: -64.190297
where:
bonds (distance) C4'-P energy: -17.286
bonds (distance) P-C4' energy: -15.301
flat angles C4'-P-C4' energy: -15.951
flat angles P-C4'-P energy: -12.107
tors. eta vs tors. theta energy: -3.545
Dist. restrs. and SS energy: 3.090 (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: 1
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -144.523705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.523705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.900634 (E_RNA)
where:
Base-Base interactions energy: -93.879
where: short stacking energy: -36.756
Base-Backbone interact. energy: -0.141
local terms energy: -59.881044
where:
bonds (distance) C4'-P energy: -10.947
bonds (distance) P-C4' energy: -21.184
flat angles C4'-P-C4' energy: -14.138
flat angles P-C4'-P energy: -7.507
tors. eta vs tors. theta energy: -6.105
Dist. restrs. and SS energy: 9.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -292.622371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.622371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.206514 (E_RNA)
where:
Base-Base interactions energy: -206.374
where: short stacking energy: -82.199
Base-Backbone interact. energy: -0.271
local terms energy: -86.561519
where:
bonds (distance) C4'-P energy: -13.447
bonds (distance) P-C4' energy: -21.873
flat angles C4'-P-C4' energy: -21.211
flat angles P-C4'-P energy: -12.715
tors. eta vs tors. theta energy: -17.316
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 25
Temperature: 0.964286
Total energy: -284.151435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.151435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.241969 (E_RNA)
where:
Base-Base interactions energy: -194.430
where: short stacking energy: -76.819
Base-Backbone interact. energy: 0.022
local terms energy: -94.833847
where:
bonds (distance) C4'-P energy: -18.104
bonds (distance) P-C4' energy: -17.974
flat angles C4'-P-C4' energy: -22.655
flat angles P-C4'-P energy: -14.655
tors. eta vs tors. theta energy: -21.446
Dist. restrs. and SS energy: 5.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 25
Temperature: 1.028571
Total energy: -255.950248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.950248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.968042 (E_RNA)
where:
Base-Base interactions energy: -162.469
where: short stacking energy: -70.100
Base-Backbone interact. energy: -0.477
local terms energy: -97.022726
where:
bonds (distance) C4'-P energy: -20.072
bonds (distance) P-C4' energy: -19.288
flat angles C4'-P-C4' energy: -21.483
flat angles P-C4'-P energy: -18.765
tors. eta vs tors. theta energy: -17.415
Dist. restrs. and SS energy: 4.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 25
Temperature: 1.092857
Total energy: -254.205212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.205212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.115672 (E_RNA)
where:
Base-Base interactions energy: -188.232
where: short stacking energy: -74.201
Base-Backbone interact. energy: -0.591
local terms energy: -69.293064
where:
bonds (distance) C4'-P energy: -12.232
bonds (distance) P-C4' energy: -16.298
flat angles C4'-P-C4' energy: -16.074
flat angles P-C4'-P energy: -15.542
tors. eta vs tors. theta energy: -9.148
Dist. restrs. and SS energy: 3.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 25
Temperature: 1.157143
Total energy: -235.782237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.782237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.268395 (E_RNA)
where:
Base-Base interactions energy: -165.911
where: short stacking energy: -63.432
Base-Backbone interact. energy: -0.573
local terms energy: -69.784440
where:
bonds (distance) C4'-P energy: -16.035
bonds (distance) P-C4' energy: -13.218
flat angles C4'-P-C4' energy: -16.742
flat angles P-C4'-P energy: -10.976
tors. eta vs tors. theta energy: -12.813
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: 6, replica: 7
=====================================
Write number: 25
Temperature: 1.221429
Total energy: -218.760699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.760699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.929115 (E_RNA)
where:
Base-Base interactions energy: -157.630
where: short stacking energy: -70.669
Base-Backbone interact. energy: -0.079
local terms energy: -66.220149
where:
bonds (distance) C4'-P energy: -16.445
bonds (distance) P-C4' energy: -19.329
flat angles C4'-P-C4' energy: -10.180
flat angles P-C4'-P energy: -6.428
tors. eta vs tors. theta energy: -13.838
Dist. restrs. and SS energy: 5.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 25
Temperature: 1.285714
Total energy: -152.151711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.151711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.496813 (E_RNA)
where:
Base-Base interactions energy: -101.783
where: short stacking energy: -44.227
Base-Backbone interact. energy: -0.029
local terms energy: -59.685361
where:
bonds (distance) C4'-P energy: -16.723
bonds (distance) P-C4' energy: -19.268
flat angles C4'-P-C4' energy: -12.166
flat angles P-C4'-P energy: -11.317
tors. eta vs tors. theta energy: -0.211
Dist. restrs. and SS energy: 9.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -135.913465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.913465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.447196 (E_RNA)
where:
Base-Base interactions energy: -87.835
where: short stacking energy: -28.472
Base-Backbone interact. energy: 0.236
local terms energy: -58.847986
where:
bonds (distance) C4'-P energy: -9.001
bonds (distance) P-C4' energy: -20.706
flat angles C4'-P-C4' energy: -17.893
flat angles P-C4'-P energy: -8.468
tors. eta vs tors. theta energy: -2.779
Dist. restrs. and SS energy: 10.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -292.198652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.198652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.995451 (E_RNA)
where:
Base-Base interactions energy: -207.145
where: short stacking energy: -81.346
Base-Backbone interact. energy: 1.151
local terms energy: -87.001129
where:
bonds (distance) C4'-P energy: -19.062
bonds (distance) P-C4' energy: -22.385
flat angles C4'-P-C4' energy: -18.512
flat angles P-C4'-P energy: -9.733
tors. eta vs tors. theta energy: -17.309
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 26
Temperature: 0.964286
Total energy: -266.019830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.019830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.855283 (E_RNA)
where:
Base-Base interactions energy: -188.661
where: short stacking energy: -78.093
Base-Backbone interact. energy: 5.407
local terms energy: -86.600872
where:
bonds (distance) C4'-P energy: -15.228
bonds (distance) P-C4' energy: -20.440
flat angles C4'-P-C4' energy: -20.089
flat angles P-C4'-P energy: -10.327
tors. eta vs tors. theta energy: -20.518
Dist. restrs. and SS energy: 3.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 26
Temperature: 1.028571
Total energy: -270.743149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.743149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.036686 (E_RNA)
where:
Base-Base interactions energy: -186.980
where: short stacking energy: -76.173
Base-Backbone interact. energy: 0.568
local terms energy: -84.624637
where:
bonds (distance) C4'-P energy: -18.635
bonds (distance) P-C4' energy: -18.124
flat angles C4'-P-C4' energy: -21.859
flat angles P-C4'-P energy: -9.576
tors. eta vs tors. theta energy: -16.431
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 26
Temperature: 1.092857
Total energy: -236.565116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.565116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.996090 (E_RNA)
where:
Base-Base interactions energy: -157.237
where: short stacking energy: -64.593
Base-Backbone interact. energy: -0.767
local terms energy: -82.992106
where:
bonds (distance) C4'-P energy: -22.137
bonds (distance) P-C4' energy: -19.390
flat angles C4'-P-C4' energy: -20.112
flat angles P-C4'-P energy: -7.425
tors. eta vs tors. theta energy: -13.928
Dist. restrs. and SS energy: 4.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 26
Temperature: 1.157143
Total energy: -250.056620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.056620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.245848 (E_RNA)
where:
Base-Base interactions energy: -176.992
where: short stacking energy: -62.162
Base-Backbone interact. energy: -1.184
local terms energy: -72.070009
where:
bonds (distance) C4'-P energy: -19.716
bonds (distance) P-C4' energy: -17.932
flat angles C4'-P-C4' energy: -10.208
flat angles P-C4'-P energy: -13.473
tors. eta vs tors. theta energy: -10.741
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: 7
=====================================
Write number: 26
Temperature: 1.221429
Total energy: -204.274000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.274000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.452918 (E_RNA)
where:
Base-Base interactions energy: -142.450
where: short stacking energy: -64.625
Base-Backbone interact. energy: -0.516
local terms energy: -70.486435
where:
bonds (distance) C4'-P energy: -20.589
bonds (distance) P-C4' energy: -14.510
flat angles C4'-P-C4' energy: -12.191
flat angles P-C4'-P energy: -12.516
tors. eta vs tors. theta energy: -10.681
Dist. restrs. and SS energy: 9.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 26
Temperature: 1.285714
Total energy: -147.721384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.721384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.746834 (E_RNA)
where:
Base-Base interactions energy: -105.251
where: short stacking energy: -58.724
Base-Backbone interact. energy: -0.562
local terms energy: -54.933648
where:
bonds (distance) C4'-P energy: -11.809
bonds (distance) P-C4' energy: -13.547
flat angles C4'-P-C4' energy: -14.168
flat angles P-C4'-P energy: -5.323
tors. eta vs tors. theta energy: -10.087
Dist. restrs. and SS energy: 13.025 (S_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: -148.938011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.938011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.256181 (E_RNA)
where:
Base-Base interactions energy: -114.025
where: short stacking energy: -41.789
Base-Backbone interact. energy: 1.252
local terms energy: -44.483468
where:
bonds (distance) C4'-P energy: -15.649
bonds (distance) P-C4' energy: -15.165
flat angles C4'-P-C4' energy: 0.090
flat angles P-C4'-P energy: -9.713
tors. eta vs tors. theta energy: -4.047
Dist. restrs. and SS energy: 8.318 (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: 8
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -290.559230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.559230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.510977 (E_RNA)
where:
Base-Base interactions energy: -201.515
where: short stacking energy: -88.721
Base-Backbone interact. energy: 0.392
local terms energy: -91.387746
where:
bonds (distance) C4'-P energy: -18.713
bonds (distance) P-C4' energy: -23.246
flat angles C4'-P-C4' energy: -17.473
flat angles P-C4'-P energy: -13.224
tors. eta vs tors. theta energy: -18.731
Dist. restrs. and SS energy: 1.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 27
Temperature: 0.964286
Total energy: -285.462187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.462187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.591669 (E_RNA)
where:
Base-Base interactions energy: -195.285
where: short stacking energy: -81.410
Base-Backbone interact. energy: -0.949
local terms energy: -91.358052
where:
bonds (distance) C4'-P energy: -17.436
bonds (distance) P-C4' energy: -20.069
flat angles C4'-P-C4' energy: -23.992
flat angles P-C4'-P energy: -10.383
tors. eta vs tors. theta energy: -19.479
Dist. restrs. and SS energy: 2.129 (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: 2
=====================================
Write number: 27
Temperature: 1.028571
Total energy: -257.764986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.764986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.249500 (E_RNA)
where:
Base-Base interactions energy: -184.952
where: short stacking energy: -76.301
Base-Backbone interact. energy: 1.873
local terms energy: -78.170656
where:
bonds (distance) C4'-P energy: -14.664
bonds (distance) P-C4' energy: -18.847
flat angles C4'-P-C4' energy: -16.965
flat angles P-C4'-P energy: -7.503
tors. eta vs tors. theta energy: -20.192
Dist. restrs. and SS energy: 3.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 27
Temperature: 1.092857
Total energy: -258.138270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.138270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.513617 (E_RNA)
where:
Base-Base interactions energy: -185.385
where: short stacking energy: -64.720
Base-Backbone interact. energy: -0.363
local terms energy: -72.765568
where:
bonds (distance) C4'-P energy: -16.036
bonds (distance) P-C4' energy: -17.121
flat angles C4'-P-C4' energy: -15.571
flat angles P-C4'-P energy: -11.768
tors. eta vs tors. theta energy: -12.271
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: 5, replica: 3
=====================================
Write number: 27
Temperature: 1.157143
Total energy: -230.914842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.914842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.102399 (E_RNA)
where:
Base-Base interactions energy: -150.606
where: short stacking energy: -68.741
Base-Backbone interact. energy: -0.396
local terms energy: -85.099942
where:
bonds (distance) C4'-P energy: -15.258
bonds (distance) P-C4' energy: -20.138
flat angles C4'-P-C4' energy: -20.491
flat angles P-C4'-P energy: -12.263
tors. eta vs tors. theta energy: -16.950
Dist. restrs. and SS energy: 5.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 27
Temperature: 1.221429
Total energy: -131.323026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.323026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.564099 (E_RNA)
where:
Base-Base interactions energy: -80.048
where: short stacking energy: -36.599
Base-Backbone interact. energy: 1.440
local terms energy: -67.956143
where:
bonds (distance) C4'-P energy: -11.082
bonds (distance) P-C4' energy: -17.815
flat angles C4'-P-C4' energy: -19.223
flat angles P-C4'-P energy: -14.764
tors. eta vs tors. theta energy: -5.071
Dist. restrs. and SS energy: 15.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 27
Temperature: 1.285714
Total energy: -218.610658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.610658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.002720 (E_RNA)
where:
Base-Base interactions energy: -151.831
where: short stacking energy: -55.857
Base-Backbone interact. energy: 1.523
local terms energy: -71.694587
where:
bonds (distance) C4'-P energy: -11.203
bonds (distance) P-C4' energy: -18.092
flat angles C4'-P-C4' energy: -15.160
flat angles P-C4'-P energy: -10.688
tors. eta vs tors. theta energy: -16.552
Dist. restrs. and SS energy: 3.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -158.813654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.813654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.013359 (E_RNA)
where:
Base-Base interactions energy: -108.479
where: short stacking energy: -41.886
Base-Backbone interact. energy: -0.512
local terms energy: -62.022481
where:
bonds (distance) C4'-P energy: -17.228
bonds (distance) P-C4' energy: -17.079
flat angles C4'-P-C4' energy: -9.126
flat angles P-C4'-P energy: -15.743
tors. eta vs tors. theta energy: -2.846
Dist. restrs. and SS energy: 12.200 (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: 8
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -317.944634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.944634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.247601 (E_RNA)
where:
Base-Base interactions energy: -222.858
where: short stacking energy: -97.452
Base-Backbone interact. energy: -0.252
local terms energy: -96.137000
where:
bonds (distance) C4'-P energy: -20.040
bonds (distance) P-C4' energy: -22.864
flat angles C4'-P-C4' energy: -19.736
flat angles P-C4'-P energy: -10.667
tors. eta vs tors. theta energy: -22.830
Dist. restrs. and SS energy: 1.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 28
Temperature: 0.964286
Total energy: -287.413095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.413095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.714772 (E_RNA)
where:
Base-Base interactions energy: -196.365
where: short stacking energy: -82.435
Base-Backbone interact. energy: -0.320
local terms energy: -91.030479
where:
bonds (distance) C4'-P energy: -19.015
bonds (distance) P-C4' energy: -20.047
flat angles C4'-P-C4' energy: -19.727
flat angles P-C4'-P energy: -12.089
tors. eta vs tors. theta energy: -20.152
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: 4
=====================================
Write number: 28
Temperature: 1.028571
Total energy: -267.042842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.042842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.621600 (E_RNA)
where:
Base-Base interactions energy: -183.040
where: short stacking energy: -69.712
Base-Backbone interact. energy: -0.012
local terms energy: -84.570138
where:
bonds (distance) C4'-P energy: -22.357
bonds (distance) P-C4' energy: -18.772
flat angles C4'-P-C4' energy: -15.474
flat angles P-C4'-P energy: -14.111
tors. eta vs tors. theta energy: -13.856
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: 4, replica: 2
=====================================
Write number: 28
Temperature: 1.092857
Total energy: -261.657290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.657290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.825998 (E_RNA)
where:
Base-Base interactions energy: -184.876
where: short stacking energy: -87.386
Base-Backbone interact. energy: 0.576
local terms energy: -81.526197
where:
bonds (distance) C4'-P energy: -18.478
bonds (distance) P-C4' energy: -19.235
flat angles C4'-P-C4' energy: -17.398
flat angles P-C4'-P energy: -8.289
tors. eta vs tors. theta energy: -18.127
Dist. restrs. and SS energy: 4.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 28
Temperature: 1.157143
Total energy: -227.470150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.470150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.211268 (E_RNA)
where:
Base-Base interactions energy: -158.582
where: short stacking energy: -67.414
Base-Backbone interact. energy: 0.866
local terms energy: -74.495239
where:
bonds (distance) C4'-P energy: -17.810
bonds (distance) P-C4' energy: -17.297
flat angles C4'-P-C4' energy: -16.603
flat angles P-C4'-P energy: -11.049
tors. eta vs tors. theta energy: -11.736
Dist. restrs. and SS energy: 4.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 28
Temperature: 1.221429
Total energy: -168.344667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.344667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.114883 (E_RNA)
where:
Base-Base interactions energy: -109.141
where: short stacking energy: -47.675
Base-Backbone interact. energy: -0.252
local terms energy: -67.721971
where:
bonds (distance) C4'-P energy: -14.755
bonds (distance) P-C4' energy: -16.416
flat angles C4'-P-C4' energy: -18.283
flat angles P-C4'-P energy: -2.442
tors. eta vs tors. theta energy: -15.826
Dist. restrs. and SS energy: 8.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 28
Temperature: 1.285714
Total energy: -213.014615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.014615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.693551 (E_RNA)
where:
Base-Base interactions energy: -148.510
where: short stacking energy: -52.910
Base-Backbone interact. energy: -1.328
local terms energy: -65.855199
where:
bonds (distance) C4'-P energy: -13.432
bonds (distance) P-C4' energy: -16.112
flat angles C4'-P-C4' energy: -12.005
flat angles P-C4'-P energy: -7.719
tors. eta vs tors. theta energy: -16.587
Dist. restrs. and SS energy: 2.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -159.973201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.973201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.961963 (E_RNA)
where:
Base-Base interactions energy: -114.843
where: short stacking energy: -51.639
Base-Backbone interact. energy: 0.827
local terms energy: -56.945510
where:
bonds (distance) C4'-P energy: -14.575
bonds (distance) P-C4' energy: -16.144
flat angles C4'-P-C4' energy: -11.450
flat angles P-C4'-P energy: -7.452
tors. eta vs tors. theta energy: -7.325
Dist. restrs. and SS energy: 10.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -315.455872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.455872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.860695 (E_RNA)
where:
Base-Base interactions energy: -213.754
where: short stacking energy: -94.158
Base-Backbone interact. energy: -0.243
local terms energy: -101.863959
where:
bonds (distance) C4'-P energy: -23.222
bonds (distance) P-C4' energy: -19.347
flat angles C4'-P-C4' energy: -20.214
flat angles P-C4'-P energy: -13.127
tors. eta vs tors. theta energy: -25.954
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: 2, replica: 5
=====================================
Write number: 29
Temperature: 0.964286
Total energy: -282.612663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.612663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.870441 (E_RNA)
where:
Base-Base interactions energy: -193.876
where: short stacking energy: -78.923
Base-Backbone interact. energy: -1.648
local terms energy: -87.347089
where:
bonds (distance) C4'-P energy: -19.641
bonds (distance) P-C4' energy: -12.955
flat angles C4'-P-C4' energy: -20.490
flat angles P-C4'-P energy: -16.372
tors. eta vs tors. theta energy: -17.889
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 29
Temperature: 1.028571
Total energy: -264.463403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.463403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.606608 (E_RNA)
where:
Base-Base interactions energy: -189.121
where: short stacking energy: -62.691
Base-Backbone interact. energy: -0.903
local terms energy: -74.581903
where:
bonds (distance) C4'-P energy: -17.231
bonds (distance) P-C4' energy: -16.587
flat angles C4'-P-C4' energy: -17.331
flat angles P-C4'-P energy: -9.181
tors. eta vs tors. theta energy: -14.252
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: 29
Temperature: 1.092857
Total energy: -241.716655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.716655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.673011 (E_RNA)
where:
Base-Base interactions energy: -175.073
where: short stacking energy: -65.253
Base-Backbone interact. energy: -0.240
local terms energy: -76.360032
where:
bonds (distance) C4'-P energy: -15.257
bonds (distance) P-C4' energy: -17.032
flat angles C4'-P-C4' energy: -13.401
flat angles P-C4'-P energy: -13.273
tors. eta vs tors. theta energy: -17.397
Dist. restrs. and SS energy: 9.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 29
Temperature: 1.157143
Total energy: -250.864120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.864120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.958697 (E_RNA)
where:
Base-Base interactions energy: -178.539
where: short stacking energy: -73.560
Base-Backbone interact. energy: 0.820
local terms energy: -78.239073
where:
bonds (distance) C4'-P energy: -13.959
bonds (distance) P-C4' energy: -16.839
flat angles C4'-P-C4' energy: -17.627
flat angles P-C4'-P energy: -13.850
tors. eta vs tors. theta energy: -15.964
Dist. restrs. and SS energy: 5.095 (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: 7
=====================================
Write number: 29
Temperature: 1.221429
Total energy: -218.792220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.792220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.470587 (E_RNA)
where:
Base-Base interactions energy: -153.407
where: short stacking energy: -59.341
Base-Backbone interact. energy: -0.128
local terms energy: -71.935096
where:
bonds (distance) C4'-P energy: -19.799
bonds (distance) P-C4' energy: -20.144
flat angles C4'-P-C4' energy: -17.109
flat angles P-C4'-P energy: -6.243
tors. eta vs tors. theta energy: -8.641
Dist. restrs. and SS energy: 6.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 29
Temperature: 1.285714
Total energy: -156.735999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.735999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.420465 (E_RNA)
where:
Base-Base interactions energy: -97.264
where: short stacking energy: -45.295
Base-Backbone interact. energy: -0.948
local terms energy: -69.209204
where:
bonds (distance) C4'-P energy: -12.835
bonds (distance) P-C4' energy: -19.180
flat angles C4'-P-C4' energy: -18.529
flat angles P-C4'-P energy: -6.746
tors. eta vs tors. theta energy: -11.919
Dist. restrs. and SS energy: 10.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -148.035908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.035908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.951392 (E_RNA)
where:
Base-Base interactions energy: -95.876
where: short stacking energy: -33.663
Base-Backbone interact. energy: -1.277
local terms energy: -56.798321
where:
bonds (distance) C4'-P energy: -13.336
bonds (distance) P-C4' energy: -17.421
flat angles C4'-P-C4' energy: -17.340
flat angles P-C4'-P energy: -5.451
tors. eta vs tors. theta energy: -3.250
Dist. restrs. and SS energy: 5.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -316.980176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.980176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.173675 (E_RNA)
where:
Base-Base interactions energy: -223.494
where: short stacking energy: -84.478
Base-Backbone interact. energy: -0.433
local terms energy: -93.246990
where:
bonds (distance) C4'-P energy: -20.580
bonds (distance) P-C4' energy: -19.760
flat angles C4'-P-C4' energy: -19.370
flat angles P-C4'-P energy: -9.499
tors. eta vs tors. theta energy: -24.039
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: 5
=====================================
Write number: 30
Temperature: 0.964286
Total energy: -280.259964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.259964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.377285 (E_RNA)
where:
Base-Base interactions energy: -197.011
where: short stacking energy: -76.513
Base-Backbone interact. energy: -2.525
local terms energy: -80.841685
where:
bonds (distance) C4'-P energy: -16.860
bonds (distance) P-C4' energy: -18.772
flat angles C4'-P-C4' energy: -20.330
flat angles P-C4'-P energy: -9.331
tors. eta vs tors. theta energy: -15.548
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: 3
=====================================
Write number: 30
Temperature: 1.028571
Total energy: -253.908379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.908379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.695528 (E_RNA)
where:
Base-Base interactions energy: -176.990
where: short stacking energy: -69.431
Base-Backbone interact. energy: -0.907
local terms energy: -80.798968
where:
bonds (distance) C4'-P energy: -19.276
bonds (distance) P-C4' energy: -20.074
flat angles C4'-P-C4' energy: -23.188
flat angles P-C4'-P energy: -5.394
tors. eta vs tors. theta energy: -12.867
Dist. restrs. and SS energy: 4.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 30
Temperature: 1.092857
Total energy: -269.024362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.024362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.266223 (E_RNA)
where:
Base-Base interactions energy: -201.439
where: short stacking energy: -65.567
Base-Backbone interact. energy: -0.538
local terms energy: -67.289181
where:
bonds (distance) C4'-P energy: -10.708
bonds (distance) P-C4' energy: -13.108
flat angles C4'-P-C4' energy: -15.381
flat angles P-C4'-P energy: -13.217
tors. eta vs tors. theta energy: -14.874
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: 5, replica: 2
=====================================
Write number: 30
Temperature: 1.157143
Total energy: -221.060393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.060393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.554594 (E_RNA)
where:
Base-Base interactions energy: -150.821
where: short stacking energy: -59.051
Base-Backbone interact. energy: -1.782
local terms energy: -73.951438
where:
bonds (distance) C4'-P energy: -17.617
bonds (distance) P-C4' energy: -21.543
flat angles C4'-P-C4' energy: -14.423
flat angles P-C4'-P energy: -12.899
tors. eta vs tors. theta energy: -7.471
Dist. restrs. and SS energy: 5.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 30
Temperature: 1.221429
Total energy: -213.833067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.833067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.406544 (E_RNA)
where:
Base-Base interactions energy: -146.037
where: short stacking energy: -61.573
Base-Backbone interact. energy: -1.353
local terms energy: -72.016536
where:
bonds (distance) C4'-P energy: -11.235
bonds (distance) P-C4' energy: -19.312
flat angles C4'-P-C4' energy: -20.326
flat angles P-C4'-P energy: -9.649
tors. eta vs tors. theta energy: -11.494
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: 7, replica: 1
=====================================
Write number: 30
Temperature: 1.285714
Total energy: -167.589021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.589021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.710665 (E_RNA)
where:
Base-Base interactions energy: -119.415
where: short stacking energy: -37.097
Base-Backbone interact. energy: -0.931
local terms energy: -53.364517
where:
bonds (distance) C4'-P energy: -14.313
bonds (distance) P-C4' energy: -16.597
flat angles C4'-P-C4' energy: -9.526
flat angles P-C4'-P energy: -11.573
tors. eta vs tors. theta energy: -1.356
Dist. restrs. and SS energy: 6.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -149.613990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.613990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.295052 (E_RNA)
where:
Base-Base interactions energy: -94.583
where: short stacking energy: -45.653
Base-Backbone interact. energy: -0.631
local terms energy: -62.080854
where:
bonds (distance) C4'-P energy: -21.264
bonds (distance) P-C4' energy: -16.014
flat angles C4'-P-C4' energy: -8.401
flat angles P-C4'-P energy: -9.333
tors. eta vs tors. theta energy: -7.069
Dist. restrs. and SS energy: 7.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -311.774789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.774789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.851570 (E_RNA)
where:
Base-Base interactions energy: -215.958
where: short stacking energy: -85.401
Base-Backbone interact. energy: -1.772
local terms energy: -94.121688
where:
bonds (distance) C4'-P energy: -19.570
bonds (distance) P-C4' energy: -20.002
flat angles C4'-P-C4' energy: -20.785
flat angles P-C4'-P energy: -12.704
tors. eta vs tors. theta energy: -21.060
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 31
Temperature: 0.964286
Total energy: -278.636774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.636774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.850608 (E_RNA)
where:
Base-Base interactions energy: -193.614
where: short stacking energy: -80.294
Base-Backbone interact. energy: -1.016
local terms energy: -84.220521
where:
bonds (distance) C4'-P energy: -15.786
bonds (distance) P-C4' energy: -17.603
flat angles C4'-P-C4' energy: -16.014
flat angles P-C4'-P energy: -13.479
tors. eta vs tors. theta energy: -21.338
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: 3, replica: 3
=====================================
Write number: 31
Temperature: 1.028571
Total energy: -243.469702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.469702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.208714 (E_RNA)
where:
Base-Base interactions energy: -169.500
where: short stacking energy: -65.552
Base-Backbone interact. energy: -0.274
local terms energy: -74.434391
where:
bonds (distance) C4'-P energy: -17.160
bonds (distance) P-C4' energy: -20.848
flat angles C4'-P-C4' energy: -15.325
flat angles P-C4'-P energy: -7.534
tors. eta vs tors. theta energy: -13.567
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 31
Temperature: 1.092857
Total energy: -245.997863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.997863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.042275 (E_RNA)
where:
Base-Base interactions energy: -180.117
where: short stacking energy: -68.601
Base-Backbone interact. energy: -0.175
local terms energy: -65.750349
where:
bonds (distance) C4'-P energy: -12.255
bonds (distance) P-C4' energy: -12.415
flat angles C4'-P-C4' energy: -11.964
flat angles P-C4'-P energy: -12.039
tors. eta vs tors. theta energy: -17.078
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: 31
Temperature: 1.157143
Total energy: -257.965638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.965638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.187371 (E_RNA)
where:
Base-Base interactions energy: -173.706
where: short stacking energy: -71.733
Base-Backbone interact. energy: 1.382
local terms energy: -89.863725
where:
bonds (distance) C4'-P energy: -19.996
bonds (distance) P-C4' energy: -17.126
flat angles C4'-P-C4' energy: -21.989
flat angles P-C4'-P energy: -14.900
tors. eta vs tors. theta energy: -15.853
Dist. restrs. and SS energy: 4.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 31
Temperature: 1.221429
Total energy: -170.984615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.984615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.453327 (E_RNA)
where:
Base-Base interactions energy: -124.400
where: short stacking energy: -50.068
Base-Backbone interact. energy: -2.207
local terms energy: -54.846238
where:
bonds (distance) C4'-P energy: -18.827
bonds (distance) P-C4' energy: -13.299
flat angles C4'-P-C4' energy: -11.549
flat angles P-C4'-P energy: -10.649
tors. eta vs tors. theta energy: -0.522
Dist. restrs. and SS energy: 10.469 (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: 7
=====================================
Write number: 31
Temperature: 1.285714
Total energy: -223.821715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.821715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.203937 (E_RNA)
where:
Base-Base interactions energy: -154.478
where: short stacking energy: -56.017
Base-Backbone interact. energy: -0.095
local terms energy: -70.630943
where:
bonds (distance) C4'-P energy: -17.517
bonds (distance) P-C4' energy: -21.042
flat angles C4'-P-C4' energy: -12.395
flat angles P-C4'-P energy: -3.307
tors. eta vs tors. theta energy: -16.369
Dist. restrs. and SS energy: 1.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -143.391362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.391362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.035733 (E_RNA)
where:
Base-Base interactions energy: -90.071
where: short stacking energy: -43.838
Base-Backbone interact. energy: -0.166
local terms energy: -66.798509
where:
bonds (distance) C4'-P energy: -15.345
bonds (distance) P-C4' energy: -15.558
flat angles C4'-P-C4' energy: -16.450
flat angles P-C4'-P energy: -11.619
tors. eta vs tors. theta energy: -7.827
Dist. restrs. and SS energy: 13.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -325.008237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.008237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.049410 (E_RNA)
where:
Base-Base interactions energy: -227.549
where: short stacking energy: -90.918
Base-Backbone interact. energy: -1.306
local terms energy: -96.194685
where:
bonds (distance) C4'-P energy: -20.953
bonds (distance) P-C4' energy: -19.014
flat angles C4'-P-C4' energy: -22.151
flat angles P-C4'-P energy: -13.929
tors. eta vs tors. theta energy: -20.147
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 32
Temperature: 0.964286
Total energy: -281.480518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.480518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.520869 (E_RNA)
where:
Base-Base interactions energy: -184.886
where: short stacking energy: -70.673
Base-Backbone interact. energy: -3.101
local terms energy: -93.533638
where:
bonds (distance) C4'-P energy: -21.148
bonds (distance) P-C4' energy: -21.396
flat angles C4'-P-C4' energy: -21.840
flat angles P-C4'-P energy: -10.709
tors. eta vs tors. theta energy: -18.440
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 32
Temperature: 1.028571
Total energy: -276.197997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.197997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.415608 (E_RNA)
where:
Base-Base interactions energy: -201.869
where: short stacking energy: -69.061
Base-Backbone interact. energy: -0.117
local terms energy: -74.429236
where:
bonds (distance) C4'-P energy: -21.124
bonds (distance) P-C4' energy: -12.904
flat angles C4'-P-C4' energy: -19.547
flat angles P-C4'-P energy: -4.591
tors. eta vs tors. theta energy: -16.263
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: 3
=====================================
Write number: 32
Temperature: 1.092857
Total energy: -242.849538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.849538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.409806 (E_RNA)
where:
Base-Base interactions energy: -165.755
where: short stacking energy: -62.488
Base-Backbone interact. energy: -0.763
local terms energy: -81.892216
where:
bonds (distance) C4'-P energy: -21.413
bonds (distance) P-C4' energy: -19.528
flat angles C4'-P-C4' energy: -14.468
flat angles P-C4'-P energy: -10.936
tors. eta vs tors. theta energy: -15.547
Dist. restrs. and SS energy: 5.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 32
Temperature: 1.157143
Total energy: -274.340879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.340879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.864907 (E_RNA)
where:
Base-Base interactions energy: -184.985
where: short stacking energy: -78.322
Base-Backbone interact. energy: 2.098
local terms energy: -91.977535
where:
bonds (distance) C4'-P energy: -20.954
bonds (distance) P-C4' energy: -20.161
flat angles C4'-P-C4' energy: -20.849
flat angles P-C4'-P energy: -10.161
tors. eta vs tors. theta energy: -19.853
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: 6, replica: 1
=====================================
Write number: 32
Temperature: 1.221429
Total energy: -176.489818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.489818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.819545 (E_RNA)
where:
Base-Base interactions energy: -125.147
where: short stacking energy: -30.684
Base-Backbone interact. energy: -1.642
local terms energy: -57.030307
where:
bonds (distance) C4'-P energy: -16.607
bonds (distance) P-C4' energy: -17.003
flat angles C4'-P-C4' energy: -16.050
flat angles P-C4'-P energy: -10.427
tors. eta vs tors. theta energy: 3.057
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: 7, replica: 7
=====================================
Write number: 32
Temperature: 1.285714
Total energy: -229.583474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.583474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.906009 (E_RNA)
where:
Base-Base interactions energy: -162.575
where: short stacking energy: -64.231
Base-Backbone interact. energy: -1.180
local terms energy: -69.150624
where:
bonds (distance) C4'-P energy: -11.880
bonds (distance) P-C4' energy: -19.153
flat angles C4'-P-C4' energy: -18.898
flat angles P-C4'-P energy: -5.173
tors. eta vs tors. theta energy: -14.047
Dist. restrs. and SS energy: 3.323 (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: 6
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -154.354925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.354925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.245315 (E_RNA)
where:
Base-Base interactions energy: -107.337
where: short stacking energy: -48.415
Base-Backbone interact. energy: -0.025
local terms energy: -56.883468
where:
bonds (distance) C4'-P energy: -16.469
bonds (distance) P-C4' energy: -14.686
flat angles C4'-P-C4' energy: -18.520
flat angles P-C4'-P energy: -4.174
tors. eta vs tors. theta energy: -3.035
Dist. restrs. and SS energy: 9.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -323.042056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.042056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.277890 (E_RNA)
where:
Base-Base interactions energy: -232.805
where: short stacking energy: -88.211
Base-Backbone interact. energy: -0.425
local terms energy: -90.047693
where:
bonds (distance) C4'-P energy: -16.565
bonds (distance) P-C4' energy: -20.136
flat angles C4'-P-C4' energy: -16.010
flat angles P-C4'-P energy: -16.477
tors. eta vs tors. theta energy: -20.859
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 33
Temperature: 0.964286
Total energy: -296.551111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.551111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.797669 (E_RNA)
where:
Base-Base interactions energy: -209.658
where: short stacking energy: -87.673
Base-Backbone interact. energy: -0.617
local terms energy: -86.523330
where:
bonds (distance) C4'-P energy: -13.294
bonds (distance) P-C4' energy: -15.230
flat angles C4'-P-C4' energy: -19.689
flat angles P-C4'-P energy: -16.115
tors. eta vs tors. theta energy: -22.195
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 33
Temperature: 1.028571
Total energy: -247.162508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.162508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.939844 (E_RNA)
where:
Base-Base interactions energy: -178.120
where: short stacking energy: -57.844
Base-Backbone interact. energy: -0.470
local terms energy: -69.349069
where:
bonds (distance) C4'-P energy: -19.381
bonds (distance) P-C4' energy: -16.503
flat angles C4'-P-C4' energy: -15.389
flat angles P-C4'-P energy: -5.844
tors. eta vs tors. theta energy: -12.232
Dist. restrs. and SS energy: 0.777 (S_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: 33
Temperature: 1.092857
Total energy: -287.668679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.668679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.970399 (E_RNA)
where:
Base-Base interactions energy: -205.743
where: short stacking energy: -77.568
Base-Backbone interact. energy: -0.162
local terms energy: -82.064600
where:
bonds (distance) C4'-P energy: -19.222
bonds (distance) P-C4' energy: -15.412
flat angles C4'-P-C4' energy: -18.936
flat angles P-C4'-P energy: -12.277
tors. eta vs tors. theta energy: -16.218
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: 3
=====================================
Write number: 33
Temperature: 1.157143
Total energy: -229.870421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.870421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.527306 (E_RNA)
where:
Base-Base interactions energy: -160.237
where: short stacking energy: -60.996
Base-Backbone interact. energy: -0.250
local terms energy: -73.040575
where:
bonds (distance) C4'-P energy: -12.355
bonds (distance) P-C4' energy: -19.764
flat angles C4'-P-C4' energy: -11.126
flat angles P-C4'-P energy: -17.244
tors. eta vs tors. theta energy: -12.551
Dist. restrs. and SS energy: 3.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 33
Temperature: 1.221429
Total energy: -224.560826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.560826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.229603 (E_RNA)
where:
Base-Base interactions energy: -157.172
where: short stacking energy: -68.008
Base-Backbone interact. energy: -1.116
local terms energy: -68.942129
where:
bonds (distance) C4'-P energy: -15.708
bonds (distance) P-C4' energy: -9.525
flat angles C4'-P-C4' energy: -16.516
flat angles P-C4'-P energy: -9.650
tors. eta vs tors. theta energy: -17.543
Dist. restrs. and SS energy: 2.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 33
Temperature: 1.285714
Total energy: -148.237792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.237792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.729180 (E_RNA)
where:
Base-Base interactions energy: -106.535
where: short stacking energy: -45.488
Base-Backbone interact. energy: 2.218
local terms energy: -58.411466
where:
bonds (distance) C4'-P energy: -16.065
bonds (distance) P-C4' energy: -18.642
flat angles C4'-P-C4' energy: -17.012
flat angles P-C4'-P energy: -3.776
tors. eta vs tors. theta energy: -2.916
Dist. restrs. and SS energy: 14.491 (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: 33
Temperature: 1.350000
Total energy: -168.362085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.362085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.996115 (E_RNA)
where:
Base-Base interactions energy: -109.767
where: short stacking energy: -55.431
Base-Backbone interact. energy: -0.286
local terms energy: -69.942887
where:
bonds (distance) C4'-P energy: -18.462
bonds (distance) P-C4' energy: -22.007
flat angles C4'-P-C4' energy: -7.620
flat angles P-C4'-P energy: -8.031
tors. eta vs tors. theta energy: -13.823
Dist. restrs. and SS energy: 11.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -321.990304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.990304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.115395 (E_RNA)
where:
Base-Base interactions energy: -228.947
where: short stacking energy: -87.711
Base-Backbone interact. energy: -0.569
local terms energy: -92.599977
where:
bonds (distance) C4'-P energy: -19.106
bonds (distance) P-C4' energy: -18.683
flat angles C4'-P-C4' energy: -21.733
flat angles P-C4'-P energy: -11.159
tors. eta vs tors. theta energy: -21.919
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: 5
=====================================
Write number: 34
Temperature: 0.964286
Total energy: -296.329804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.329804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.819839 (E_RNA)
where:
Base-Base interactions energy: -204.496
where: short stacking energy: -90.180
Base-Backbone interact. energy: 0.192
local terms energy: -93.515738
where:
bonds (distance) C4'-P energy: -14.594
bonds (distance) P-C4' energy: -23.254
flat angles C4'-P-C4' energy: -19.381
flat angles P-C4'-P energy: -14.417
tors. eta vs tors. theta energy: -21.869
Dist. restrs. and SS energy: 1.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 34
Temperature: 1.028571
Total energy: -300.141872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.141872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.275743 (E_RNA)
where:
Base-Base interactions energy: -201.612
where: short stacking energy: -83.203
Base-Backbone interact. energy: -0.559
local terms energy: -98.104802
where:
bonds (distance) C4'-P energy: -21.000
bonds (distance) P-C4' energy: -17.237
flat angles C4'-P-C4' energy: -21.336
flat angles P-C4'-P energy: -16.566
tors. eta vs tors. theta energy: -21.966
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: 4
=====================================
Write number: 34
Temperature: 1.092857
Total energy: -239.997097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.997097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.683197 (E_RNA)
where:
Base-Base interactions energy: -171.617
where: short stacking energy: -55.339
Base-Backbone interact. energy: -0.306
local terms energy: -68.760042
where:
bonds (distance) C4'-P energy: -13.265
bonds (distance) P-C4' energy: -17.198
flat angles C4'-P-C4' energy: -15.421
flat angles P-C4'-P energy: -10.928
tors. eta vs tors. theta energy: -11.948
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 34
Temperature: 1.157143
Total energy: -230.163933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.163933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.459868 (E_RNA)
where:
Base-Base interactions energy: -161.399
where: short stacking energy: -68.739
Base-Backbone interact. energy: -0.339
local terms energy: -76.721702
where:
bonds (distance) C4'-P energy: -16.287
bonds (distance) P-C4' energy: -21.271
flat angles C4'-P-C4' energy: -17.072
flat angles P-C4'-P energy: -6.924
tors. eta vs tors. theta energy: -15.168
Dist. restrs. and SS energy: 8.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 34
Temperature: 1.221429
Total energy: -221.868466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.868466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.264534 (E_RNA)
where:
Base-Base interactions energy: -152.284
where: short stacking energy: -57.604
Base-Backbone interact. energy: -0.408
local terms energy: -73.572895
where:
bonds (distance) C4'-P energy: -13.357
bonds (distance) P-C4' energy: -18.550
flat angles C4'-P-C4' energy: -17.747
flat angles P-C4'-P energy: -12.611
tors. eta vs tors. theta energy: -11.308
Dist. restrs. and SS energy: 4.396 (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: 34
Temperature: 1.285714
Total energy: -188.770128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.770128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.762931 (E_RNA)
where:
Base-Base interactions energy: -135.093
where: short stacking energy: -52.776
Base-Backbone interact. energy: 1.999
local terms energy: -59.668911
where:
bonds (distance) C4'-P energy: -13.087
bonds (distance) P-C4' energy: -14.521
flat angles C4'-P-C4' energy: -13.010
flat angles P-C4'-P energy: -3.288
tors. eta vs tors. theta energy: -15.764
Dist. restrs. and SS energy: 3.993 (S_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: -166.612664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.612664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.533348 (E_RNA)
where:
Base-Base interactions energy: -117.988
where: short stacking energy: -53.666
Base-Backbone interact. energy: 0.004
local terms energy: -61.549472
where:
bonds (distance) C4'-P energy: -15.641
bonds (distance) P-C4' energy: -18.662
flat angles C4'-P-C4' energy: -13.630
flat angles P-C4'-P energy: -5.588
tors. eta vs tors. theta energy: -8.030
Dist. restrs. and SS energy: 12.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -321.223789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.223789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.394147 (E_RNA)
where:
Base-Base interactions energy: -226.316
where: short stacking energy: -86.342
Base-Backbone interact. energy: -1.122
local terms energy: -93.956345
where:
bonds (distance) C4'-P energy: -20.323
bonds (distance) P-C4' energy: -19.619
flat angles C4'-P-C4' energy: -18.975
flat angles P-C4'-P energy: -11.963
tors. eta vs tors. theta energy: -23.077
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 35
Temperature: 0.964286
Total energy: -311.260225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.260225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.501227 (E_RNA)
where:
Base-Base interactions energy: -211.772
where: short stacking energy: -92.033
Base-Backbone interact. energy: 0.289
local terms energy: -100.017988
where:
bonds (distance) C4'-P energy: -15.282
bonds (distance) P-C4' energy: -18.837
flat angles C4'-P-C4' energy: -24.531
flat angles P-C4'-P energy: -17.288
tors. eta vs tors. theta energy: -24.080
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 35
Temperature: 1.028571
Total energy: -278.667315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.667315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.765926 (E_RNA)
where:
Base-Base interactions energy: -189.078
where: short stacking energy: -80.774
Base-Backbone interact. energy: 0.147
local terms energy: -91.834745
where:
bonds (distance) C4'-P energy: -18.535
bonds (distance) P-C4' energy: -21.743
flat angles C4'-P-C4' energy: -18.509
flat angles P-C4'-P energy: -12.310
tors. eta vs tors. theta energy: -20.737
Dist. restrs. and SS energy: 2.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 35
Temperature: 1.092857
Total energy: -229.817670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.817670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.633564 (E_RNA)
where:
Base-Base interactions energy: -163.009
where: short stacking energy: -73.131
Base-Backbone interact. energy: -0.503
local terms energy: -72.121990
where:
bonds (distance) C4'-P energy: -19.691
bonds (distance) P-C4' energy: -18.499
flat angles C4'-P-C4' energy: -12.342
flat angles P-C4'-P energy: -7.000
tors. eta vs tors. theta energy: -14.590
Dist. restrs. and SS energy: 5.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 35
Temperature: 1.157143
Total energy: -244.268713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.268713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.591989 (E_RNA)
where:
Base-Base interactions energy: -173.881
where: short stacking energy: -59.901
Base-Backbone interact. energy: -0.867
local terms energy: -69.843511
where:
bonds (distance) C4'-P energy: -15.282
bonds (distance) P-C4' energy: -16.569
flat angles C4'-P-C4' energy: -11.245
flat angles P-C4'-P energy: -14.914
tors. eta vs tors. theta energy: -11.833
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 35
Temperature: 1.221429
Total energy: -226.172881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.172881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.603750 (E_RNA)
where:
Base-Base interactions energy: -157.779
where: short stacking energy: -57.898
Base-Backbone interact. energy: -0.778
local terms energy: -73.046842
where:
bonds (distance) C4'-P energy: -17.218
bonds (distance) P-C4' energy: -20.590
flat angles C4'-P-C4' energy: -15.973
flat angles P-C4'-P energy: -10.598
tors. eta vs tors. theta energy: -8.667
Dist. restrs. and SS energy: 5.431 (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: 6
=====================================
Write number: 35
Temperature: 1.285714
Total energy: -218.654215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.654215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.163312 (E_RNA)
where:
Base-Base interactions energy: -149.749
where: short stacking energy: -58.977
Base-Backbone interact. energy: 0.730
local terms energy: -74.143675
where:
bonds (distance) C4'-P energy: -17.447
bonds (distance) P-C4' energy: -15.682
flat angles C4'-P-C4' energy: -12.244
flat angles P-C4'-P energy: -12.127
tors. eta vs tors. theta energy: -16.644
Dist. restrs. and SS energy: 4.509 (S_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: -140.903635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.903635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.071629 (E_RNA)
where:
Base-Base interactions energy: -87.581
where: short stacking energy: -41.218
Base-Backbone interact. energy: -1.379
local terms energy: -59.111215
where:
bonds (distance) C4'-P energy: -15.467
bonds (distance) P-C4' energy: -20.157
flat angles C4'-P-C4' energy: -16.684
flat angles P-C4'-P energy: -6.976
tors. eta vs tors. theta energy: 0.172
Dist. restrs. and SS energy: 7.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -309.214349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.214349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.342318 (E_RNA)
where:
Base-Base interactions energy: -214.197
where: short stacking energy: -91.444
Base-Backbone interact. energy: 0.479
local terms energy: -95.624208
where:
bonds (distance) C4'-P energy: -22.021
bonds (distance) P-C4' energy: -16.960
flat angles C4'-P-C4' energy: -19.033
flat angles P-C4'-P energy: -16.439
tors. eta vs tors. theta energy: -21.171
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: 36
Temperature: 0.964286
Total energy: -310.246734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.246734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.441691 (E_RNA)
where:
Base-Base interactions energy: -216.633
where: short stacking energy: -89.273
Base-Backbone interact. energy: -0.884
local terms energy: -92.925183
where:
bonds (distance) C4'-P energy: -19.352
bonds (distance) P-C4' energy: -18.790
flat angles C4'-P-C4' energy: -17.525
flat angles P-C4'-P energy: -12.928
tors. eta vs tors. theta energy: -24.330
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 36
Temperature: 1.028571
Total energy: -271.402851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.402851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.886124 (E_RNA)
where:
Base-Base interactions energy: -195.438
where: short stacking energy: -71.414
Base-Backbone interact. energy: -1.121
local terms energy: -75.327487
where:
bonds (distance) C4'-P energy: -16.988
bonds (distance) P-C4' energy: -16.774
flat angles C4'-P-C4' energy: -13.784
flat angles P-C4'-P energy: -13.531
tors. eta vs tors. theta energy: -14.251
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: 4, replica: 7
=====================================
Write number: 36
Temperature: 1.092857
Total energy: -221.025281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.025281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.072081 (E_RNA)
where:
Base-Base interactions energy: -150.085
where: short stacking energy: -60.388
Base-Backbone interact. energy: -0.308
local terms energy: -74.678730
where:
bonds (distance) C4'-P energy: -17.729
bonds (distance) P-C4' energy: -18.315
flat angles C4'-P-C4' energy: -17.701
flat angles P-C4'-P energy: -9.263
tors. eta vs tors. theta energy: -11.670
Dist. restrs. and SS energy: 4.047 (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: 36
Temperature: 1.157143
Total energy: -238.317372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.317372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.347257 (E_RNA)
where:
Base-Base interactions energy: -174.063
where: short stacking energy: -67.809
Base-Backbone interact. energy: -0.696
local terms energy: -64.587560
where:
bonds (distance) C4'-P energy: -9.937
bonds (distance) P-C4' energy: -16.095
flat angles C4'-P-C4' energy: -16.622
flat angles P-C4'-P energy: -15.109
tors. eta vs tors. theta energy: -6.825
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: 6, replica: 3
=====================================
Write number: 36
Temperature: 1.221429
Total energy: -242.083834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.083834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.023215 (E_RNA)
where:
Base-Base interactions energy: -181.394
where: short stacking energy: -64.591
Base-Backbone interact. energy: 2.878
local terms energy: -68.507297
where:
bonds (distance) C4'-P energy: -13.133
bonds (distance) P-C4' energy: -17.413
flat angles C4'-P-C4' energy: -16.740
flat angles P-C4'-P energy: -7.552
tors. eta vs tors. theta energy: -13.670
Dist. restrs. and SS energy: 4.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 36
Temperature: 1.285714
Total energy: -237.003605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.003605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.876903 (E_RNA)
where:
Base-Base interactions energy: -175.237
where: short stacking energy: -66.956
Base-Backbone interact. energy: -0.538
local terms energy: -63.101749
where:
bonds (distance) C4'-P energy: -12.707
bonds (distance) P-C4' energy: -11.246
flat angles C4'-P-C4' energy: -13.870
flat angles P-C4'-P energy: -8.893
tors. eta vs tors. theta energy: -16.385
Dist. restrs. and SS energy: 1.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -142.635639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.635639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.730869 (E_RNA)
where:
Base-Base interactions energy: -102.825
where: short stacking energy: -36.563
Base-Backbone interact. energy: -0.514
local terms energy: -51.391650
where:
bonds (distance) C4'-P energy: -15.576
bonds (distance) P-C4' energy: -9.796
flat angles C4'-P-C4' energy: -19.708
flat angles P-C4'-P energy: -6.112
tors. eta vs tors. theta energy: -0.200
Dist. restrs. and SS energy: 12.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -307.884566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.884566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.934573 (E_RNA)
where:
Base-Base interactions energy: -216.936
where: short stacking energy: -96.942
Base-Backbone interact. energy: 1.412
local terms energy: -92.409855
where:
bonds (distance) C4'-P energy: -18.420
bonds (distance) P-C4' energy: -19.051
flat angles C4'-P-C4' energy: -18.597
flat angles P-C4'-P energy: -12.882
tors. eta vs tors. theta energy: -23.459
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: 37
Temperature: 0.964286
Total energy: -318.799083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.799083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.837167 (E_RNA)
where:
Base-Base interactions energy: -227.732
where: short stacking energy: -88.781
Base-Backbone interact. energy: -1.259
local terms energy: -89.846185
where:
bonds (distance) C4'-P energy: -17.236
bonds (distance) P-C4' energy: -17.905
flat angles C4'-P-C4' energy: -16.211
flat angles P-C4'-P energy: -16.374
tors. eta vs tors. theta energy: -22.120
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 37
Temperature: 1.028571
Total energy: -262.844847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.844847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.786749 (E_RNA)
where:
Base-Base interactions energy: -181.928
where: short stacking energy: -66.613
Base-Backbone interact. energy: -2.241
local terms energy: -79.617264
where:
bonds (distance) C4'-P energy: -19.394
bonds (distance) P-C4' energy: -20.577
flat angles C4'-P-C4' energy: -11.009
flat angles P-C4'-P energy: -19.042
tors. eta vs tors. theta energy: -9.595
Dist. restrs. and SS energy: 0.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 37
Temperature: 1.092857
Total energy: -260.088376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.088376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.388013 (E_RNA)
where:
Base-Base interactions energy: -186.354
where: short stacking energy: -75.521
Base-Backbone interact. energy: 0.855
local terms energy: -75.888674
where:
bonds (distance) C4'-P energy: -17.376
bonds (distance) P-C4' energy: -16.023
flat angles C4'-P-C4' energy: -16.844
flat angles P-C4'-P energy: -11.445
tors. eta vs tors. theta energy: -14.201
Dist. restrs. and SS energy: 1.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 37
Temperature: 1.157143
Total energy: -221.854185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.854185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.453728 (E_RNA)
where:
Base-Base interactions energy: -146.692
where: short stacking energy: -61.115
Base-Backbone interact. energy: 0.693
local terms energy: -78.455089
where:
bonds (distance) C4'-P energy: -16.155
bonds (distance) P-C4' energy: -18.974
flat angles C4'-P-C4' energy: -15.096
flat angles P-C4'-P energy: -13.478
tors. eta vs tors. theta energy: -14.752
Dist. restrs. and SS energy: 2.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 37
Temperature: 1.221429
Total energy: -261.029644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.029644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.843141 (E_RNA)
where:
Base-Base interactions energy: -184.580
where: short stacking energy: -73.247
Base-Backbone interact. energy: -0.485
local terms energy: -77.778220
where:
bonds (distance) C4'-P energy: -18.746
bonds (distance) P-C4' energy: -10.294
flat angles C4'-P-C4' energy: -13.612
flat angles P-C4'-P energy: -15.466
tors. eta vs tors. theta energy: -19.661
Dist. restrs. and SS energy: 1.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 37
Temperature: 1.285714
Total energy: -217.659165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.659165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.055286 (E_RNA)
where:
Base-Base interactions energy: -153.363
where: short stacking energy: -61.095
Base-Backbone interact. energy: 1.505
local terms energy: -69.197245
where:
bonds (distance) C4'-P energy: -13.282
bonds (distance) P-C4' energy: -16.860
flat angles C4'-P-C4' energy: -17.435
flat angles P-C4'-P energy: -10.863
tors. eta vs tors. theta energy: -10.757
Dist. restrs. and SS energy: 3.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -155.803013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.803013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.367994 (E_RNA)
where:
Base-Base interactions energy: -112.476
where: short stacking energy: -46.676
Base-Backbone interact. energy: 3.390
local terms energy: -54.281596
where:
bonds (distance) C4'-P energy: -9.859
bonds (distance) P-C4' energy: -13.813
flat angles C4'-P-C4' energy: -17.368
flat angles P-C4'-P energy: -6.796
tors. eta vs tors. theta energy: -6.446
Dist. restrs. and SS energy: 7.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -316.120000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.120000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.142100 (E_RNA)
where:
Base-Base interactions energy: -230.263
where: short stacking energy: -88.545
Base-Backbone interact. energy: -0.618
local terms energy: -85.261115
where:
bonds (distance) C4'-P energy: -16.040
bonds (distance) P-C4' energy: -18.622
flat angles C4'-P-C4' energy: -17.934
flat angles P-C4'-P energy: -10.036
tors. eta vs tors. theta energy: -22.630
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: 38
Temperature: 0.964286
Total energy: -295.945266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.945266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.340087 (E_RNA)
where:
Base-Base interactions energy: -198.191
where: short stacking energy: -81.606
Base-Backbone interact. energy: 0.868
local terms energy: -99.016704
where:
bonds (distance) C4'-P energy: -20.395
bonds (distance) P-C4' energy: -20.104
flat angles C4'-P-C4' energy: -22.125
flat angles P-C4'-P energy: -14.370
tors. eta vs tors. theta energy: -22.024
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: 3, replica: 5
=====================================
Write number: 38
Temperature: 1.028571
Total energy: -263.006798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.006798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.027402 (E_RNA)
where:
Base-Base interactions energy: -186.404
where: short stacking energy: -72.948
Base-Backbone interact. energy: -1.331
local terms energy: -81.292277
where:
bonds (distance) C4'-P energy: -20.118
bonds (distance) P-C4' energy: -14.450
flat angles C4'-P-C4' energy: -22.493
flat angles P-C4'-P energy: -11.669
tors. eta vs tors. theta energy: -12.562
Dist. restrs. and SS energy: 6.021 (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: 38
Temperature: 1.092857
Total energy: -260.511003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.511003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.672772 (E_RNA)
where:
Base-Base interactions energy: -183.466
where: short stacking energy: -68.137
Base-Backbone interact. energy: -0.843
local terms energy: -76.364014
where:
bonds (distance) C4'-P energy: -13.933
bonds (distance) P-C4' energy: -21.735
flat angles C4'-P-C4' energy: -20.881
flat angles P-C4'-P energy: -6.081
tors. eta vs tors. theta energy: -13.734
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 38
Temperature: 1.157143
Total energy: -277.145618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.145618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.818555 (E_RNA)
where:
Base-Base interactions energy: -193.295
where: short stacking energy: -89.908
Base-Backbone interact. energy: 0.664
local terms energy: -87.187531
where:
bonds (distance) C4'-P energy: -13.853
bonds (distance) P-C4' energy: -18.424
flat angles C4'-P-C4' energy: -18.494
flat angles P-C4'-P energy: -14.435
tors. eta vs tors. theta energy: -21.983
Dist. restrs. and SS energy: 2.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 38
Temperature: 1.221429
Total energy: -197.808274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.808274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.649645 (E_RNA)
where:
Base-Base interactions energy: -131.075
where: short stacking energy: -61.322
Base-Backbone interact. energy: -0.154
local terms energy: -69.420590
where:
bonds (distance) C4'-P energy: -14.412
bonds (distance) P-C4' energy: -14.019
flat angles C4'-P-C4' energy: -15.857
flat angles P-C4'-P energy: -12.968
tors. eta vs tors. theta energy: -12.165
Dist. restrs. and SS energy: 2.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 38
Temperature: 1.285714
Total energy: -190.336165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.336165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.942068 (E_RNA)
where:
Base-Base interactions energy: -142.702
where: short stacking energy: -48.075
Base-Backbone interact. energy: -0.394
local terms energy: -51.845532
where:
bonds (distance) C4'-P energy: -16.553
bonds (distance) P-C4' energy: -11.426
flat angles C4'-P-C4' energy: -8.180
flat angles P-C4'-P energy: -6.911
tors. eta vs tors. theta energy: -8.776
Dist. restrs. and SS energy: 4.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -207.256770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.256770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.497497 (E_RNA)
where:
Base-Base interactions energy: -144.046
where: short stacking energy: -55.637
Base-Backbone interact. energy: 0.577
local terms energy: -69.028699
where:
bonds (distance) C4'-P energy: -17.042
bonds (distance) P-C4' energy: -19.169
flat angles C4'-P-C4' energy: -18.346
flat angles P-C4'-P energy: -10.666
tors. eta vs tors. theta energy: -3.806
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: 39
Temperature: 0.900000
Total energy: -326.233475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.233475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.743995 (E_RNA)
where:
Base-Base interactions energy: -235.126
where: short stacking energy: -90.114
Base-Backbone interact. energy: -0.488
local terms energy: -91.130524
where:
bonds (distance) C4'-P energy: -20.598
bonds (distance) P-C4' energy: -18.219
flat angles C4'-P-C4' energy: -16.715
flat angles P-C4'-P energy: -11.101
tors. eta vs tors. theta energy: -24.498
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: 2, replica: 2
=====================================
Write number: 39
Temperature: 0.964286
Total energy: -291.503248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.503248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.882330 (E_RNA)
where:
Base-Base interactions energy: -205.180
where: short stacking energy: -86.289
Base-Backbone interact. energy: -0.090
local terms energy: -86.612636
where:
bonds (distance) C4'-P energy: -13.396
bonds (distance) P-C4' energy: -18.750
flat angles C4'-P-C4' energy: -17.985
flat angles P-C4'-P energy: -14.912
tors. eta vs tors. theta energy: -21.569
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 39
Temperature: 1.028571
Total energy: -280.256506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.256506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.340463 (E_RNA)
where:
Base-Base interactions energy: -195.576
where: short stacking energy: -72.823
Base-Backbone interact. energy: -1.818
local terms energy: -83.946192
where:
bonds (distance) C4'-P energy: -16.507
bonds (distance) P-C4' energy: -21.046
flat angles C4'-P-C4' energy: -21.510
flat angles P-C4'-P energy: -13.905
tors. eta vs tors. theta energy: -10.979
Dist. restrs. and SS energy: 1.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 39
Temperature: 1.092857
Total energy: -301.525609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.525609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.175357 (E_RNA)
where:
Base-Base interactions energy: -209.178
where: short stacking energy: -89.914
Base-Backbone interact. energy: -1.391
local terms energy: -93.606939
where:
bonds (distance) C4'-P energy: -21.338
bonds (distance) P-C4' energy: -20.910
flat angles C4'-P-C4' energy: -18.041
flat angles P-C4'-P energy: -9.415
tors. eta vs tors. theta energy: -23.903
Dist. restrs. and SS energy: 2.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 39
Temperature: 1.157143
Total energy: -253.363169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.363169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.525662 (E_RNA)
where:
Base-Base interactions energy: -181.002
where: short stacking energy: -58.512
Base-Backbone interact. energy: -1.199
local terms energy: -71.324938
where:
bonds (distance) C4'-P energy: -15.820
bonds (distance) P-C4' energy: -17.731
flat angles C4'-P-C4' energy: -15.429
flat angles P-C4'-P energy: -13.351
tors. eta vs tors. theta energy: -8.993
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 39
Temperature: 1.221429
Total energy: -202.173296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.173296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.908685 (E_RNA)
where:
Base-Base interactions energy: -148.835
where: short stacking energy: -62.323
Base-Backbone interact. energy: -0.373
local terms energy: -58.701035
where:
bonds (distance) C4'-P energy: -12.298
bonds (distance) P-C4' energy: -13.816
flat angles C4'-P-C4' energy: -11.884
flat angles P-C4'-P energy: -8.188
tors. eta vs tors. theta energy: -12.515
Dist. restrs. and SS energy: 5.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 39
Temperature: 1.285714
Total energy: -213.277041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.277041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.681012 (E_RNA)
where:
Base-Base interactions energy: -151.978
where: short stacking energy: -61.106
Base-Backbone interact. energy: -0.272
local terms energy: -65.431085
where:
bonds (distance) C4'-P energy: -9.785
bonds (distance) P-C4' energy: -21.426
flat angles C4'-P-C4' energy: -13.658
flat angles P-C4'-P energy: -10.360
tors. eta vs tors. theta energy: -10.202
Dist. restrs. and SS energy: 4.404 (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: 3
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -201.342812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.342812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.461315 (E_RNA)
where:
Base-Base interactions energy: -148.129
where: short stacking energy: -51.004
Base-Backbone interact. energy: -1.477
local terms energy: -60.854800
where:
bonds (distance) C4'-P energy: -17.351
bonds (distance) P-C4' energy: -13.465
flat angles C4'-P-C4' energy: -14.022
flat angles P-C4'-P energy: -8.502
tors. eta vs tors. theta energy: -7.515
Dist. restrs. and SS energy: 9.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -326.440497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.440497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.766282 (E_RNA)
where:
Base-Base interactions energy: -232.977
where: short stacking energy: -90.562
Base-Backbone interact. energy: 0.981
local terms energy: -94.771002
where:
bonds (distance) C4'-P energy: -21.681
bonds (distance) P-C4' energy: -20.406
flat angles C4'-P-C4' energy: -18.869
flat angles P-C4'-P energy: -12.668
tors. eta vs tors. theta energy: -21.147
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: 2
=====================================
Write number: 40
Temperature: 0.964286
Total energy: -308.888272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.888272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.129253 (E_RNA)
where:
Base-Base interactions energy: -220.131
where: short stacking energy: -85.472
Base-Backbone interact. energy: 0.917
local terms energy: -89.915529
where:
bonds (distance) C4'-P energy: -18.949
bonds (distance) P-C4' energy: -17.547
flat angles C4'-P-C4' energy: -14.001
flat angles P-C4'-P energy: -15.883
tors. eta vs tors. theta energy: -23.535
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 40
Temperature: 1.028571
Total energy: -303.126966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.126966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.320168 (E_RNA)
where:
Base-Base interactions energy: -220.236
where: short stacking energy: -89.507
Base-Backbone interact. energy: -0.961
local terms energy: -85.122676
where:
bonds (distance) C4'-P energy: -14.870
bonds (distance) P-C4' energy: -21.094
flat angles C4'-P-C4' energy: -14.605
flat angles P-C4'-P energy: -9.046
tors. eta vs tors. theta energy: -25.508
Dist. restrs. and SS energy: 3.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 40
Temperature: 1.092857
Total energy: -275.555468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.555468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.781375 (E_RNA)
where:
Base-Base interactions energy: -202.773
where: short stacking energy: -76.286
Base-Backbone interact. energy: -0.546
local terms energy: -72.462348
where:
bonds (distance) C4'-P energy: -13.870
bonds (distance) P-C4' energy: -18.589
flat angles C4'-P-C4' energy: -14.830
flat angles P-C4'-P energy: -12.361
tors. eta vs tors. theta energy: -12.813
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 40
Temperature: 1.157143
Total energy: -241.231031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.231031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.939102 (E_RNA)
where:
Base-Base interactions energy: -177.731
where: short stacking energy: -69.624
Base-Backbone interact. energy: 3.232
local terms energy: -67.440098
where:
bonds (distance) C4'-P energy: -16.499
bonds (distance) P-C4' energy: -15.081
flat angles C4'-P-C4' energy: -11.075
flat angles P-C4'-P energy: -10.523
tors. eta vs tors. theta energy: -14.263
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 40
Temperature: 1.221429
Total energy: -193.353060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.353060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.200394 (E_RNA)
where:
Base-Base interactions energy: -131.596
where: short stacking energy: -56.638
Base-Backbone interact. energy: -0.871
local terms energy: -69.733447
where:
bonds (distance) C4'-P energy: -18.383
bonds (distance) P-C4' energy: -18.646
flat angles C4'-P-C4' energy: -14.402
flat angles P-C4'-P energy: -12.178
tors. eta vs tors. theta energy: -6.124
Dist. restrs. and SS energy: 8.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 40
Temperature: 1.285714
Total energy: -209.545681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.545681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.905939 (E_RNA)
where:
Base-Base interactions energy: -128.607
where: short stacking energy: -48.858
Base-Backbone interact. energy: -0.864
local terms energy: -82.434966
where:
bonds (distance) C4'-P energy: -22.928
bonds (distance) P-C4' energy: -21.833
flat angles C4'-P-C4' energy: -17.453
flat angles P-C4'-P energy: -13.362
tors. eta vs tors. theta energy: -6.858
Dist. restrs. and SS energy: 2.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -178.650448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.650448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.780244 (E_RNA)
where:
Base-Base interactions energy: -136.372
where: short stacking energy: -48.116
Base-Backbone interact. energy: 1.010
local terms energy: -50.417792
where:
bonds (distance) C4'-P energy: -5.007
bonds (distance) P-C4' energy: -12.714
flat angles C4'-P-C4' energy: -15.260
flat angles P-C4'-P energy: -9.508
tors. eta vs tors. theta energy: -7.929
Dist. restrs. and SS energy: 7.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -314.478432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.478432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.517742 (E_RNA)
where:
Base-Base interactions energy: -224.367
where: short stacking energy: -94.006
Base-Backbone interact. energy: -0.484
local terms energy: -89.666319
where:
bonds (distance) C4'-P energy: -18.741
bonds (distance) P-C4' energy: -12.270
flat angles C4'-P-C4' energy: -20.039
flat angles P-C4'-P energy: -15.319
tors. eta vs tors. theta energy: -23.298
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 41
Temperature: 0.964286
Total energy: -296.003432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.003432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.071978 (E_RNA)
where:
Base-Base interactions energy: -205.646
where: short stacking energy: -85.014
Base-Backbone interact. energy: -0.702
local terms energy: -94.723969
where:
bonds (distance) C4'-P energy: -17.550
bonds (distance) P-C4' energy: -20.925
flat angles C4'-P-C4' energy: -18.879
flat angles P-C4'-P energy: -14.451
tors. eta vs tors. theta energy: -22.918
Dist. restrs. and SS energy: 5.069 (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: 2
=====================================
Write number: 41
Temperature: 1.028571
Total energy: -289.876318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.876318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.042591 (E_RNA)
where:
Base-Base interactions energy: -205.648
where: short stacking energy: -84.225
Base-Backbone interact. energy: -0.322
local terms energy: -84.072774
where:
bonds (distance) C4'-P energy: -16.928
bonds (distance) P-C4' energy: -17.520
flat angles C4'-P-C4' energy: -17.206
flat angles P-C4'-P energy: -11.653
tors. eta vs tors. theta energy: -20.765
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 41
Temperature: 1.092857
Total energy: -260.196381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.196381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.898814 (E_RNA)
where:
Base-Base interactions energy: -184.421
where: short stacking energy: -74.928
Base-Backbone interact. energy: -0.545
local terms energy: -75.932662
where:
bonds (distance) C4'-P energy: -15.716
bonds (distance) P-C4' energy: -15.120
flat angles C4'-P-C4' energy: -19.985
flat angles P-C4'-P energy: -10.236
tors. eta vs tors. theta energy: -14.876
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: 5, replica: 4
=====================================
Write number: 41
Temperature: 1.157143
Total energy: -238.733500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.733500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.772540 (E_RNA)
where:
Base-Base interactions energy: -176.081
where: short stacking energy: -68.015
Base-Backbone interact. energy: -0.257
local terms energy: -67.434285
where:
bonds (distance) C4'-P energy: -12.023
bonds (distance) P-C4' energy: -20.837
flat angles C4'-P-C4' energy: -14.119
flat angles P-C4'-P energy: -8.852
tors. eta vs tors. theta energy: -11.603
Dist. restrs. and SS energy: 5.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 41
Temperature: 1.221429
Total energy: -213.646557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.646557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.879244 (E_RNA)
where:
Base-Base interactions energy: -146.963
where: short stacking energy: -56.881
Base-Backbone interact. energy: 2.115
local terms energy: -74.030461
where:
bonds (distance) C4'-P energy: -16.745
bonds (distance) P-C4' energy: -16.948
flat angles C4'-P-C4' energy: -16.594
flat angles P-C4'-P energy: -13.161
tors. eta vs tors. theta energy: -10.582
Dist. restrs. and SS energy: 5.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 41
Temperature: 1.285714
Total energy: -176.423149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.423149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.903544 (E_RNA)
where:
Base-Base interactions energy: -123.472
where: short stacking energy: -38.739
Base-Backbone interact. energy: 0.620
local terms energy: -61.050957
where:
bonds (distance) C4'-P energy: -20.218
bonds (distance) P-C4' energy: -19.160
flat angles C4'-P-C4' energy: -7.709
flat angles P-C4'-P energy: -13.246
tors. eta vs tors. theta energy: -0.718
Dist. restrs. and SS energy: 7.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -193.998096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.998096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.183595 (E_RNA)
where:
Base-Base interactions energy: -140.576
where: short stacking energy: -48.886
Base-Backbone interact. energy: -0.883
local terms energy: -56.724631
where:
bonds (distance) C4'-P energy: -6.406
bonds (distance) P-C4' energy: -18.514
flat angles C4'-P-C4' energy: -11.597
flat angles P-C4'-P energy: -9.752
tors. eta vs tors. theta energy: -10.456
Dist. restrs. and SS energy: 4.185 (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: 8
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -321.841763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.841763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.852013 (E_RNA)
where:
Base-Base interactions energy: -227.839
where: short stacking energy: -95.442
Base-Backbone interact. energy: -0.808
local terms energy: -93.205150
where:
bonds (distance) C4'-P energy: -20.080
bonds (distance) P-C4' energy: -15.860
flat angles C4'-P-C4' energy: -21.755
flat angles P-C4'-P energy: -14.996
tors. eta vs tors. theta energy: -20.514
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: 6
=====================================
Write number: 42
Temperature: 0.964286
Total energy: -308.070126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.070126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.095199 (E_RNA)
where:
Base-Base interactions energy: -222.932
where: short stacking energy: -94.763
Base-Backbone interact. energy: -0.821
local terms energy: -89.342778
where:
bonds (distance) C4'-P energy: -16.180
bonds (distance) P-C4' energy: -17.159
flat angles C4'-P-C4' energy: -21.083
flat angles P-C4'-P energy: -14.594
tors. eta vs tors. theta energy: -20.328
Dist. restrs. and SS energy: 5.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 42
Temperature: 1.028571
Total energy: -257.427839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.427839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.208765 (E_RNA)
where:
Base-Base interactions energy: -185.336
where: short stacking energy: -72.653
Base-Backbone interact. energy: -0.525
local terms energy: -73.346945
where:
bonds (distance) C4'-P energy: -20.494
bonds (distance) P-C4' energy: -12.356
flat angles C4'-P-C4' energy: -16.127
flat angles P-C4'-P energy: -14.541
tors. eta vs tors. theta energy: -9.829
Dist. restrs. and SS energy: 1.781 (S_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: 42
Temperature: 1.092857
Total energy: -271.762050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.762050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.970037 (E_RNA)
where:
Base-Base interactions energy: -189.175
where: short stacking energy: -73.179
Base-Backbone interact. energy: -0.108
local terms energy: -82.687148
where:
bonds (distance) C4'-P energy: -13.165
bonds (distance) P-C4' energy: -18.785
flat angles C4'-P-C4' energy: -17.723
flat angles P-C4'-P energy: -10.567
tors. eta vs tors. theta energy: -22.447
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 42
Temperature: 1.157143
Total energy: -237.337055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.337055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.140531 (E_RNA)
where:
Base-Base interactions energy: -165.801
where: short stacking energy: -54.144
Base-Backbone interact. energy: -0.113
local terms energy: -74.227117
where:
bonds (distance) C4'-P energy: -18.447
bonds (distance) P-C4' energy: -19.235
flat angles C4'-P-C4' energy: -14.960
flat angles P-C4'-P energy: -12.762
tors. eta vs tors. theta energy: -8.823
Dist. restrs. and SS energy: 2.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 42
Temperature: 1.221429
Total energy: -231.342685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.342685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.210579 (E_RNA)
where:
Base-Base interactions energy: -165.664
where: short stacking energy: -63.258
Base-Backbone interact. energy: 3.147
local terms energy: -69.694260
where:
bonds (distance) C4'-P energy: -15.939
bonds (distance) P-C4' energy: -19.793
flat angles C4'-P-C4' energy: -18.333
flat angles P-C4'-P energy: -4.458
tors. eta vs tors. theta energy: -11.171
Dist. restrs. and SS energy: 0.868 (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: 42
Temperature: 1.285714
Total energy: -203.757919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.757919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.312381 (E_RNA)
where:
Base-Base interactions energy: -140.203
where: short stacking energy: -62.759
Base-Backbone interact. energy: -0.239
local terms energy: -69.870236
where:
bonds (distance) C4'-P energy: -17.092
bonds (distance) P-C4' energy: -18.222
flat angles C4'-P-C4' energy: -12.636
flat angles P-C4'-P energy: -8.861
tors. eta vs tors. theta energy: -13.060
Dist. restrs. and SS energy: 6.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -162.338513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.338513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.673238 (E_RNA)
where:
Base-Base interactions energy: -116.413
where: short stacking energy: -44.288
Base-Backbone interact. energy: 1.929
local terms energy: -60.189608
where:
bonds (distance) C4'-P energy: -12.839
bonds (distance) P-C4' energy: -11.124
flat angles C4'-P-C4' energy: -14.871
flat angles P-C4'-P energy: -12.578
tors. eta vs tors. theta energy: -8.777
Dist. restrs. and SS energy: 12.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -320.150694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.150694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.177184 (E_RNA)
where:
Base-Base interactions energy: -230.908
where: short stacking energy: -85.500
Base-Backbone interact. energy: -0.336
local terms energy: -88.932659
where:
bonds (distance) C4'-P energy: -18.676
bonds (distance) P-C4' energy: -19.446
flat angles C4'-P-C4' energy: -17.320
flat angles P-C4'-P energy: -11.427
tors. eta vs tors. theta energy: -22.063
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: 6
=====================================
Write number: 43
Temperature: 0.964286
Total energy: -293.556551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.556551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.758796 (E_RNA)
where:
Base-Base interactions energy: -213.578
where: short stacking energy: -80.311
Base-Backbone interact. energy: -1.066
local terms energy: -84.114891
where:
bonds (distance) C4'-P energy: -13.138
bonds (distance) P-C4' energy: -20.072
flat angles C4'-P-C4' energy: -16.578
flat angles P-C4'-P energy: -13.526
tors. eta vs tors. theta energy: -20.801
Dist. restrs. and SS energy: 5.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 43
Temperature: 1.028571
Total energy: -257.565744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.565744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.836745 (E_RNA)
where:
Base-Base interactions energy: -175.101
where: short stacking energy: -62.107
Base-Backbone interact. energy: -1.246
local terms energy: -82.490245
where:
bonds (distance) C4'-P energy: -19.560
bonds (distance) P-C4' energy: -12.828
flat angles C4'-P-C4' energy: -19.404
flat angles P-C4'-P energy: -16.126
tors. eta vs tors. theta energy: -14.573
Dist. restrs. and SS energy: 1.271 (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: 2
=====================================
Write number: 43
Temperature: 1.092857
Total energy: -290.744931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.744931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.846784 (E_RNA)
where:
Base-Base interactions energy: -196.655
where: short stacking energy: -78.706
Base-Backbone interact. energy: -0.086
local terms energy: -94.105690
where:
bonds (distance) C4'-P energy: -19.585
bonds (distance) P-C4' energy: -17.755
flat angles C4'-P-C4' energy: -22.741
flat angles P-C4'-P energy: -11.890
tors. eta vs tors. theta energy: -22.134
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: 3
=====================================
Write number: 43
Temperature: 1.157143
Total energy: -238.094464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.094464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.737300 (E_RNA)
where:
Base-Base interactions energy: -174.257
where: short stacking energy: -56.085
Base-Backbone interact. energy: -0.794
local terms energy: -65.686566
where:
bonds (distance) C4'-P energy: -11.865
bonds (distance) P-C4' energy: -16.936
flat angles C4'-P-C4' energy: -18.678
flat angles P-C4'-P energy: -6.745
tors. eta vs tors. theta energy: -11.462
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: 6, replica: 4
=====================================
Write number: 43
Temperature: 1.221429
Total energy: -240.375822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.375822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.274471 (E_RNA)
where:
Base-Base interactions energy: -180.147
where: short stacking energy: -68.069
Base-Backbone interact. energy: -0.748
local terms energy: -63.379856
where:
bonds (distance) C4'-P energy: -14.021
bonds (distance) P-C4' energy: -10.735
flat angles C4'-P-C4' energy: -14.310
flat angles P-C4'-P energy: -9.692
tors. eta vs tors. theta energy: -14.622
Dist. restrs. and SS energy: 3.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 43
Temperature: 1.285714
Total energy: -189.747191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.747191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.898374 (E_RNA)
where:
Base-Base interactions energy: -120.611
where: short stacking energy: -44.473
Base-Backbone interact. energy: -0.493
local terms energy: -72.793791
where:
bonds (distance) C4'-P energy: -22.117
bonds (distance) P-C4' energy: -10.282
flat angles C4'-P-C4' energy: -16.270
flat angles P-C4'-P energy: -13.359
tors. eta vs tors. theta energy: -10.765
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: 1
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -167.030006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.030006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.416740 (E_RNA)
where:
Base-Base interactions energy: -122.805
where: short stacking energy: -45.200
Base-Backbone interact. energy: -1.038
local terms energy: -51.574562
where:
bonds (distance) C4'-P energy: -12.312
bonds (distance) P-C4' energy: -16.378
flat angles C4'-P-C4' energy: -7.757
flat angles P-C4'-P energy: -12.445
tors. eta vs tors. theta energy: -2.683
Dist. restrs. and SS energy: 8.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -333.191679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.191679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.312027 (E_RNA)
where:
Base-Base interactions energy: -236.745
where: short stacking energy: -96.053
Base-Backbone interact. energy: -0.957
local terms energy: -95.610747
where:
bonds (distance) C4'-P energy: -21.513
bonds (distance) P-C4' energy: -18.170
flat angles C4'-P-C4' energy: -18.453
flat angles P-C4'-P energy: -14.456
tors. eta vs tors. theta energy: -23.018
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 44
Temperature: 0.964286
Total energy: -291.780913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.780913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.011173 (E_RNA)
where:
Base-Base interactions energy: -207.817
where: short stacking energy: -85.429
Base-Backbone interact. energy: -0.628
local terms energy: -88.565300
where:
bonds (distance) C4'-P energy: -14.271
bonds (distance) P-C4' energy: -21.245
flat angles C4'-P-C4' energy: -18.983
flat angles P-C4'-P energy: -12.231
tors. eta vs tors. theta energy: -21.836
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: 3, replica: 2
=====================================
Write number: 44
Temperature: 1.028571
Total energy: -303.407596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.407596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.581975 (E_RNA)
where:
Base-Base interactions energy: -214.883
where: short stacking energy: -88.780
Base-Backbone interact. energy: -0.263
local terms energy: -88.436074
where:
bonds (distance) C4'-P energy: -14.777
bonds (distance) P-C4' energy: -17.831
flat angles C4'-P-C4' energy: -20.190
flat angles P-C4'-P energy: -15.818
tors. eta vs tors. theta energy: -19.820
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: 5
=====================================
Write number: 44
Temperature: 1.092857
Total energy: -257.604522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.604522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.511482 (E_RNA)
where:
Base-Base interactions energy: -176.013
where: short stacking energy: -68.557
Base-Backbone interact. energy: -2.018
local terms energy: -80.479936
where:
bonds (distance) C4'-P energy: -19.856
bonds (distance) P-C4' energy: -20.497
flat angles C4'-P-C4' energy: -15.081
flat angles P-C4'-P energy: -10.158
tors. eta vs tors. theta energy: -14.888
Dist. restrs. and SS energy: 0.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 44
Temperature: 1.157143
Total energy: -245.679544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.679544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.965374 (E_RNA)
where:
Base-Base interactions energy: -183.867
where: short stacking energy: -76.598
Base-Backbone interact. energy: -0.756
local terms energy: -66.342109
where:
bonds (distance) C4'-P energy: -15.643
bonds (distance) P-C4' energy: -10.370
flat angles C4'-P-C4' energy: -16.859
flat angles P-C4'-P energy: -5.568
tors. eta vs tors. theta energy: -17.902
Dist. restrs. and SS energy: 5.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 44
Temperature: 1.221429
Total energy: -223.965509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.965509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.948327 (E_RNA)
where:
Base-Base interactions energy: -153.831
where: short stacking energy: -55.999
Base-Backbone interact. energy: -0.987
local terms energy: -74.130522
where:
bonds (distance) C4'-P energy: -14.723
bonds (distance) P-C4' energy: -17.197
flat angles C4'-P-C4' energy: -19.564
flat angles P-C4'-P energy: -13.169
tors. eta vs tors. theta energy: -9.478
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: 7, replica: 1
=====================================
Write number: 44
Temperature: 1.285714
Total energy: -197.670718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.670718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.462303 (E_RNA)
where:
Base-Base interactions energy: -133.051
where: short stacking energy: -44.618
Base-Backbone interact. energy: -0.452
local terms energy: -69.958941
where:
bonds (distance) C4'-P energy: -17.641
bonds (distance) P-C4' energy: -14.875
flat angles C4'-P-C4' energy: -19.393
flat angles P-C4'-P energy: -12.641
tors. eta vs tors. theta energy: -5.409
Dist. restrs. and SS energy: 5.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -197.978380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.978380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.779470 (E_RNA)
where:
Base-Base interactions energy: -129.630
where: short stacking energy: -63.058
Base-Backbone interact. energy: 3.000
local terms energy: -82.148744
where:
bonds (distance) C4'-P energy: -13.592
bonds (distance) P-C4' energy: -13.674
flat angles C4'-P-C4' energy: -21.323
flat angles P-C4'-P energy: -15.534
tors. eta vs tors. theta energy: -18.026
Dist. restrs. and SS energy: 10.801 (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: 45
Temperature: 0.900000
Total energy: -317.545674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.545674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.664173 (E_RNA)
where:
Base-Base interactions energy: -224.467
where: short stacking energy: -85.959
Base-Backbone interact. energy: -0.416
local terms energy: -92.781328
where:
bonds (distance) C4'-P energy: -18.308
bonds (distance) P-C4' energy: -20.320
flat angles C4'-P-C4' energy: -18.380
flat angles P-C4'-P energy: -13.065
tors. eta vs tors. theta energy: -22.709
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: 2
=====================================
Write number: 45
Temperature: 0.964286
Total energy: -301.527626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.527626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.755672 (E_RNA)
where:
Base-Base interactions energy: -216.972
where: short stacking energy: -91.433
Base-Backbone interact. energy: 0.172
local terms energy: -84.956067
where:
bonds (distance) C4'-P energy: -19.012
bonds (distance) P-C4' energy: -17.319
flat angles C4'-P-C4' energy: -16.816
flat angles P-C4'-P energy: -11.621
tors. eta vs tors. theta energy: -20.188
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: 6
=====================================
Write number: 45
Temperature: 1.028571
Total energy: -282.906113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.906113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.710976 (E_RNA)
where:
Base-Base interactions energy: -209.933
where: short stacking energy: -84.167
Base-Backbone interact. energy: -1.495
local terms energy: -79.283510
where:
bonds (distance) C4'-P energy: -14.051
bonds (distance) P-C4' energy: -14.935
flat angles C4'-P-C4' energy: -14.004
flat angles P-C4'-P energy: -14.806
tors. eta vs tors. theta energy: -21.488
Dist. restrs. and SS energy: 7.805 (S_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: 45
Temperature: 1.092857
Total energy: -259.320639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.320639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.724315 (E_RNA)
where:
Base-Base interactions energy: -178.307
where: short stacking energy: -66.134
Base-Backbone interact. energy: -1.217
local terms energy: -80.200292
where:
bonds (distance) C4'-P energy: -21.176
bonds (distance) P-C4' energy: -14.358
flat angles C4'-P-C4' energy: -15.001
flat angles P-C4'-P energy: -11.166
tors. eta vs tors. theta energy: -18.499
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 45
Temperature: 1.157143
Total energy: -252.253988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.253988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.701019 (E_RNA)
where:
Base-Base interactions energy: -169.711
where: short stacking energy: -67.326
Base-Backbone interact. energy: -1.157
local terms energy: -86.833301
where:
bonds (distance) C4'-P energy: -20.080
bonds (distance) P-C4' energy: -19.796
flat angles C4'-P-C4' energy: -17.683
flat angles P-C4'-P energy: -12.696
tors. eta vs tors. theta energy: -16.578
Dist. restrs. and SS energy: 5.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 45
Temperature: 1.221429
Total energy: -167.415025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.415025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.973932 (E_RNA)
where:
Base-Base interactions energy: -108.918
where: short stacking energy: -47.912
Base-Backbone interact. energy: 4.806
local terms energy: -69.861895
where:
bonds (distance) C4'-P energy: -18.519
bonds (distance) P-C4' energy: -15.399
flat angles C4'-P-C4' energy: -21.351
flat angles P-C4'-P energy: -9.811
tors. eta vs tors. theta energy: -4.782
Dist. restrs. and SS energy: 6.559 (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: 45
Temperature: 1.285714
Total energy: -211.943476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.943476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.964742 (E_RNA)
where:
Base-Base interactions energy: -144.339
where: short stacking energy: -59.750
Base-Backbone interact. energy: -0.254
local terms energy: -70.371952
where:
bonds (distance) C4'-P energy: -16.791
bonds (distance) P-C4' energy: -16.591
flat angles C4'-P-C4' energy: -17.222
flat angles P-C4'-P energy: -7.010
tors. eta vs tors. theta energy: -12.758
Dist. restrs. and SS energy: 3.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -224.184568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.184568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.873641 (E_RNA)
where:
Base-Base interactions energy: -154.711
where: short stacking energy: -56.944
Base-Backbone interact. energy: 0.617
local terms energy: -70.780011
where:
bonds (distance) C4'-P energy: -21.913
bonds (distance) P-C4' energy: -13.530
flat angles C4'-P-C4' energy: -15.330
flat angles P-C4'-P energy: -7.802
tors. eta vs tors. theta energy: -12.205
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -332.487151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.487151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.546759 (E_RNA)
where:
Base-Base interactions energy: -234.824
where: short stacking energy: -90.141
Base-Backbone interact. energy: -0.577
local terms energy: -97.145571
where:
bonds (distance) C4'-P energy: -20.767
bonds (distance) P-C4' energy: -19.493
flat angles C4'-P-C4' energy: -19.898
flat angles P-C4'-P energy: -14.775
tors. eta vs tors. theta energy: -22.212
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: 46
Temperature: 0.964286
Total energy: -299.009628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.009628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.313252 (E_RNA)
where:
Base-Base interactions energy: -208.596
where: short stacking energy: -87.549
Base-Backbone interact. energy: -0.157
local terms energy: -90.559702
where:
bonds (distance) C4'-P energy: -17.977
bonds (distance) P-C4' energy: -22.613
flat angles C4'-P-C4' energy: -18.956
flat angles P-C4'-P energy: -10.841
tors. eta vs tors. theta energy: -20.173
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: 3, replica: 5
=====================================
Write number: 46
Temperature: 1.028571
Total energy: -286.601157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.601157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.802956 (E_RNA)
where:
Base-Base interactions energy: -197.800
where: short stacking energy: -74.670
Base-Backbone interact. energy: -1.312
local terms energy: -87.690613
where:
bonds (distance) C4'-P energy: -16.682
bonds (distance) P-C4' energy: -20.282
flat angles C4'-P-C4' energy: -14.916
flat angles P-C4'-P energy: -15.382
tors. eta vs tors. theta energy: -20.429
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 46
Temperature: 1.092857
Total energy: -270.797473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.797473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.412843 (E_RNA)
where:
Base-Base interactions energy: -210.328
where: short stacking energy: -79.409
Base-Backbone interact. energy: -0.743
local terms energy: -63.342162
where:
bonds (distance) C4'-P energy: -10.947
bonds (distance) P-C4' energy: -16.366
flat angles C4'-P-C4' energy: -13.351
flat angles P-C4'-P energy: -4.094
tors. eta vs tors. theta energy: -18.584
Dist. restrs. and SS energy: 3.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 46
Temperature: 1.157143
Total energy: -263.257835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.257835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.371356 (E_RNA)
where:
Base-Base interactions energy: -185.288
where: short stacking energy: -73.335
Base-Backbone interact. energy: -0.291
local terms energy: -79.792303
where:
bonds (distance) C4'-P energy: -17.692
bonds (distance) P-C4' energy: -21.428
flat angles C4'-P-C4' energy: -16.065
flat angles P-C4'-P energy: -10.223
tors. eta vs tors. theta energy: -14.385
Dist. restrs. and SS energy: 2.114 (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: 1
=====================================
Write number: 46
Temperature: 1.221429
Total energy: -198.414106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.414106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.271402 (E_RNA)
where:
Base-Base interactions energy: -140.474
where: short stacking energy: -48.182
Base-Backbone interact. energy: 1.035
local terms energy: -63.832953
where:
bonds (distance) C4'-P energy: -17.500
bonds (distance) P-C4' energy: -15.409
flat angles C4'-P-C4' energy: -16.900
flat angles P-C4'-P energy: -10.115
tors. eta vs tors. theta energy: -3.908
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: 7, replica: 7
=====================================
Write number: 46
Temperature: 1.285714
Total energy: -207.203528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.203528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.021633 (E_RNA)
where:
Base-Base interactions energy: -141.803
where: short stacking energy: -52.985
Base-Backbone interact. energy: -1.027
local terms energy: -66.190972
where:
bonds (distance) C4'-P energy: -16.725
bonds (distance) P-C4' energy: -16.642
flat angles C4'-P-C4' energy: -11.925
flat angles P-C4'-P energy: -13.248
tors. eta vs tors. theta energy: -7.650
Dist. restrs. and SS energy: 1.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -196.356140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.356140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.446759 (E_RNA)
where:
Base-Base interactions energy: -131.866
where: short stacking energy: -45.758
Base-Backbone interact. energy: -0.425
local terms energy: -65.155510
where:
bonds (distance) C4'-P energy: -16.094
bonds (distance) P-C4' energy: -14.548
flat angles C4'-P-C4' energy: -15.808
flat angles P-C4'-P energy: -10.199
tors. eta vs tors. theta energy: -8.506
Dist. restrs. and SS energy: 1.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -324.758003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.758003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.049932 (E_RNA)
where:
Base-Base interactions energy: -233.440
where: short stacking energy: -89.454
Base-Backbone interact. energy: -0.416
local terms energy: -91.193703
where:
bonds (distance) C4'-P energy: -19.616
bonds (distance) P-C4' energy: -16.025
flat angles C4'-P-C4' energy: -20.227
flat angles P-C4'-P energy: -13.931
tors. eta vs tors. theta energy: -21.394
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 47
Temperature: 0.964286
Total energy: -290.078960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.078960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.370816 (E_RNA)
where:
Base-Base interactions energy: -202.539
where: short stacking energy: -81.227
Base-Backbone interact. energy: -0.768
local terms energy: -87.063445
where:
bonds (distance) C4'-P energy: -20.243
bonds (distance) P-C4' energy: -21.284
flat angles C4'-P-C4' energy: -17.797
flat angles P-C4'-P energy: -9.137
tors. eta vs tors. theta energy: -18.603
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: 47
Temperature: 1.028571
Total energy: -300.383844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.383844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.900363 (E_RNA)
where:
Base-Base interactions energy: -200.256
where: short stacking energy: -86.243
Base-Backbone interact. energy: -0.648
local terms energy: -99.996752
where:
bonds (distance) C4'-P energy: -20.000
bonds (distance) P-C4' energy: -20.498
flat angles C4'-P-C4' energy: -17.388
flat angles P-C4'-P energy: -17.338
tors. eta vs tors. theta energy: -24.772
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 47
Temperature: 1.092857
Total energy: -273.677384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.677384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.989100 (E_RNA)
where:
Base-Base interactions energy: -205.943
where: short stacking energy: -72.156
Base-Backbone interact. energy: 0.089
local terms energy: -68.135079
where:
bonds (distance) C4'-P energy: -17.194
bonds (distance) P-C4' energy: -14.460
flat angles C4'-P-C4' energy: -13.239
flat angles P-C4'-P energy: -12.071
tors. eta vs tors. theta energy: -11.170
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 47
Temperature: 1.157143
Total energy: -249.390067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.390067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.769912 (E_RNA)
where:
Base-Base interactions energy: -185.808
where: short stacking energy: -62.694
Base-Backbone interact. energy: -0.802
local terms energy: -66.160010
where:
bonds (distance) C4'-P energy: -15.799
bonds (distance) P-C4' energy: -13.405
flat angles C4'-P-C4' energy: -19.171
flat angles P-C4'-P energy: -5.341
tors. eta vs tors. theta energy: -12.444
Dist. restrs. and SS energy: 3.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 47
Temperature: 1.221429
Total energy: -228.043345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.043345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.539453 (E_RNA)
where:
Base-Base interactions energy: -156.301
where: short stacking energy: -55.521
Base-Backbone interact. energy: 0.391
local terms energy: -73.629686
where:
bonds (distance) C4'-P energy: -14.755
bonds (distance) P-C4' energy: -18.010
flat angles C4'-P-C4' energy: -19.575
flat angles P-C4'-P energy: -11.173
tors. eta vs tors. theta energy: -10.117
Dist. restrs. and SS energy: 1.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 47
Temperature: 1.285714
Total energy: -197.754789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.754789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.769352 (E_RNA)
where:
Base-Base interactions energy: -140.671
where: short stacking energy: -47.194
Base-Backbone interact. energy: -0.268
local terms energy: -59.830423
where:
bonds (distance) C4'-P energy: -11.191
bonds (distance) P-C4' energy: -16.675
flat angles C4'-P-C4' energy: -16.578
flat angles P-C4'-P energy: -8.477
tors. eta vs tors. theta energy: -6.911
Dist. restrs. and SS energy: 3.015 (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: 3
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -202.097533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.097533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.028511 (E_RNA)
where:
Base-Base interactions energy: -145.665
where: short stacking energy: -50.140
Base-Backbone interact. energy: -1.238
local terms energy: -60.125672
where:
bonds (distance) C4'-P energy: -16.967
bonds (distance) P-C4' energy: -15.359
flat angles C4'-P-C4' energy: -16.455
flat angles P-C4'-P energy: -4.116
tors. eta vs tors. theta energy: -7.229
Dist. restrs. and SS energy: 4.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -325.650619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.650619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.060993 (E_RNA)
where:
Base-Base interactions energy: -229.777
where: short stacking energy: -87.961
Base-Backbone interact. energy: -1.005
local terms energy: -95.278789
where:
bonds (distance) C4'-P energy: -21.310
bonds (distance) P-C4' energy: -19.465
flat angles C4'-P-C4' energy: -19.458
flat angles P-C4'-P energy: -14.163
tors. eta vs tors. theta energy: -20.884
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: 5
=====================================
Write number: 48
Temperature: 0.964286
Total energy: -289.511441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.511441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.050950 (E_RNA)
where:
Base-Base interactions energy: -202.106
where: short stacking energy: -80.264
Base-Backbone interact. energy: -0.360
local terms energy: -87.584468
where:
bonds (distance) C4'-P energy: -20.900
bonds (distance) P-C4' energy: -22.599
flat angles C4'-P-C4' energy: -14.325
flat angles P-C4'-P energy: -11.841
tors. eta vs tors. theta energy: -17.919
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 48
Temperature: 1.028571
Total energy: -292.983441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.983441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.129548 (E_RNA)
where:
Base-Base interactions energy: -204.896
where: short stacking energy: -83.058
Base-Backbone interact. energy: -0.291
local terms energy: -87.942776
where:
bonds (distance) C4'-P energy: -17.687
bonds (distance) P-C4' energy: -14.888
flat angles C4'-P-C4' energy: -16.920
flat angles P-C4'-P energy: -14.274
tors. eta vs tors. theta energy: -24.173
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: 48
Temperature: 1.092857
Total energy: -280.092328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.092328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.250961 (E_RNA)
where:
Base-Base interactions energy: -203.363
where: short stacking energy: -77.278
Base-Backbone interact. energy: -0.444
local terms energy: -76.443965
where:
bonds (distance) C4'-P energy: -15.096
bonds (distance) P-C4' energy: -18.428
flat angles C4'-P-C4' energy: -17.929
flat angles P-C4'-P energy: -10.020
tors. eta vs tors. theta energy: -14.971
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: 7
=====================================
Write number: 48
Temperature: 1.157143
Total energy: -239.863392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.863392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.704628 (E_RNA)
where:
Base-Base interactions energy: -174.872
where: short stacking energy: -61.731
Base-Backbone interact. energy: -1.307
local terms energy: -66.526101
where:
bonds (distance) C4'-P energy: -16.913
bonds (distance) P-C4' energy: -13.796
flat angles C4'-P-C4' energy: -16.241
flat angles P-C4'-P energy: -5.544
tors. eta vs tors. theta energy: -14.032
Dist. restrs. and SS energy: 2.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 48
Temperature: 1.221429
Total energy: -244.176751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.176751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.008828 (E_RNA)
where:
Base-Base interactions energy: -177.740
where: short stacking energy: -66.555
Base-Backbone interact. energy: -0.725
local terms energy: -69.544447
where:
bonds (distance) C4'-P energy: -12.740
bonds (distance) P-C4' energy: -18.544
flat angles C4'-P-C4' energy: -14.437
flat angles P-C4'-P energy: -7.958
tors. eta vs tors. theta energy: -15.865
Dist. restrs. and SS energy: 3.832 (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: 3
=====================================
Write number: 48
Temperature: 1.285714
Total energy: -218.021465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.021465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.015202 (E_RNA)
where:
Base-Base interactions energy: -146.456
where: short stacking energy: -55.143
Base-Backbone interact. energy: -0.043
local terms energy: -73.515767
where:
bonds (distance) C4'-P energy: -17.476
bonds (distance) P-C4' energy: -17.946
flat angles C4'-P-C4' energy: -12.726
flat angles P-C4'-P energy: -14.751
tors. eta vs tors. theta energy: -10.617
Dist. restrs. and SS energy: 1.994 (S_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: -205.229271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.229271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.571364 (E_RNA)
where:
Base-Base interactions energy: -144.066
where: short stacking energy: -52.771
Base-Backbone interact. energy: 0.079
local terms energy: -65.584639
where:
bonds (distance) C4'-P energy: -18.616
bonds (distance) P-C4' energy: -16.110
flat angles C4'-P-C4' energy: -12.952
flat angles P-C4'-P energy: -9.064
tors. eta vs tors. theta energy: -8.842
Dist. restrs. and SS energy: 4.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -320.874719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.874719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.875535 (E_RNA)
where:
Base-Base interactions energy: -231.705
where: short stacking energy: -88.390
Base-Backbone interact. energy: -0.803
local terms energy: -88.368149
where:
bonds (distance) C4'-P energy: -20.436
bonds (distance) P-C4' energy: -12.052
flat angles C4'-P-C4' energy: -15.379
flat angles P-C4'-P energy: -17.494
tors. eta vs tors. theta energy: -23.006
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: 49
Temperature: 0.964286
Total energy: -302.259046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.259046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.452421 (E_RNA)
where:
Base-Base interactions energy: -211.440
where: short stacking energy: -90.540
Base-Backbone interact. energy: -0.014
local terms energy: -90.998528
where:
bonds (distance) C4'-P energy: -17.612
bonds (distance) P-C4' energy: -22.670
flat angles C4'-P-C4' energy: -20.896
flat angles P-C4'-P energy: -10.705
tors. eta vs tors. theta energy: -19.116
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 49
Temperature: 1.028571
Total energy: -281.055490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.055490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.971679 (E_RNA)
where:
Base-Base interactions energy: -194.812
where: short stacking energy: -78.233
Base-Backbone interact. energy: -0.571
local terms energy: -86.588586
where:
bonds (distance) C4'-P energy: -19.956
bonds (distance) P-C4' energy: -20.499
flat angles C4'-P-C4' energy: -16.164
flat angles P-C4'-P energy: -11.371
tors. eta vs tors. theta energy: -18.599
Dist. restrs. and SS energy: 0.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 49
Temperature: 1.092857
Total energy: -281.463354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.463354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.769152 (E_RNA)
where:
Base-Base interactions energy: -199.939
where: short stacking energy: -76.690
Base-Backbone interact. energy: -0.949
local terms energy: -80.880475
where:
bonds (distance) C4'-P energy: -15.427
bonds (distance) P-C4' energy: -21.626
flat angles C4'-P-C4' energy: -17.689
flat angles P-C4'-P energy: -7.425
tors. eta vs tors. theta energy: -18.713
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 49
Temperature: 1.157143
Total energy: -266.569899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.569899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.606444 (E_RNA)
where:
Base-Base interactions energy: -187.883
where: short stacking energy: -66.810
Base-Backbone interact. energy: 1.190
local terms energy: -81.913060
where:
bonds (distance) C4'-P energy: -10.222
bonds (distance) P-C4' energy: -22.896
flat angles C4'-P-C4' energy: -17.461
flat angles P-C4'-P energy: -13.846
tors. eta vs tors. theta energy: -17.488
Dist. restrs. and SS energy: 2.037 (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: 3
=====================================
Write number: 49
Temperature: 1.221429
Total energy: -210.613206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.613206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.011887 (E_RNA)
where:
Base-Base interactions energy: -146.293
where: short stacking energy: -61.662
Base-Backbone interact. energy: -0.365
local terms energy: -67.354080
where:
bonds (distance) C4'-P energy: -15.410
bonds (distance) P-C4' energy: -16.166
flat angles C4'-P-C4' energy: -12.781
flat angles P-C4'-P energy: -8.115
tors. eta vs tors. theta energy: -14.882
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: 7, replica: 6
=====================================
Write number: 49
Temperature: 1.285714
Total energy: -233.959047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.959047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.278874 (E_RNA)
where:
Base-Base interactions energy: -168.933
where: short stacking energy: -59.697
Base-Backbone interact. energy: -1.024
local terms energy: -68.322063
where:
bonds (distance) C4'-P energy: -16.967
bonds (distance) P-C4' energy: -17.415
flat angles C4'-P-C4' energy: -16.162
flat angles P-C4'-P energy: -3.013
tors. eta vs tors. theta energy: -14.766
Dist. restrs. and SS energy: 4.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -210.542179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.542179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.564840 (E_RNA)
where:
Base-Base interactions energy: -153.874
where: short stacking energy: -47.771
Base-Backbone interact. energy: 3.062
local terms energy: -60.752465
where:
bonds (distance) C4'-P energy: -13.027
bonds (distance) P-C4' energy: -13.775
flat angles C4'-P-C4' energy: -17.766
flat angles P-C4'-P energy: -8.065
tors. eta vs tors. theta energy: -8.119
Dist. restrs. and SS energy: 1.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -317.534784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.534784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.543637 (E_RNA)
where:
Base-Base interactions energy: -231.322
where: short stacking energy: -86.781
Base-Backbone interact. energy: -0.658
local terms energy: -85.563004
where:
bonds (distance) C4'-P energy: -18.584
bonds (distance) P-C4' energy: -17.683
flat angles C4'-P-C4' energy: -20.051
flat angles P-C4'-P energy: -8.668
tors. eta vs tors. theta energy: -20.578
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 50
Temperature: 0.964286
Total energy: -313.676397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.676397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.768460 (E_RNA)
where:
Base-Base interactions energy: -214.427
where: short stacking energy: -93.143
Base-Backbone interact. energy: -0.385
local terms energy: -98.956907
where:
bonds (distance) C4'-P energy: -21.496
bonds (distance) P-C4' energy: -21.303
flat angles C4'-P-C4' energy: -21.628
flat angles P-C4'-P energy: -12.743
tors. eta vs tors. theta energy: -21.787
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: 4
=====================================
Write number: 50
Temperature: 1.028571
Total energy: -255.657182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.657182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.991904 (E_RNA)
where:
Base-Base interactions energy: -183.002
where: short stacking energy: -81.199
Base-Backbone interact. energy: -0.661
local terms energy: -75.329254
where:
bonds (distance) C4'-P energy: -16.930
bonds (distance) P-C4' energy: -16.743
flat angles C4'-P-C4' energy: -18.882
flat angles P-C4'-P energy: -6.186
tors. eta vs tors. theta energy: -16.588
Dist. restrs. and SS energy: 3.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 50
Temperature: 1.092857
Total energy: -266.269946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.269946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.195516 (E_RNA)
where:
Base-Base interactions energy: -179.859
where: short stacking energy: -64.755
Base-Backbone interact. energy: -1.353
local terms energy: -85.984152
where:
bonds (distance) C4'-P energy: -18.685
bonds (distance) P-C4' energy: -15.553
flat angles C4'-P-C4' energy: -21.832
flat angles P-C4'-P energy: -14.095
tors. eta vs tors. theta energy: -15.819
Dist. restrs. and SS energy: 0.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 50
Temperature: 1.157143
Total energy: -258.526438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.526438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.214014 (E_RNA)
where:
Base-Base interactions energy: -194.540
where: short stacking energy: -79.610
Base-Backbone interact. energy: -0.590
local terms energy: -65.084875
where:
bonds (distance) C4'-P energy: -5.889
bonds (distance) P-C4' energy: -15.358
flat angles C4'-P-C4' energy: -15.013
flat angles P-C4'-P energy: -3.882
tors. eta vs tors. theta energy: -24.942
Dist. restrs. and SS energy: 1.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 50
Temperature: 1.221429
Total energy: -251.394262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.394262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.999183 (E_RNA)
where:
Base-Base interactions energy: -177.905
where: short stacking energy: -60.307
Base-Backbone interact. energy: -0.413
local terms energy: -73.680328
where:
bonds (distance) C4'-P energy: -14.636
bonds (distance) P-C4' energy: -16.066
flat angles C4'-P-C4' energy: -20.394
flat angles P-C4'-P energy: -7.361
tors. eta vs tors. theta energy: -15.224
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 50
Temperature: 1.285714
Total energy: -227.767908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.767908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.154703 (E_RNA)
where:
Base-Base interactions energy: -152.848
where: short stacking energy: -50.804
Base-Backbone interact. energy: -2.116
local terms energy: -75.190922
where:
bonds (distance) C4'-P energy: -14.254
bonds (distance) P-C4' energy: -19.263
flat angles C4'-P-C4' energy: -20.839
flat angles P-C4'-P energy: -15.538
tors. eta vs tors. theta energy: -5.296
Dist. restrs. and SS energy: 2.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -219.729837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.729837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.230020 (E_RNA)
where:
Base-Base interactions energy: -163.767
where: short stacking energy: -66.269
Base-Backbone interact. energy: -0.314
local terms energy: -62.148546
where:
bonds (distance) C4'-P energy: -10.592
bonds (distance) P-C4' energy: -15.647
flat angles C4'-P-C4' energy: -15.568
flat angles P-C4'-P energy: -4.840
tors. eta vs tors. theta energy: -15.501
Dist. restrs. and SS energy: 6.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -323.190247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.190247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.252632 (E_RNA)
where:
Base-Base interactions energy: -232.035
where: short stacking energy: -85.043
Base-Backbone interact. energy: 0.675
local terms energy: -91.892062
where:
bonds (distance) C4'-P energy: -15.823
bonds (distance) P-C4' energy: -21.342
flat angles C4'-P-C4' energy: -21.093
flat angles P-C4'-P energy: -12.787
tors. eta vs tors. theta energy: -20.847
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 51
Temperature: 0.964286
Total energy: -268.440167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.440167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.017043 (E_RNA)
where:
Base-Base interactions energy: -193.871
where: short stacking energy: -72.155
Base-Backbone interact. energy: -0.805
local terms energy: -76.340697
where:
bonds (distance) C4'-P energy: -19.678
bonds (distance) P-C4' energy: -17.693
flat angles C4'-P-C4' energy: -20.742
flat angles P-C4'-P energy: -4.969
tors. eta vs tors. theta energy: -13.259
Dist. restrs. and SS energy: 2.577 (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: 2
=====================================
Write number: 51
Temperature: 1.028571
Total energy: -301.451463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.451463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.790943 (E_RNA)
where:
Base-Base interactions energy: -209.840
where: short stacking energy: -91.872
Base-Backbone interact. energy: 0.085
local terms energy: -92.035378
where:
bonds (distance) C4'-P energy: -15.794
bonds (distance) P-C4' energy: -18.106
flat angles C4'-P-C4' energy: -24.328
flat angles P-C4'-P energy: -12.520
tors. eta vs tors. theta energy: -21.287
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 51
Temperature: 1.092857
Total energy: -273.733452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.733452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.873835 (E_RNA)
where:
Base-Base interactions energy: -195.145
where: short stacking energy: -74.822
Base-Backbone interact. energy: -0.689
local terms energy: -79.039993
where:
bonds (distance) C4'-P energy: -17.769
bonds (distance) P-C4' energy: -21.070
flat angles C4'-P-C4' energy: -12.412
flat angles P-C4'-P energy: -4.319
tors. eta vs tors. theta energy: -23.469
Dist. restrs. and SS energy: 1.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 51
Temperature: 1.157143
Total energy: -251.573220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.573220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.977776 (E_RNA)
where:
Base-Base interactions energy: -181.674
where: short stacking energy: -73.961
Base-Backbone interact. energy: 0.582
local terms energy: -71.885754
where:
bonds (distance) C4'-P energy: -16.412
bonds (distance) P-C4' energy: -12.560
flat angles C4'-P-C4' energy: -13.506
flat angles P-C4'-P energy: -14.039
tors. eta vs tors. theta energy: -15.368
Dist. restrs. and SS energy: 1.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 51
Temperature: 1.221429
Total energy: -255.589103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.589103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.371726 (E_RNA)
where:
Base-Base interactions energy: -198.788
where: short stacking energy: -71.636
Base-Backbone interact. energy: -0.278
local terms energy: -57.305636
where:
bonds (distance) C4'-P energy: -19.422
bonds (distance) P-C4' energy: -15.833
flat angles C4'-P-C4' energy: -12.688
flat angles P-C4'-P energy: -1.228
tors. eta vs tors. theta energy: -8.134
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 51
Temperature: 1.285714
Total energy: -221.364322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.364322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.244274 (E_RNA)
where:
Base-Base interactions energy: -157.599
where: short stacking energy: -65.059
Base-Backbone interact. energy: 1.888
local terms energy: -66.533188
where:
bonds (distance) C4'-P energy: -12.750
bonds (distance) P-C4' energy: -15.546
flat angles C4'-P-C4' energy: -15.839
flat angles P-C4'-P energy: -11.857
tors. eta vs tors. theta energy: -10.541
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -189.035946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.035946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.098581 (E_RNA)
where:
Base-Base interactions energy: -132.305
where: short stacking energy: -55.932
Base-Backbone interact. energy: -0.183
local terms energy: -64.610229
where:
bonds (distance) C4'-P energy: -16.598
bonds (distance) P-C4' energy: -17.581
flat angles C4'-P-C4' energy: -12.769
flat angles P-C4'-P energy: -8.857
tors. eta vs tors. theta energy: -8.805
Dist. restrs. and SS energy: 8.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -314.177317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.177317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.486913 (E_RNA)
where:
Base-Base interactions energy: -223.624
where: short stacking energy: -85.369
Base-Backbone interact. energy: -0.503
local terms energy: -90.359621
where:
bonds (distance) C4'-P energy: -15.755
bonds (distance) P-C4' energy: -17.253
flat angles C4'-P-C4' energy: -20.502
flat angles P-C4'-P energy: -16.268
tors. eta vs tors. theta energy: -20.583
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: 4
=====================================
Write number: 52
Temperature: 0.964286
Total energy: -275.152764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.152764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.182794 (E_RNA)
where:
Base-Base interactions energy: -204.388
where: short stacking energy: -74.952
Base-Backbone interact. energy: -0.483
local terms energy: -70.311673
where:
bonds (distance) C4'-P energy: -17.041
bonds (distance) P-C4' energy: -21.841
flat angles C4'-P-C4' energy: -14.015
flat angles P-C4'-P energy: -2.941
tors. eta vs tors. theta energy: -14.473
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: 2
=====================================
Write number: 52
Temperature: 1.028571
Total energy: -294.837851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.837851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.903151 (E_RNA)
where:
Base-Base interactions energy: -208.546
where: short stacking energy: -85.238
Base-Backbone interact. energy: -0.059
local terms energy: -86.298259
where:
bonds (distance) C4'-P energy: -16.531
bonds (distance) P-C4' energy: -17.293
flat angles C4'-P-C4' energy: -16.395
flat angles P-C4'-P energy: -16.275
tors. eta vs tors. theta energy: -19.804
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: 52
Temperature: 1.092857
Total energy: -237.174160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.174160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.773457 (E_RNA)
where:
Base-Base interactions energy: -170.033
where: short stacking energy: -63.130
Base-Backbone interact. energy: -0.387
local terms energy: -70.354260
where:
bonds (distance) C4'-P energy: -14.835
bonds (distance) P-C4' energy: -17.521
flat angles C4'-P-C4' energy: -14.701
flat angles P-C4'-P energy: -8.446
tors. eta vs tors. theta energy: -14.851
Dist. restrs. and SS energy: 3.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 52
Temperature: 1.157143
Total energy: -248.530304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.530304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.451942 (E_RNA)
where:
Base-Base interactions energy: -174.002
where: short stacking energy: -60.927
Base-Backbone interact. energy: -0.300
local terms energy: -77.150226
where:
bonds (distance) C4'-P energy: -14.139
bonds (distance) P-C4' energy: -20.404
flat angles C4'-P-C4' energy: -19.067
flat angles P-C4'-P energy: -12.898
tors. eta vs tors. theta energy: -10.642
Dist. restrs. and SS energy: 2.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 52
Temperature: 1.221429
Total energy: -250.475040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.475040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.293329 (E_RNA)
where:
Base-Base interactions energy: -175.908
where: short stacking energy: -67.469
Base-Backbone interact. energy: -0.869
local terms energy: -75.516199
where:
bonds (distance) C4'-P energy: -13.971
bonds (distance) P-C4' energy: -19.400
flat angles C4'-P-C4' energy: -17.787
flat angles P-C4'-P energy: -11.709
tors. eta vs tors. theta energy: -12.650
Dist. restrs. and SS energy: 1.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 52
Temperature: 1.285714
Total energy: -234.032911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.032911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.309645 (E_RNA)
where:
Base-Base interactions energy: -171.165
where: short stacking energy: -56.595
Base-Backbone interact. energy: -0.349
local terms energy: -63.796197
where:
bonds (distance) C4'-P energy: -19.261
bonds (distance) P-C4' energy: -8.822
flat angles C4'-P-C4' energy: -10.269
flat angles P-C4'-P energy: -13.717
tors. eta vs tors. theta energy: -11.727
Dist. restrs. and SS energy: 1.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -203.945525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.945525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.181007 (E_RNA)
where:
Base-Base interactions energy: -142.810
where: short stacking energy: -60.698
Base-Backbone interact. energy: -1.068
local terms energy: -66.303017
where:
bonds (distance) C4'-P energy: -13.749
bonds (distance) P-C4' energy: -17.750
flat angles C4'-P-C4' energy: -16.426
flat angles P-C4'-P energy: -5.538
tors. eta vs tors. theta energy: -12.840
Dist. restrs. and SS energy: 6.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -321.679592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.679592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.836703 (E_RNA)
where:
Base-Base interactions energy: -227.227
where: short stacking energy: -93.062
Base-Backbone interact. energy: -0.692
local terms energy: -93.917816
where:
bonds (distance) C4'-P energy: -16.469
bonds (distance) P-C4' energy: -20.507
flat angles C4'-P-C4' energy: -18.912
flat angles P-C4'-P energy: -15.498
tors. eta vs tors. theta energy: -22.532
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 53
Temperature: 0.964286
Total energy: -292.826169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.826169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.260926 (E_RNA)
where:
Base-Base interactions energy: -214.244
where: short stacking energy: -71.579
Base-Backbone interact. energy: -0.645
local terms energy: -78.372444
where:
bonds (distance) C4'-P energy: -16.131
bonds (distance) P-C4' energy: -21.704
flat angles C4'-P-C4' energy: -15.156
flat angles P-C4'-P energy: -10.013
tors. eta vs tors. theta energy: -15.368
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 53
Temperature: 1.028571
Total energy: -283.323674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.323674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.402448 (E_RNA)
where:
Base-Base interactions energy: -199.260
where: short stacking energy: -79.830
Base-Backbone interact. energy: 0.900
local terms energy: -85.042340
where:
bonds (distance) C4'-P energy: -16.180
bonds (distance) P-C4' energy: -20.380
flat angles C4'-P-C4' energy: -16.560
flat angles P-C4'-P energy: -14.518
tors. eta vs tors. theta energy: -17.405
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: 3
=====================================
Write number: 53
Temperature: 1.092857
Total energy: -261.025442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.025442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.276601 (E_RNA)
where:
Base-Base interactions energy: -182.836
where: short stacking energy: -68.276
Base-Backbone interact. energy: -0.231
local terms energy: -82.210534
where:
bonds (distance) C4'-P energy: -19.431
bonds (distance) P-C4' energy: -16.439
flat angles C4'-P-C4' energy: -19.644
flat angles P-C4'-P energy: -13.743
tors. eta vs tors. theta energy: -12.954
Dist. restrs. and SS energy: 4.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 53
Temperature: 1.157143
Total energy: -231.660802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.660802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.731460 (E_RNA)
where:
Base-Base interactions energy: -160.203
where: short stacking energy: -69.399
Base-Backbone interact. energy: -0.444
local terms energy: -76.084215
where:
bonds (distance) C4'-P energy: -17.405
bonds (distance) P-C4' energy: -21.830
flat angles C4'-P-C4' energy: -12.636
flat angles P-C4'-P energy: -9.501
tors. eta vs tors. theta energy: -14.712
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: 6, replica: 1
=====================================
Write number: 53
Temperature: 1.221429
Total energy: -244.376035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.376035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.911682 (E_RNA)
where:
Base-Base interactions energy: -178.033
where: short stacking energy: -62.369
Base-Backbone interact. energy: 2.559
local terms energy: -69.437302
where:
bonds (distance) C4'-P energy: -22.596
bonds (distance) P-C4' energy: -17.051
flat angles C4'-P-C4' energy: -13.502
flat angles P-C4'-P energy: -6.569
tors. eta vs tors. theta energy: -9.720
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 53
Temperature: 1.285714
Total energy: -232.622545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.622545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.862336 (E_RNA)
where:
Base-Base interactions energy: -173.136
where: short stacking energy: -68.903
Base-Backbone interact. energy: -0.626
local terms energy: -59.099644
where:
bonds (distance) C4'-P energy: -16.144
bonds (distance) P-C4' energy: -15.022
flat angles C4'-P-C4' energy: -12.298
flat angles P-C4'-P energy: -5.377
tors. eta vs tors. theta energy: -10.259
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: 53
Temperature: 1.350000
Total energy: -212.739128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.739128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.558266 (E_RNA)
where:
Base-Base interactions energy: -147.872
where: short stacking energy: -52.087
Base-Backbone interact. energy: -1.799
local terms energy: -67.887467
where:
bonds (distance) C4'-P energy: -12.277
bonds (distance) P-C4' energy: -20.159
flat angles C4'-P-C4' energy: -16.388
flat angles P-C4'-P energy: -13.659
tors. eta vs tors. theta energy: -5.405
Dist. restrs. and SS energy: 4.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -322.469835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.469835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.605038 (E_RNA)
where:
Base-Base interactions energy: -227.528
where: short stacking energy: -88.195
Base-Backbone interact. energy: -0.653
local terms energy: -94.424552
where:
bonds (distance) C4'-P energy: -19.769
bonds (distance) P-C4' energy: -14.024
flat angles C4'-P-C4' energy: -20.622
flat angles P-C4'-P energy: -17.409
tors. eta vs tors. theta energy: -22.601
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: 2, replica: 4
=====================================
Write number: 54
Temperature: 0.964286
Total energy: -296.590213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.590213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.896072 (E_RNA)
where:
Base-Base interactions energy: -218.718
where: short stacking energy: -79.174
Base-Backbone interact. energy: -0.625
local terms energy: -77.552468
where:
bonds (distance) C4'-P energy: -18.681
bonds (distance) P-C4' energy: -14.258
flat angles C4'-P-C4' energy: -17.570
flat angles P-C4'-P energy: -9.109
tors. eta vs tors. theta energy: -17.934
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: 3, replica: 2
=====================================
Write number: 54
Temperature: 1.028571
Total energy: -292.691735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.691735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.696823 (E_RNA)
where:
Base-Base interactions energy: -205.645
where: short stacking energy: -85.112
Base-Backbone interact. energy: -0.206
local terms energy: -86.846183
where:
bonds (distance) C4'-P energy: -16.548
bonds (distance) P-C4' energy: -21.054
flat angles C4'-P-C4' energy: -17.005
flat angles P-C4'-P energy: -11.127
tors. eta vs tors. theta energy: -21.113
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: 54
Temperature: 1.092857
Total energy: -251.773357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.773357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.042728 (E_RNA)
where:
Base-Base interactions energy: -179.502
where: short stacking energy: -74.922
Base-Backbone interact. energy: -0.035
local terms energy: -77.505024
where:
bonds (distance) C4'-P energy: -16.753
bonds (distance) P-C4' energy: -22.384
flat angles C4'-P-C4' energy: -16.688
flat angles P-C4'-P energy: -6.448
tors. eta vs tors. theta energy: -15.232
Dist. restrs. and SS energy: 5.269 (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: 1
=====================================
Write number: 54
Temperature: 1.157143
Total energy: -257.267203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.267203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.553773 (E_RNA)
where:
Base-Base interactions energy: -185.695
where: short stacking energy: -65.313
Base-Backbone interact. energy: 1.518
local terms energy: -73.376510
where:
bonds (distance) C4'-P energy: -16.884
bonds (distance) P-C4' energy: -15.557
flat angles C4'-P-C4' energy: -16.594
flat angles P-C4'-P energy: -9.504
tors. eta vs tors. theta energy: -14.838
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 54
Temperature: 1.221429
Total energy: -227.810481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.810481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.319609 (E_RNA)
where:
Base-Base interactions energy: -149.431
where: short stacking energy: -65.810
Base-Backbone interact. energy: -0.665
local terms energy: -79.223663
where:
bonds (distance) C4'-P energy: -14.993
bonds (distance) P-C4' energy: -17.609
flat angles C4'-P-C4' energy: -18.052
flat angles P-C4'-P energy: -11.108
tors. eta vs tors. theta energy: -17.462
Dist. restrs. and SS energy: 1.509 (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: 54
Temperature: 1.285714
Total energy: -225.898695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.898695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.875559 (E_RNA)
where:
Base-Base interactions energy: -168.465
where: short stacking energy: -63.459
Base-Backbone interact. energy: -1.303
local terms energy: -57.107533
where:
bonds (distance) C4'-P energy: -9.705
bonds (distance) P-C4' energy: -16.304
flat angles C4'-P-C4' energy: -13.062
flat angles P-C4'-P energy: -7.260
tors. eta vs tors. theta energy: -10.777
Dist. restrs. and SS energy: 0.977 (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: 6
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -200.084750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.084750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.800079 (E_RNA)
where:
Base-Base interactions energy: -153.267
where: short stacking energy: -52.954
Base-Backbone interact. energy: 0.516
local terms energy: -54.049012
where:
bonds (distance) C4'-P energy: -10.913
bonds (distance) P-C4' energy: -11.458
flat angles C4'-P-C4' energy: -16.878
flat angles P-C4'-P energy: -9.644
tors. eta vs tors. theta energy: -5.157
Dist. restrs. and SS energy: 6.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -319.414270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.414270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.588706 (E_RNA)
where:
Base-Base interactions energy: -232.735
where: short stacking energy: -92.796
Base-Backbone interact. energy: -0.772
local terms energy: -86.082287
where:
bonds (distance) C4'-P energy: -13.437
bonds (distance) P-C4' energy: -16.408
flat angles C4'-P-C4' energy: -18.018
flat angles P-C4'-P energy: -12.904
tors. eta vs tors. theta energy: -25.316
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 55
Temperature: 0.964286
Total energy: -283.101162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.101162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.711337 (E_RNA)
where:
Base-Base interactions energy: -195.932
where: short stacking energy: -79.822
Base-Backbone interact. energy: 0.883
local terms energy: -89.662125
where:
bonds (distance) C4'-P energy: -18.815
bonds (distance) P-C4' energy: -19.805
flat angles C4'-P-C4' energy: -21.081
flat angles P-C4'-P energy: -11.913
tors. eta vs tors. theta energy: -18.048
Dist. restrs. and SS energy: 1.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 55
Temperature: 1.028571
Total energy: -288.980070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.980070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.229033 (E_RNA)
where:
Base-Base interactions energy: -214.898
where: short stacking energy: -78.824
Base-Backbone interact. energy: 0.352
local terms energy: -74.682595
where:
bonds (distance) C4'-P energy: -19.951
bonds (distance) P-C4' energy: -15.376
flat angles C4'-P-C4' energy: -12.819
flat angles P-C4'-P energy: -8.207
tors. eta vs tors. theta energy: -18.330
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: 1
=====================================
Write number: 55
Temperature: 1.092857
Total energy: -253.775735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.775735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.283037 (E_RNA)
where:
Base-Base interactions energy: -171.453
where: short stacking energy: -71.704
Base-Backbone interact. energy: -1.052
local terms energy: -81.778167
where:
bonds (distance) C4'-P energy: -13.621
bonds (distance) P-C4' energy: -17.642
flat angles C4'-P-C4' energy: -21.323
flat angles P-C4'-P energy: -11.449
tors. eta vs tors. theta energy: -17.743
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: 5, replica: 3
=====================================
Write number: 55
Temperature: 1.157143
Total energy: -255.220938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.220938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.008663 (E_RNA)
where:
Base-Base interactions energy: -178.811
where: short stacking energy: -70.428
Base-Backbone interact. energy: 0.169
local terms energy: -79.367435
where:
bonds (distance) C4'-P energy: -11.221
bonds (distance) P-C4' energy: -19.045
flat angles C4'-P-C4' energy: -18.625
flat angles P-C4'-P energy: -11.675
tors. eta vs tors. theta energy: -18.801
Dist. restrs. and SS energy: 2.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 55
Temperature: 1.221429
Total energy: -255.680121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.680121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.171898 (E_RNA)
where:
Base-Base interactions energy: -187.534
where: short stacking energy: -67.183
Base-Backbone interact. energy: -1.090
local terms energy: -68.547843
where:
bonds (distance) C4'-P energy: -13.767
bonds (distance) P-C4' energy: -18.769
flat angles C4'-P-C4' energy: -13.719
flat angles P-C4'-P energy: -5.947
tors. eta vs tors. theta energy: -16.346
Dist. restrs. and SS energy: 1.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 55
Temperature: 1.285714
Total energy: -235.712501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.712501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.176079 (E_RNA)
where:
Base-Base interactions energy: -158.785
where: short stacking energy: -58.467
Base-Backbone interact. energy: -0.140
local terms energy: -77.251429
where:
bonds (distance) C4'-P energy: -16.677
bonds (distance) P-C4' energy: -11.109
flat angles C4'-P-C4' energy: -20.336
flat angles P-C4'-P energy: -11.612
tors. eta vs tors. theta energy: -17.518
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: 8, replica: 6
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -189.668225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.668225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.657090 (E_RNA)
where:
Base-Base interactions energy: -131.294
where: short stacking energy: -53.058
Base-Backbone interact. energy: -0.649
local terms energy: -60.713998
where:
bonds (distance) C4'-P energy: -17.174
bonds (distance) P-C4' energy: -16.252
flat angles C4'-P-C4' energy: -15.622
flat angles P-C4'-P energy: -2.121
tors. eta vs tors. theta energy: -9.545
Dist. restrs. and SS energy: 2.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -328.531056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.531056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.821730 (E_RNA)
where:
Base-Base interactions energy: -237.269
where: short stacking energy: -93.555
Base-Backbone interact. energy: -0.787
local terms energy: -90.765571
where:
bonds (distance) C4'-P energy: -14.225
bonds (distance) P-C4' energy: -20.816
flat angles C4'-P-C4' energy: -18.750
flat angles P-C4'-P energy: -14.894
tors. eta vs tors. theta energy: -22.081
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: 2, replica: 2
=====================================
Write number: 56
Temperature: 0.964286
Total energy: -299.617091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.617091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.915233 (E_RNA)
where:
Base-Base interactions energy: -213.457
where: short stacking energy: -98.053
Base-Backbone interact. energy: -0.194
local terms energy: -86.263871
where:
bonds (distance) C4'-P energy: -13.321
bonds (distance) P-C4' energy: -17.622
flat angles C4'-P-C4' energy: -18.950
flat angles P-C4'-P energy: -15.115
tors. eta vs tors. theta energy: -21.256
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: 4
=====================================
Write number: 56
Temperature: 1.028571
Total energy: -273.213504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.213504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.927727 (E_RNA)
where:
Base-Base interactions energy: -192.369
where: short stacking energy: -75.368
Base-Backbone interact. energy: -0.340
local terms energy: -83.218258
where:
bonds (distance) C4'-P energy: -17.009
bonds (distance) P-C4' energy: -20.224
flat angles C4'-P-C4' energy: -17.755
flat angles P-C4'-P energy: -13.248
tors. eta vs tors. theta energy: -14.982
Dist. restrs. and SS energy: 2.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 56
Temperature: 1.092857
Total energy: -261.511760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.511760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.778030 (E_RNA)
where:
Base-Base interactions energy: -181.355
where: short stacking energy: -69.869
Base-Backbone interact. energy: -0.722
local terms energy: -80.700634
where:
bonds (distance) C4'-P energy: -16.381
bonds (distance) P-C4' energy: -20.763
flat angles C4'-P-C4' energy: -15.816
flat angles P-C4'-P energy: -11.434
tors. eta vs tors. theta energy: -16.307
Dist. restrs. and SS energy: 1.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 56
Temperature: 1.157143
Total energy: -246.641586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.641586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.292804 (E_RNA)
where:
Base-Base interactions energy: -175.014
where: short stacking energy: -74.471
Base-Backbone interact. energy: -0.194
local terms energy: -77.084258
where:
bonds (distance) C4'-P energy: -22.416
bonds (distance) P-C4' energy: -12.991
flat angles C4'-P-C4' energy: -16.160
flat angles P-C4'-P energy: -10.237
tors. eta vs tors. theta energy: -15.280
Dist. restrs. and SS energy: 5.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 56
Temperature: 1.221429
Total energy: -245.516996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.516996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.083057 (E_RNA)
where:
Base-Base interactions energy: -186.254
where: short stacking energy: -72.158
Base-Backbone interact. energy: -0.830
local terms energy: -61.998565
where:
bonds (distance) C4'-P energy: -10.214
bonds (distance) P-C4' energy: -20.604
flat angles C4'-P-C4' energy: -13.813
flat angles P-C4'-P energy: -7.481
tors. eta vs tors. theta energy: -9.885
Dist. restrs. and SS energy: 3.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 56
Temperature: 1.285714
Total energy: -244.466076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.466076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.731866 (E_RNA)
where:
Base-Base interactions energy: -168.594
where: short stacking energy: -71.173
Base-Backbone interact. energy: -0.651
local terms energy: -76.487465
where:
bonds (distance) C4'-P energy: -11.730
bonds (distance) P-C4' energy: -16.216
flat angles C4'-P-C4' energy: -16.245
flat angles P-C4'-P energy: -12.177
tors. eta vs tors. theta energy: -20.121
Dist. restrs. and SS energy: 1.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -174.549085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.549085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.434642 (E_RNA)
where:
Base-Base interactions energy: -122.776
where: short stacking energy: -46.288
Base-Backbone interact. energy: -0.574
local terms energy: -60.084256
where:
bonds (distance) C4'-P energy: -13.970
bonds (distance) P-C4' energy: -17.514
flat angles C4'-P-C4' energy: -15.151
flat angles P-C4'-P energy: -8.334
tors. eta vs tors. theta energy: -5.115
Dist. restrs. and SS energy: 8.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -331.087824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.087824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.177972 (E_RNA)
where:
Base-Base interactions energy: -245.899
where: short stacking energy: -91.924
Base-Backbone interact. energy: -1.172
local terms energy: -84.106097
where:
bonds (distance) C4'-P energy: -18.883
bonds (distance) P-C4' energy: -17.638
flat angles C4'-P-C4' energy: -18.966
flat angles P-C4'-P energy: -6.646
tors. eta vs tors. theta energy: -21.973
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 57
Temperature: 0.964286
Total energy: -296.627112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.627112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.647809 (E_RNA)
where:
Base-Base interactions energy: -203.027
where: short stacking energy: -76.693
Base-Backbone interact. energy: 0.328
local terms energy: -93.948974
where:
bonds (distance) C4'-P energy: -19.189
bonds (distance) P-C4' energy: -20.548
flat angles C4'-P-C4' energy: -20.053
flat angles P-C4'-P energy: -15.236
tors. eta vs tors. theta energy: -18.924
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: 4
=====================================
Write number: 57
Temperature: 1.028571
Total energy: -273.683080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.683080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.994781 (E_RNA)
where:
Base-Base interactions energy: -200.797
where: short stacking energy: -80.480
Base-Backbone interact. energy: -0.645
local terms energy: -72.553460
where:
bonds (distance) C4'-P energy: -15.680
bonds (distance) P-C4' energy: -12.853
flat angles C4'-P-C4' energy: -17.361
flat angles P-C4'-P energy: -5.744
tors. eta vs tors. theta energy: -20.916
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: 1
=====================================
Write number: 57
Temperature: 1.092857
Total energy: -245.501693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.501693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.033569 (E_RNA)
where:
Base-Base interactions energy: -172.143
where: short stacking energy: -70.144
Base-Backbone interact. energy: 0.176
local terms energy: -74.066348
where:
bonds (distance) C4'-P energy: -16.433
bonds (distance) P-C4' energy: -15.170
flat angles C4'-P-C4' energy: -22.555
flat angles P-C4'-P energy: -8.550
tors. eta vs tors. theta energy: -11.358
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: 5, replica: 3
=====================================
Write number: 57
Temperature: 1.157143
Total energy: -233.749210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.749210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.617872 (E_RNA)
where:
Base-Base interactions energy: -169.312
where: short stacking energy: -70.767
Base-Backbone interact. energy: -0.105
local terms energy: -76.201345
where:
bonds (distance) C4'-P energy: -15.195
bonds (distance) P-C4' energy: -17.057
flat angles C4'-P-C4' energy: -20.257
flat angles P-C4'-P energy: -6.563
tors. eta vs tors. theta energy: -17.129
Dist. restrs. and SS energy: 11.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 57
Temperature: 1.221429
Total energy: -255.815993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.815993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.414888 (E_RNA)
where:
Base-Base interactions energy: -183.167
where: short stacking energy: -74.188
Base-Backbone interact. energy: -0.843
local terms energy: -73.404946
where:
bonds (distance) C4'-P energy: -18.325
bonds (distance) P-C4' energy: -18.023
flat angles C4'-P-C4' energy: -14.378
flat angles P-C4'-P energy: -9.519
tors. eta vs tors. theta energy: -13.160
Dist. restrs. and SS energy: 1.599 (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: 7
=====================================
Write number: 57
Temperature: 1.285714
Total energy: -220.045268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.045268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.983628 (E_RNA)
where:
Base-Base interactions energy: -150.919
where: short stacking energy: -66.096
Base-Backbone interact. energy: -0.558
local terms energy: -74.506791
where:
bonds (distance) C4'-P energy: -16.163
bonds (distance) P-C4' energy: -15.086
flat angles C4'-P-C4' energy: -16.257
flat angles P-C4'-P energy: -9.726
tors. eta vs tors. theta energy: -17.273
Dist. restrs. and SS energy: 5.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -176.055788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.055788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.637681 (E_RNA)
where:
Base-Base interactions energy: -133.911
where: short stacking energy: -54.621
Base-Backbone interact. energy: 5.897
local terms energy: -55.623542
where:
bonds (distance) C4'-P energy: -19.969
bonds (distance) P-C4' energy: -9.116
flat angles C4'-P-C4' energy: -16.745
flat angles P-C4'-P energy: -5.902
tors. eta vs tors. theta energy: -3.892
Dist. restrs. and SS energy: 7.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -323.214544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.214544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.244953 (E_RNA)
where:
Base-Base interactions energy: -239.346
where: short stacking energy: -89.249
Base-Backbone interact. energy: -0.446
local terms energy: -83.453190
where:
bonds (distance) C4'-P energy: -16.479
bonds (distance) P-C4' energy: -14.320
flat angles C4'-P-C4' energy: -17.944
flat angles P-C4'-P energy: -12.326
tors. eta vs tors. theta energy: -22.385
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: 58
Temperature: 0.964286
Total energy: -302.473071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.473071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.589940 (E_RNA)
where:
Base-Base interactions energy: -209.732
where: short stacking energy: -90.757
Base-Backbone interact. energy: 0.020
local terms energy: -92.878109
where:
bonds (distance) C4'-P energy: -20.303
bonds (distance) P-C4' energy: -20.639
flat angles C4'-P-C4' energy: -16.880
flat angles P-C4'-P energy: -14.662
tors. eta vs tors. theta energy: -20.393
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: 4
=====================================
Write number: 58
Temperature: 1.028571
Total energy: -287.917620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.917620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.246744 (E_RNA)
where:
Base-Base interactions energy: -214.343
where: short stacking energy: -85.166
Base-Backbone interact. energy: -0.827
local terms energy: -73.077351
where:
bonds (distance) C4'-P energy: -16.490
bonds (distance) P-C4' energy: -18.612
flat angles C4'-P-C4' energy: -9.756
flat angles P-C4'-P energy: -7.393
tors. eta vs tors. theta energy: -20.826
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 58
Temperature: 1.092857
Total energy: -237.745565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.745565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.097891 (E_RNA)
where:
Base-Base interactions energy: -166.273
where: short stacking energy: -49.828
Base-Backbone interact. energy: -1.871
local terms energy: -70.953741
where:
bonds (distance) C4'-P energy: -18.052
bonds (distance) P-C4' energy: -16.104
flat angles C4'-P-C4' energy: -20.096
flat angles P-C4'-P energy: -12.088
tors. eta vs tors. theta energy: -4.614
Dist. restrs. and SS energy: 1.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 58
Temperature: 1.157143
Total energy: -248.198768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.198768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.301332 (E_RNA)
where:
Base-Base interactions energy: -169.165
where: short stacking energy: -70.047
Base-Backbone interact. energy: 4.619
local terms energy: -86.755101
where:
bonds (distance) C4'-P energy: -18.108
bonds (distance) P-C4' energy: -19.237
flat angles C4'-P-C4' energy: -18.239
flat angles P-C4'-P energy: -16.585
tors. eta vs tors. theta energy: -14.586
Dist. restrs. and SS energy: 3.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 58
Temperature: 1.221429
Total energy: -233.479468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.479468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.220496 (E_RNA)
where:
Base-Base interactions energy: -169.979
where: short stacking energy: -71.808
Base-Backbone interact. energy: -0.056
local terms energy: -76.185744
where:
bonds (distance) C4'-P energy: -14.264
bonds (distance) P-C4' energy: -16.638
flat angles C4'-P-C4' energy: -23.452
flat angles P-C4'-P energy: -6.569
tors. eta vs tors. theta energy: -15.263
Dist. restrs. and SS energy: 12.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 58
Temperature: 1.285714
Total energy: -241.678712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.678712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.200300 (E_RNA)
where:
Base-Base interactions energy: -163.801
where: short stacking energy: -68.327
Base-Backbone interact. energy: -0.728
local terms energy: -79.671448
where:
bonds (distance) C4'-P energy: -13.278
bonds (distance) P-C4' energy: -20.394
flat angles C4'-P-C4' energy: -14.484
flat angles P-C4'-P energy: -14.592
tors. eta vs tors. theta energy: -16.923
Dist. restrs. and SS energy: 2.522 (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: 58
Temperature: 1.350000
Total energy: -183.127580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.127580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.492756 (E_RNA)
where:
Base-Base interactions energy: -130.287
where: short stacking energy: -51.478
Base-Backbone interact. energy: 0.214
local terms energy: -60.419985
where:
bonds (distance) C4'-P energy: -13.531
bonds (distance) P-C4' energy: -14.475
flat angles C4'-P-C4' energy: -15.644
flat angles P-C4'-P energy: -11.425
tors. eta vs tors. theta energy: -5.345
Dist. restrs. and SS energy: 7.365 (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: 59
Temperature: 0.900000
Total energy: -334.402430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.402430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.489536 (E_RNA)
where:
Base-Base interactions energy: -243.458
where: short stacking energy: -90.431
Base-Backbone interact. energy: -0.596
local terms energy: -90.435847
where:
bonds (distance) C4'-P energy: -20.302
bonds (distance) P-C4' energy: -19.796
flat angles C4'-P-C4' energy: -18.077
flat angles P-C4'-P energy: -11.638
tors. eta vs tors. theta energy: -20.623
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: 2
=====================================
Write number: 59
Temperature: 0.964286
Total energy: -296.234536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.234536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.252757 (E_RNA)
where:
Base-Base interactions energy: -205.379
where: short stacking energy: -83.295
Base-Backbone interact. energy: 0.979
local terms energy: -91.852833
where:
bonds (distance) C4'-P energy: -21.608
bonds (distance) P-C4' energy: -21.707
flat angles C4'-P-C4' energy: -15.362
flat angles P-C4'-P energy: -15.832
tors. eta vs tors. theta energy: -17.344
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: 59
Temperature: 1.028571
Total energy: -279.828711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.828711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.899096 (E_RNA)
where:
Base-Base interactions energy: -209.828
where: short stacking energy: -74.128
Base-Backbone interact. energy: -0.503
local terms energy: -69.567417
where:
bonds (distance) C4'-P energy: -19.518
bonds (distance) P-C4' energy: -13.600
flat angles C4'-P-C4' energy: -18.199
flat angles P-C4'-P energy: -4.246
tors. eta vs tors. theta energy: -14.005
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 59
Temperature: 1.092857
Total energy: -236.674305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.674305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.372730 (E_RNA)
where:
Base-Base interactions energy: -166.116
where: short stacking energy: -65.376
Base-Backbone interact. energy: -0.601
local terms energy: -73.656524
where:
bonds (distance) C4'-P energy: -13.013
bonds (distance) P-C4' energy: -16.319
flat angles C4'-P-C4' energy: -20.239
flat angles P-C4'-P energy: -12.155
tors. eta vs tors. theta energy: -11.931
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: 5, replica: 5
=====================================
Write number: 59
Temperature: 1.157143
Total energy: -251.098827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.098827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.487903 (E_RNA)
where:
Base-Base interactions energy: -177.024
where: short stacking energy: -63.689
Base-Backbone interact. energy: -1.006
local terms energy: -74.457972
where:
bonds (distance) C4'-P energy: -13.262
bonds (distance) P-C4' energy: -20.872
flat angles C4'-P-C4' energy: -16.023
flat angles P-C4'-P energy: -11.115
tors. eta vs tors. theta energy: -13.186
Dist. restrs. and SS energy: 1.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 59
Temperature: 1.221429
Total energy: -237.103089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.103089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.099503 (E_RNA)
where:
Base-Base interactions energy: -163.574
where: short stacking energy: -71.544
Base-Backbone interact. energy: -0.268
local terms energy: -83.257243
where:
bonds (distance) C4'-P energy: -23.209
bonds (distance) P-C4' energy: -20.544
flat angles C4'-P-C4' energy: -13.684
flat angles P-C4'-P energy: -12.356
tors. eta vs tors. theta energy: -13.464
Dist. restrs. and SS energy: 9.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 59
Temperature: 1.285714
Total energy: -218.340229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.340229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.913190 (E_RNA)
where:
Base-Base interactions energy: -151.116
where: short stacking energy: -60.546
Base-Backbone interact. energy: -0.251
local terms energy: -70.546347
where:
bonds (distance) C4'-P energy: -16.211
bonds (distance) P-C4' energy: -17.979
flat angles C4'-P-C4' energy: -18.968
flat angles P-C4'-P energy: -6.127
tors. eta vs tors. theta energy: -11.262
Dist. restrs. and SS energy: 3.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -205.998613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.998613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.238110 (E_RNA)
where:
Base-Base interactions energy: -141.653
where: short stacking energy: -50.678
Base-Backbone interact. energy: -0.450
local terms energy: -70.135117
where:
bonds (distance) C4'-P energy: -13.708
bonds (distance) P-C4' energy: -13.867
flat angles C4'-P-C4' energy: -17.287
flat angles P-C4'-P energy: -8.420
tors. eta vs tors. theta energy: -16.853
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: 8
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -340.812605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.812605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.839427 (E_RNA)
where:
Base-Base interactions energy: -242.605
where: short stacking energy: -91.552
Base-Backbone interact. energy: -0.450
local terms energy: -97.784944
where:
bonds (distance) C4'-P energy: -18.579
bonds (distance) P-C4' energy: -22.323
flat angles C4'-P-C4' energy: -18.893
flat angles P-C4'-P energy: -15.381
tors. eta vs tors. theta energy: -22.610
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: 60
Temperature: 0.964286
Total energy: -303.080190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.080190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.650933 (E_RNA)
where:
Base-Base interactions energy: -208.320
where: short stacking energy: -90.085
Base-Backbone interact. energy: -0.487
local terms energy: -94.843732
where:
bonds (distance) C4'-P energy: -21.174
bonds (distance) P-C4' energy: -17.808
flat angles C4'-P-C4' energy: -20.232
flat angles P-C4'-P energy: -11.983
tors. eta vs tors. theta energy: -23.647
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 60
Temperature: 1.028571
Total energy: -274.170712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.170712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.401236 (E_RNA)
where:
Base-Base interactions energy: -194.149
where: short stacking energy: -64.436
Base-Backbone interact. energy: -0.720
local terms energy: -79.531723
where:
bonds (distance) C4'-P energy: -14.723
bonds (distance) P-C4' energy: -23.240
flat angles C4'-P-C4' energy: -19.900
flat angles P-C4'-P energy: -8.420
tors. eta vs tors. theta energy: -13.249
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 60
Temperature: 1.092857
Total energy: -246.062737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.062737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.852587 (E_RNA)
where:
Base-Base interactions energy: -162.964
where: short stacking energy: -60.792
Base-Backbone interact. energy: -0.306
local terms energy: -83.582553
where:
bonds (distance) C4'-P energy: -19.412
bonds (distance) P-C4' energy: -18.486
flat angles C4'-P-C4' energy: -21.044
flat angles P-C4'-P energy: -15.221
tors. eta vs tors. theta energy: -9.418
Dist. restrs. and SS energy: 0.790 (S_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: -255.404279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.404279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.650325 (E_RNA)
where:
Base-Base interactions energy: -186.091
where: short stacking energy: -71.442
Base-Backbone interact. energy: 3.623
local terms energy: -76.182005
where:
bonds (distance) C4'-P energy: -15.662
bonds (distance) P-C4' energy: -16.511
flat angles C4'-P-C4' energy: -14.930
flat angles P-C4'-P energy: -15.896
tors. eta vs tors. theta energy: -13.182
Dist. restrs. and SS energy: 3.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 60
Temperature: 1.221429
Total energy: -238.089553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.089553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.320821 (E_RNA)
where:
Base-Base interactions energy: -176.894
where: short stacking energy: -70.589
Base-Backbone interact. energy: -0.241
local terms energy: -65.185684
where:
bonds (distance) C4'-P energy: -19.985
bonds (distance) P-C4' energy: -15.220
flat angles C4'-P-C4' energy: -17.319
flat angles P-C4'-P energy: -1.881
tors. eta vs tors. theta energy: -10.782
Dist. restrs. and SS energy: 4.231 (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: 6
=====================================
Write number: 60
Temperature: 1.285714
Total energy: -187.304609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.304609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.409571 (E_RNA)
where:
Base-Base interactions energy: -135.222
where: short stacking energy: -45.991
Base-Backbone interact. energy: -0.796
local terms energy: -57.391818
where:
bonds (distance) C4'-P energy: -6.482
bonds (distance) P-C4' energy: -16.154
flat angles C4'-P-C4' energy: -14.438
flat angles P-C4'-P energy: -14.033
tors. eta vs tors. theta energy: -6.285
Dist. restrs. and SS energy: 6.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -207.857817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.857817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.013566 (E_RNA)
where:
Base-Base interactions energy: -142.124
where: short stacking energy: -54.521
Base-Backbone interact. energy: 1.873
local terms energy: -68.761674
where:
bonds (distance) C4'-P energy: -17.347
bonds (distance) P-C4' energy: -12.997
flat angles C4'-P-C4' energy: -16.520
flat angles P-C4'-P energy: -13.372
tors. eta vs tors. theta energy: -8.525
Dist. restrs. and SS energy: 1.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -333.583289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.583289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.594179 (E_RNA)
where:
Base-Base interactions energy: -238.461
where: short stacking energy: -94.482
Base-Backbone interact. energy: -0.252
local terms energy: -94.880299
where:
bonds (distance) C4'-P energy: -18.110
bonds (distance) P-C4' energy: -18.281
flat angles C4'-P-C4' energy: -23.636
flat angles P-C4'-P energy: -13.964
tors. eta vs tors. theta energy: -20.891
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: 61
Temperature: 0.964286
Total energy: -304.785245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.785245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.921284 (E_RNA)
where:
Base-Base interactions energy: -213.327
where: short stacking energy: -85.866
Base-Backbone interact. energy: 1.165
local terms energy: -92.758382
where:
bonds (distance) C4'-P energy: -21.599
bonds (distance) P-C4' energy: -19.712
flat angles C4'-P-C4' energy: -19.030
flat angles P-C4'-P energy: -10.439
tors. eta vs tors. theta energy: -21.978
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 61
Temperature: 1.028571
Total energy: -295.441345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.441345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.549958 (E_RNA)
where:
Base-Base interactions energy: -218.732
where: short stacking energy: -86.578
Base-Backbone interact. energy: -0.597
local terms energy: -76.220261
where:
bonds (distance) C4'-P energy: -14.591
bonds (distance) P-C4' energy: -22.309
flat angles C4'-P-C4' energy: -16.291
flat angles P-C4'-P energy: -6.849
tors. eta vs tors. theta energy: -16.181
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 61
Temperature: 1.092857
Total energy: -271.235518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.235518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.705742 (E_RNA)
where:
Base-Base interactions energy: -189.206
where: short stacking energy: -68.661
Base-Backbone interact. energy: -1.194
local terms energy: -81.306086
where:
bonds (distance) C4'-P energy: -19.816
bonds (distance) P-C4' energy: -17.471
flat angles C4'-P-C4' energy: -15.622
flat angles P-C4'-P energy: -15.708
tors. eta vs tors. theta energy: -12.690
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: 5, replica: 1
=====================================
Write number: 61
Temperature: 1.157143
Total energy: -226.563102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.563102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.064468 (E_RNA)
where:
Base-Base interactions energy: -151.812
where: short stacking energy: -58.770
Base-Backbone interact. energy: -1.926
local terms energy: -75.326114
where:
bonds (distance) C4'-P energy: -20.982
bonds (distance) P-C4' energy: -15.395
flat angles C4'-P-C4' energy: -15.873
flat angles P-C4'-P energy: -13.810
tors. eta vs tors. theta energy: -9.266
Dist. restrs. and SS energy: 2.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 61
Temperature: 1.221429
Total energy: -232.987082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.987082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.836267 (E_RNA)
where:
Base-Base interactions energy: -163.921
where: short stacking energy: -68.833
Base-Backbone interact. energy: -0.231
local terms energy: -74.684399
where:
bonds (distance) C4'-P energy: -19.070
bonds (distance) P-C4' energy: -17.457
flat angles C4'-P-C4' energy: -21.930
flat angles P-C4'-P energy: -5.430
tors. eta vs tors. theta energy: -10.798
Dist. restrs. and SS energy: 5.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 61
Temperature: 1.285714
Total energy: -184.547656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.547656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.618979 (E_RNA)
where:
Base-Base interactions energy: -124.621
where: short stacking energy: -43.693
Base-Backbone interact. energy: 0.130
local terms energy: -67.127755
where:
bonds (distance) C4'-P energy: -17.567
bonds (distance) P-C4' energy: -16.654
flat angles C4'-P-C4' energy: -12.992
flat angles P-C4'-P energy: -12.109
tors. eta vs tors. theta energy: -7.806
Dist. restrs. and SS energy: 7.071 (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: 7
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -204.478528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.478528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.320294 (E_RNA)
where:
Base-Base interactions energy: -141.008
where: short stacking energy: -53.753
Base-Backbone interact. energy: -1.442
local terms energy: -66.870371
where:
bonds (distance) C4'-P energy: -9.925
bonds (distance) P-C4' energy: -20.894
flat angles C4'-P-C4' energy: -17.611
flat angles P-C4'-P energy: -8.614
tors. eta vs tors. theta energy: -9.827
Dist. restrs. and SS energy: 4.842 (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: 8
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -335.910049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.910049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.308441 (E_RNA)
where:
Base-Base interactions energy: -244.105
where: short stacking energy: -92.331
Base-Backbone interact. energy: -0.252
local terms energy: -91.951971
where:
bonds (distance) C4'-P energy: -19.008
bonds (distance) P-C4' energy: -20.082
flat angles C4'-P-C4' energy: -18.171
flat angles P-C4'-P energy: -13.312
tors. eta vs tors. theta energy: -21.378
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: 2, replica: 2
=====================================
Write number: 62
Temperature: 0.964286
Total energy: -315.235561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.235561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.259273 (E_RNA)
where:
Base-Base interactions energy: -224.613
where: short stacking energy: -91.390
Base-Backbone interact. energy: 0.906
local terms energy: -91.551849
where:
bonds (distance) C4'-P energy: -17.270
bonds (distance) P-C4' energy: -20.383
flat angles C4'-P-C4' energy: -18.398
flat angles P-C4'-P energy: -11.834
tors. eta vs tors. theta energy: -23.667
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 62
Temperature: 1.028571
Total energy: -280.816860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.816860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.201319 (E_RNA)
where:
Base-Base interactions energy: -212.409
where: short stacking energy: -75.392
Base-Backbone interact. energy: 1.794
local terms energy: -70.585883
where:
bonds (distance) C4'-P energy: -16.024
bonds (distance) P-C4' energy: -12.222
flat angles C4'-P-C4' energy: -19.453
flat angles P-C4'-P energy: -7.426
tors. eta vs tors. theta energy: -15.462
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: 4, replica: 5
=====================================
Write number: 62
Temperature: 1.092857
Total energy: -269.334546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.334546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.999471 (E_RNA)
where:
Base-Base interactions energy: -197.882
where: short stacking energy: -68.517
Base-Backbone interact. energy: -0.414
local terms energy: -71.702825
where:
bonds (distance) C4'-P energy: -12.911
bonds (distance) P-C4' energy: -18.367
flat angles C4'-P-C4' energy: -18.505
flat angles P-C4'-P energy: -8.863
tors. eta vs tors. theta energy: -13.057
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 62
Temperature: 1.157143
Total energy: -261.374458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.374458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.657639 (E_RNA)
where:
Base-Base interactions energy: -203.722
where: short stacking energy: -78.293
Base-Backbone interact. energy: -0.933
local terms energy: -64.002114
where:
bonds (distance) C4'-P energy: -15.381
bonds (distance) P-C4' energy: -11.781
flat angles C4'-P-C4' energy: -14.835
flat angles P-C4'-P energy: -7.002
tors. eta vs tors. theta energy: -15.003
Dist. restrs. and SS energy: 7.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 62
Temperature: 1.221429
Total energy: -233.308915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.308915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.787660 (E_RNA)
where:
Base-Base interactions energy: -161.707
where: short stacking energy: -53.031
Base-Backbone interact. energy: 0.042
local terms energy: -73.123017
where:
bonds (distance) C4'-P energy: -13.701
bonds (distance) P-C4' energy: -20.628
flat angles C4'-P-C4' energy: -18.267
flat angles P-C4'-P energy: -11.416
tors. eta vs tors. theta energy: -9.111
Dist. restrs. and SS energy: 1.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 62
Temperature: 1.285714
Total energy: -209.057142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.057142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.424316 (E_RNA)
where:
Base-Base interactions energy: -147.423
where: short stacking energy: -60.126
Base-Backbone interact. energy: -3.281
local terms energy: -62.721147
where:
bonds (distance) C4'-P energy: -10.457
bonds (distance) P-C4' energy: -17.012
flat angles C4'-P-C4' energy: -16.773
flat angles P-C4'-P energy: -11.401
tors. eta vs tors. theta energy: -7.078
Dist. restrs. and SS energy: 4.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -180.891672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.891672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.671788 (E_RNA)
where:
Base-Base interactions energy: -127.437
where: short stacking energy: -48.278
Base-Backbone interact. energy: -0.366
local terms energy: -60.868365
where:
bonds (distance) C4'-P energy: -17.501
bonds (distance) P-C4' energy: -16.062
flat angles C4'-P-C4' energy: -14.279
flat angles P-C4'-P energy: -6.436
tors. eta vs tors. theta energy: -6.591
Dist. restrs. and SS energy: 7.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -337.472836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.472836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.562971 (E_RNA)
where:
Base-Base interactions energy: -241.367
where: short stacking energy: -99.818
Base-Backbone interact. energy: -0.250
local terms energy: -95.946009
where:
bonds (distance) C4'-P energy: -22.341
bonds (distance) P-C4' energy: -19.107
flat angles C4'-P-C4' energy: -20.627
flat angles P-C4'-P energy: -12.800
tors. eta vs tors. theta energy: -21.071
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 63
Temperature: 0.964286
Total energy: -303.954349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.954349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.984783 (E_RNA)
where:
Base-Base interactions energy: -205.552
where: short stacking energy: -93.028
Base-Backbone interact. energy: 0.561
local terms energy: -98.992915
where:
bonds (distance) C4'-P energy: -21.289
bonds (distance) P-C4' energy: -14.993
flat angles C4'-P-C4' energy: -22.224
flat angles P-C4'-P energy: -14.367
tors. eta vs tors. theta energy: -26.121
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 63
Temperature: 1.028571
Total energy: -304.917300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.917300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.194872 (E_RNA)
where:
Base-Base interactions energy: -219.896
where: short stacking energy: -85.901
Base-Backbone interact. energy: -0.333
local terms energy: -84.965806
where:
bonds (distance) C4'-P energy: -17.294
bonds (distance) P-C4' energy: -16.860
flat angles C4'-P-C4' energy: -21.208
flat angles P-C4'-P energy: -11.663
tors. eta vs tors. theta energy: -17.942
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 63
Temperature: 1.092857
Total energy: -276.551206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.551206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.621872 (E_RNA)
where:
Base-Base interactions energy: -195.141
where: short stacking energy: -83.655
Base-Backbone interact. energy: -0.169
local terms energy: -85.311593
where:
bonds (distance) C4'-P energy: -19.083
bonds (distance) P-C4' energy: -19.037
flat angles C4'-P-C4' energy: -17.528
flat angles P-C4'-P energy: -8.879
tors. eta vs tors. theta energy: -20.784
Dist. restrs. and SS energy: 4.071 (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: 5
=====================================
Write number: 63
Temperature: 1.157143
Total energy: -257.103985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.103985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.263079 (E_RNA)
where:
Base-Base interactions energy: -188.852
where: short stacking energy: -65.013
Base-Backbone interact. energy: -2.035
local terms energy: -69.375865
where:
bonds (distance) C4'-P energy: -14.413
bonds (distance) P-C4' energy: -18.456
flat angles C4'-P-C4' energy: -13.819
flat angles P-C4'-P energy: -9.991
tors. eta vs tors. theta energy: -12.698
Dist. restrs. and SS energy: 3.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 63
Temperature: 1.221429
Total energy: -223.703053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.703053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.818384 (E_RNA)
where:
Base-Base interactions energy: -160.161
where: short stacking energy: -58.540
Base-Backbone interact. energy: -0.949
local terms energy: -63.707814
where:
bonds (distance) C4'-P energy: -13.782
bonds (distance) P-C4' energy: -19.757
flat angles C4'-P-C4' energy: -11.245
flat angles P-C4'-P energy: -10.362
tors. eta vs tors. theta energy: -8.562
Dist. restrs. and SS energy: 1.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 63
Temperature: 1.285714
Total energy: -200.232755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.232755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.969473 (E_RNA)
where:
Base-Base interactions energy: -138.108
where: short stacking energy: -47.799
Base-Backbone interact. energy: -0.811
local terms energy: -63.050511
where:
bonds (distance) C4'-P energy: -12.098
bonds (distance) P-C4' energy: -15.033
flat angles C4'-P-C4' energy: -12.558
flat angles P-C4'-P energy: -13.742
tors. eta vs tors. theta energy: -9.619
Dist. restrs. and SS energy: 1.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -189.453332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.453332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.478549 (E_RNA)
where:
Base-Base interactions energy: -147.729
where: short stacking energy: -57.839
Base-Backbone interact. energy: -0.194
local terms energy: -53.555347
where:
bonds (distance) C4'-P energy: -11.653
bonds (distance) P-C4' energy: -13.281
flat angles C4'-P-C4' energy: -10.618
flat angles P-C4'-P energy: -13.588
tors. eta vs tors. theta energy: -4.415
Dist. restrs. and SS energy: 12.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -331.651369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.651369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.660612 (E_RNA)
where:
Base-Base interactions energy: -238.478
where: short stacking energy: -99.126
Base-Backbone interact. energy: -1.508
local terms energy: -91.673978
where:
bonds (distance) C4'-P energy: -18.477
bonds (distance) P-C4' energy: -17.444
flat angles C4'-P-C4' energy: -19.897
flat angles P-C4'-P energy: -15.721
tors. eta vs tors. theta energy: -20.135
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 64
Temperature: 0.964286
Total energy: -313.474719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.474719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.986691 (E_RNA)
where:
Base-Base interactions energy: -215.631
where: short stacking energy: -84.814
Base-Backbone interact. energy: -0.900
local terms energy: -97.456061
where:
bonds (distance) C4'-P energy: -21.019
bonds (distance) P-C4' energy: -21.981
flat angles C4'-P-C4' energy: -20.462
flat angles P-C4'-P energy: -15.093
tors. eta vs tors. theta energy: -18.901
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: 4
=====================================
Write number: 64
Temperature: 1.028571
Total energy: -299.649622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.649622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.751949 (E_RNA)
where:
Base-Base interactions energy: -221.733
where: short stacking energy: -81.481
Base-Backbone interact. energy: 0.135
local terms energy: -78.153816
where:
bonds (distance) C4'-P energy: -17.995
bonds (distance) P-C4' energy: -21.412
flat angles C4'-P-C4' energy: -18.461
flat angles P-C4'-P energy: -4.020
tors. eta vs tors. theta energy: -16.267
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: 64
Temperature: 1.092857
Total energy: -266.564370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.564370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.272974 (E_RNA)
where:
Base-Base interactions energy: -195.862
where: short stacking energy: -81.642
Base-Backbone interact. energy: -0.274
local terms energy: -75.136732
where:
bonds (distance) C4'-P energy: -16.721
bonds (distance) P-C4' energy: -11.704
flat angles C4'-P-C4' energy: -16.545
flat angles P-C4'-P energy: -12.863
tors. eta vs tors. theta energy: -17.304
Dist. restrs. and SS energy: 4.709 (S_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: 64
Temperature: 1.157143
Total energy: -256.132594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.132594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.652173 (E_RNA)
where:
Base-Base interactions energy: -183.091
where: short stacking energy: -63.084
Base-Backbone interact. energy: 1.595
local terms energy: -77.155297
where:
bonds (distance) C4'-P energy: -12.992
bonds (distance) P-C4' energy: -20.109
flat angles C4'-P-C4' energy: -20.323
flat angles P-C4'-P energy: -11.559
tors. eta vs tors. theta energy: -12.172
Dist. restrs. and SS energy: 2.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 64
Temperature: 1.221429
Total energy: -221.033794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.033794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.990379 (E_RNA)
where:
Base-Base interactions energy: -157.986
where: short stacking energy: -57.172
Base-Backbone interact. energy: -1.236
local terms energy: -64.768152
where:
bonds (distance) C4'-P energy: -13.820
bonds (distance) P-C4' energy: -15.527
flat angles C4'-P-C4' energy: -16.376
flat angles P-C4'-P energy: -11.270
tors. eta vs tors. theta energy: -7.775
Dist. restrs. and SS energy: 2.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 64
Temperature: 1.285714
Total energy: -201.376686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.376686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.185923 (E_RNA)
where:
Base-Base interactions energy: -138.991
where: short stacking energy: -51.507
Base-Backbone interact. energy: 0.011
local terms energy: -68.205633
where:
bonds (distance) C4'-P energy: -22.593
bonds (distance) P-C4' energy: -17.952
flat angles C4'-P-C4' energy: -15.550
flat angles P-C4'-P energy: -0.943
tors. eta vs tors. theta energy: -11.166
Dist. restrs. and SS energy: 5.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -186.599472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.599472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.354434 (E_RNA)
where:
Base-Base interactions energy: -124.695
where: short stacking energy: -50.260
Base-Backbone interact. energy: -0.985
local terms energy: -64.675166
where:
bonds (distance) C4'-P energy: -17.232
bonds (distance) P-C4' energy: -12.563
flat angles C4'-P-C4' energy: -18.739
flat angles P-C4'-P energy: -9.430
tors. eta vs tors. theta energy: -6.711
Dist. restrs. and SS energy: 3.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -335.284676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.284676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.613528 (E_RNA)
where:
Base-Base interactions energy: -233.641
where: short stacking energy: -94.177
Base-Backbone interact. energy: -0.973
local terms energy: -100.999521
where:
bonds (distance) C4'-P energy: -22.589
bonds (distance) P-C4' energy: -17.473
flat angles C4'-P-C4' energy: -23.696
flat angles P-C4'-P energy: -13.653
tors. eta vs tors. theta energy: -23.589
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 65
Temperature: 0.964286
Total energy: -302.306156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.306156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.414664 (E_RNA)
where:
Base-Base interactions energy: -208.702
where: short stacking energy: -88.448
Base-Backbone interact. energy: 1.959
local terms energy: -95.671518
where:
bonds (distance) C4'-P energy: -19.606
bonds (distance) P-C4' energy: -19.497
flat angles C4'-P-C4' energy: -19.995
flat angles P-C4'-P energy: -14.665
tors. eta vs tors. theta energy: -21.910
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: 4
=====================================
Write number: 65
Temperature: 1.028571
Total energy: -298.221461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.221461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.752954 (E_RNA)
where:
Base-Base interactions energy: -221.442
where: short stacking energy: -84.750
Base-Backbone interact. energy: -0.636
local terms energy: -76.675001
where:
bonds (distance) C4'-P energy: -12.843
bonds (distance) P-C4' energy: -19.845
flat angles C4'-P-C4' energy: -16.632
flat angles P-C4'-P energy: -10.998
tors. eta vs tors. theta energy: -16.357
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: 4, replica: 5
=====================================
Write number: 65
Temperature: 1.092857
Total energy: -253.235707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.235707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.754344 (E_RNA)
where:
Base-Base interactions energy: -190.345
where: short stacking energy: -66.168
Base-Backbone interact. energy: -0.912
local terms energy: -64.497429
where:
bonds (distance) C4'-P energy: -16.595
bonds (distance) P-C4' energy: -9.904
flat angles C4'-P-C4' energy: -18.355
flat angles P-C4'-P energy: -8.378
tors. eta vs tors. theta energy: -11.265
Dist. restrs. and SS energy: 2.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 65
Temperature: 1.157143
Total energy: -287.468298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.468298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.880758 (E_RNA)
where:
Base-Base interactions energy: -201.281
where: short stacking energy: -87.264
Base-Backbone interact. energy: -0.352
local terms energy: -86.247598
where:
bonds (distance) C4'-P energy: -15.574
bonds (distance) P-C4' energy: -17.501
flat angles C4'-P-C4' energy: -21.440
flat angles P-C4'-P energy: -9.842
tors. eta vs tors. theta energy: -21.890
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: 6, replica: 1
=====================================
Write number: 65
Temperature: 1.221429
Total energy: -241.154005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.154005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.489240 (E_RNA)
where:
Base-Base interactions energy: -172.932
where: short stacking energy: -66.341
Base-Backbone interact. energy: -0.306
local terms energy: -70.250561
where:
bonds (distance) C4'-P energy: -18.308
bonds (distance) P-C4' energy: -14.661
flat angles C4'-P-C4' energy: -17.825
flat angles P-C4'-P energy: -7.394
tors. eta vs tors. theta energy: -12.063
Dist. restrs. and SS energy: 2.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 65
Temperature: 1.285714
Total energy: -190.587439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.587439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.119658 (E_RNA)
where:
Base-Base interactions energy: -136.016
where: short stacking energy: -52.889
Base-Backbone interact. energy: 0.608
local terms energy: -63.711280
where:
bonds (distance) C4'-P energy: -16.044
bonds (distance) P-C4' energy: -13.453
flat angles C4'-P-C4' energy: -16.962
flat angles P-C4'-P energy: -8.864
tors. eta vs tors. theta energy: -8.387
Dist. restrs. and SS energy: 8.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -200.426580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.426580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.663749 (E_RNA)
where:
Base-Base interactions energy: -130.188
where: short stacking energy: -58.343
Base-Backbone interact. energy: -0.596
local terms energy: -75.879617
where:
bonds (distance) C4'-P energy: -16.551
bonds (distance) P-C4' energy: -22.011
flat angles C4'-P-C4' energy: -15.734
flat angles P-C4'-P energy: -10.300
tors. eta vs tors. theta energy: -11.284
Dist. restrs. and SS energy: 6.237 (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: 8
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -338.797357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.797357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.949910 (E_RNA)
where:
Base-Base interactions energy: -237.840
where: short stacking energy: -96.914
Base-Backbone interact. energy: -0.712
local terms energy: -100.398115
where:
bonds (distance) C4'-P energy: -19.238
bonds (distance) P-C4' energy: -22.908
flat angles C4'-P-C4' energy: -21.412
flat angles P-C4'-P energy: -13.981
tors. eta vs tors. theta energy: -22.858
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: 2
=====================================
Write number: 66
Temperature: 0.964286
Total energy: -301.965236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.965236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.042883 (E_RNA)
where:
Base-Base interactions energy: -208.618
where: short stacking energy: -86.638
Base-Backbone interact. energy: -0.066
local terms energy: -93.358639
where:
bonds (distance) C4'-P energy: -18.706
bonds (distance) P-C4' energy: -17.866
flat angles C4'-P-C4' energy: -21.432
flat angles P-C4'-P energy: -13.978
tors. eta vs tors. theta energy: -21.376
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: 66
Temperature: 1.028571
Total energy: -299.277762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.277762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.330386 (E_RNA)
where:
Base-Base interactions energy: -224.218
where: short stacking energy: -83.930
Base-Backbone interact. energy: -0.648
local terms energy: -74.464984
where:
bonds (distance) C4'-P energy: -12.392
bonds (distance) P-C4' energy: -19.229
flat angles C4'-P-C4' energy: -15.556
flat angles P-C4'-P energy: -9.009
tors. eta vs tors. theta energy: -18.278
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: 5
=====================================
Write number: 66
Temperature: 1.092857
Total energy: -258.960984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.960984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.613717 (E_RNA)
where:
Base-Base interactions energy: -180.506
where: short stacking energy: -67.890
Base-Backbone interact. energy: -1.024
local terms energy: -80.083880
where:
bonds (distance) C4'-P energy: -19.015
bonds (distance) P-C4' energy: -16.662
flat angles C4'-P-C4' energy: -21.071
flat angles P-C4'-P energy: -12.234
tors. eta vs tors. theta energy: -11.102
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: 5, replica: 3
=====================================
Write number: 66
Temperature: 1.157143
Total energy: -283.512738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.512738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.551497 (E_RNA)
where:
Base-Base interactions energy: -195.127
where: short stacking energy: -76.407
Base-Backbone interact. energy: -0.361
local terms energy: -88.063895
where:
bonds (distance) C4'-P energy: -17.667
bonds (distance) P-C4' energy: -19.243
flat angles C4'-P-C4' energy: -20.035
flat angles P-C4'-P energy: -10.484
tors. eta vs tors. theta energy: -20.635
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: 1
=====================================
Write number: 66
Temperature: 1.221429
Total energy: -239.070080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.070080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.360657 (E_RNA)
where:
Base-Base interactions energy: -170.547
where: short stacking energy: -59.928
Base-Backbone interact. energy: -0.047
local terms energy: -70.767438
where:
bonds (distance) C4'-P energy: -16.316
bonds (distance) P-C4' energy: -18.743
flat angles C4'-P-C4' energy: -15.257
flat angles P-C4'-P energy: -11.703
tors. eta vs tors. theta energy: -8.748
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: 7, replica: 7
=====================================
Write number: 66
Temperature: 1.285714
Total energy: -196.108189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.108189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.104235 (E_RNA)
where:
Base-Base interactions energy: -146.433
where: short stacking energy: -50.629
Base-Backbone interact. energy: 0.470
local terms energy: -55.142006
where:
bonds (distance) C4'-P energy: -18.984
bonds (distance) P-C4' energy: -13.303
flat angles C4'-P-C4' energy: -12.918
flat angles P-C4'-P energy: -2.447
tors. eta vs tors. theta energy: -7.489
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: 8, replica: 6
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -202.648414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.648414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.366504 (E_RNA)
where:
Base-Base interactions energy: -140.395
where: short stacking energy: -50.729
Base-Backbone interact. energy: -1.378
local terms energy: -66.593254
where:
bonds (distance) C4'-P energy: -13.536
bonds (distance) P-C4' energy: -11.262
flat angles C4'-P-C4' energy: -15.914
flat angles P-C4'-P energy: -12.831
tors. eta vs tors. theta energy: -13.049
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: 1, replica: 8
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -331.191959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.191959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.241576 (E_RNA)
where:
Base-Base interactions energy: -236.430
where: short stacking energy: -97.422
Base-Backbone interact. energy: -0.926
local terms energy: -93.885128
where:
bonds (distance) C4'-P energy: -16.941
bonds (distance) P-C4' energy: -21.183
flat angles C4'-P-C4' energy: -21.299
flat angles P-C4'-P energy: -13.705
tors. eta vs tors. theta energy: -20.757
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: 2
=====================================
Write number: 67
Temperature: 0.964286
Total energy: -311.362312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.362312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.488676 (E_RNA)
where:
Base-Base interactions energy: -224.157
where: short stacking energy: -87.440
Base-Backbone interact. energy: -0.166
local terms energy: -87.165816
where:
bonds (distance) C4'-P energy: -20.693
bonds (distance) P-C4' energy: -16.895
flat angles C4'-P-C4' energy: -14.421
flat angles P-C4'-P energy: -13.333
tors. eta vs tors. theta energy: -21.823
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 67
Temperature: 1.028571
Total energy: -289.670474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.670474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.868957 (E_RNA)
where:
Base-Base interactions energy: -212.838
where: short stacking energy: -78.382
Base-Backbone interact. energy: -0.546
local terms energy: -76.484741
where:
bonds (distance) C4'-P energy: -17.034
bonds (distance) P-C4' energy: -16.051
flat angles C4'-P-C4' energy: -18.311
flat angles P-C4'-P energy: -9.081
tors. eta vs tors. theta energy: -16.007
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: 3
=====================================
Write number: 67
Temperature: 1.092857
Total energy: -291.769023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.769023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.036002 (E_RNA)
where:
Base-Base interactions energy: -199.758
where: short stacking energy: -83.225
Base-Backbone interact. energy: 1.297
local terms energy: -93.574222
where:
bonds (distance) C4'-P energy: -18.350
bonds (distance) P-C4' energy: -22.458
flat angles C4'-P-C4' energy: -19.647
flat angles P-C4'-P energy: -15.106
tors. eta vs tors. theta energy: -18.014
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 67
Temperature: 1.157143
Total energy: -258.916004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.916004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.535261 (E_RNA)
where:
Base-Base interactions energy: -188.658
where: short stacking energy: -75.020
Base-Backbone interact. energy: -1.272
local terms energy: -70.604957
where:
bonds (distance) C4'-P energy: -20.191
bonds (distance) P-C4' energy: -15.996
flat angles C4'-P-C4' energy: -13.691
flat angles P-C4'-P energy: -11.418
tors. eta vs tors. theta energy: -9.309
Dist. restrs. and SS energy: 1.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 67
Temperature: 1.221429
Total energy: -217.816623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.816623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.336466 (E_RNA)
where:
Base-Base interactions energy: -147.232
where: short stacking energy: -59.687
Base-Backbone interact. energy: -0.319
local terms energy: -72.785231
where:
bonds (distance) C4'-P energy: -17.346
bonds (distance) P-C4' energy: -17.169
flat angles C4'-P-C4' energy: -18.701
flat angles P-C4'-P energy: -7.147
tors. eta vs tors. theta energy: -12.421
Dist. restrs. and SS energy: 2.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 67
Temperature: 1.285714
Total energy: -203.845538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.845538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.471823 (E_RNA)
where:
Base-Base interactions energy: -143.034
where: short stacking energy: -60.714
Base-Backbone interact. energy: -0.434
local terms energy: -61.003515
where:
bonds (distance) C4'-P energy: -14.632
bonds (distance) P-C4' energy: -17.977
flat angles C4'-P-C4' energy: -14.688
flat angles P-C4'-P energy: -1.592
tors. eta vs tors. theta energy: -12.114
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -201.028144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.028144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.412461 (E_RNA)
where:
Base-Base interactions energy: -143.031
where: short stacking energy: -56.508
Base-Backbone interact. energy: -0.468
local terms energy: -61.913099
where:
bonds (distance) C4'-P energy: -17.310
bonds (distance) P-C4' energy: -15.815
flat angles C4'-P-C4' energy: -7.375
flat angles P-C4'-P energy: -11.754
tors. eta vs tors. theta energy: -9.659
Dist. restrs. and SS energy: 4.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -312.253816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.253816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.732576 (E_RNA)
where:
Base-Base interactions energy: -220.203
where: short stacking energy: -97.159
Base-Backbone interact. energy: 1.553
local terms energy: -94.082727
where:
bonds (distance) C4'-P energy: -16.859
bonds (distance) P-C4' energy: -17.147
flat angles C4'-P-C4' energy: -22.013
flat angles P-C4'-P energy: -14.216
tors. eta vs tors. theta energy: -23.849
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 68
Temperature: 0.964286
Total energy: -336.044287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.044287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.080067 (E_RNA)
where:
Base-Base interactions energy: -235.749
where: short stacking energy: -95.911
Base-Backbone interact. energy: -0.667
local terms energy: -99.664283
where:
bonds (distance) C4'-P energy: -20.816
bonds (distance) P-C4' energy: -19.854
flat angles C4'-P-C4' energy: -17.702
flat angles P-C4'-P energy: -15.711
tors. eta vs tors. theta energy: -25.581
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 68
Temperature: 1.028571
Total energy: -288.114887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.114887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.227187 (E_RNA)
where:
Base-Base interactions energy: -213.473
where: short stacking energy: -78.864
Base-Backbone interact. energy: -0.933
local terms energy: -73.820778
where:
bonds (distance) C4'-P energy: -17.057
bonds (distance) P-C4' energy: -15.860
flat angles C4'-P-C4' energy: -17.460
flat angles P-C4'-P energy: -7.611
tors. eta vs tors. theta energy: -15.832
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: 3
=====================================
Write number: 68
Temperature: 1.092857
Total energy: -277.784733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.784733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.842272 (E_RNA)
where:
Base-Base interactions energy: -196.347
where: short stacking energy: -71.496
Base-Backbone interact. energy: -0.980
local terms energy: -80.515311
where:
bonds (distance) C4'-P energy: -19.935
bonds (distance) P-C4' energy: -15.280
flat angles C4'-P-C4' energy: -19.497
flat angles P-C4'-P energy: -10.147
tors. eta vs tors. theta energy: -15.656
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: 68
Temperature: 1.157143
Total energy: -257.886998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.886998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.431623 (E_RNA)
where:
Base-Base interactions energy: -195.640
where: short stacking energy: -69.683
Base-Backbone interact. energy: 0.453
local terms energy: -65.244303
where:
bonds (distance) C4'-P energy: -7.772
bonds (distance) P-C4' energy: -16.220
flat angles C4'-P-C4' energy: -18.045
flat angles P-C4'-P energy: -12.351
tors. eta vs tors. theta energy: -10.856
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: 6, replica: 1
=====================================
Write number: 68
Temperature: 1.221429
Total energy: -205.477265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.477265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.345899 (E_RNA)
where:
Base-Base interactions energy: -148.615
where: short stacking energy: -55.441
Base-Backbone interact. energy: -0.563
local terms energy: -58.168001
where:
bonds (distance) C4'-P energy: -13.509
bonds (distance) P-C4' energy: -15.124
flat angles C4'-P-C4' energy: -13.136
flat angles P-C4'-P energy: -9.240
tors. eta vs tors. theta energy: -7.158
Dist. restrs. and SS energy: 1.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 68
Temperature: 1.285714
Total energy: -204.898747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.898747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.271135 (E_RNA)
where:
Base-Base interactions energy: -140.789
where: short stacking energy: -56.761
Base-Backbone interact. energy: -0.676
local terms energy: -65.806340
where:
bonds (distance) C4'-P energy: -16.971
bonds (distance) P-C4' energy: -20.716
flat angles C4'-P-C4' energy: -12.875
flat angles P-C4'-P energy: -9.989
tors. eta vs tors. theta energy: -5.256
Dist. restrs. and SS energy: 2.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -200.711184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.711184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.490026 (E_RNA)
where:
Base-Base interactions energy: -142.193
where: short stacking energy: -50.624
Base-Backbone interact. energy: -0.521
local terms energy: -59.776488
where:
bonds (distance) C4'-P energy: -7.952
bonds (distance) P-C4' energy: -17.856
flat angles C4'-P-C4' energy: -17.023
flat angles P-C4'-P energy: -13.285
tors. eta vs tors. theta energy: -3.661
Dist. restrs. and SS energy: 1.779 (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: 69
Temperature: 0.900000
Total energy: -304.756022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.756022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.806680 (E_RNA)
where:
Base-Base interactions energy: -213.400
where: short stacking energy: -90.077
Base-Backbone interact. energy: -0.922
local terms energy: -90.485163
where:
bonds (distance) C4'-P energy: -17.703
bonds (distance) P-C4' energy: -18.133
flat angles C4'-P-C4' energy: -19.101
flat angles P-C4'-P energy: -16.168
tors. eta vs tors. theta energy: -19.381
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: 69
Temperature: 0.964286
Total energy: -348.886972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.886972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.909208 (E_RNA)
where:
Base-Base interactions energy: -243.383
where: short stacking energy: -102.853
Base-Backbone interact. energy: -0.363
local terms energy: -105.163244
where:
bonds (distance) C4'-P energy: -20.084
bonds (distance) P-C4' energy: -21.645
flat angles C4'-P-C4' energy: -22.974
flat angles P-C4'-P energy: -13.852
tors. eta vs tors. theta energy: -26.608
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 69
Temperature: 1.028571
Total energy: -290.643497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.643497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.755805 (E_RNA)
where:
Base-Base interactions energy: -210.447
where: short stacking energy: -78.553
Base-Backbone interact. energy: -0.608
local terms energy: -79.701677
where:
bonds (distance) C4'-P energy: -16.271
bonds (distance) P-C4' energy: -13.665
flat angles C4'-P-C4' energy: -18.026
flat angles P-C4'-P energy: -11.977
tors. eta vs tors. theta energy: -19.762
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: 69
Temperature: 1.092857
Total energy: -276.332560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.332560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.351467 (E_RNA)
where:
Base-Base interactions energy: -202.207
where: short stacking energy: -74.760
Base-Backbone interact. energy: -1.880
local terms energy: -75.264752
where:
bonds (distance) C4'-P energy: -14.297
bonds (distance) P-C4' energy: -20.512
flat angles C4'-P-C4' energy: -14.668
flat angles P-C4'-P energy: -11.172
tors. eta vs tors. theta energy: -14.616
Dist. restrs. and SS energy: 3.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 69
Temperature: 1.157143
Total energy: -281.981340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.981340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.132913 (E_RNA)
where:
Base-Base interactions energy: -200.340
where: short stacking energy: -80.547
Base-Backbone interact. energy: -0.879
local terms energy: -80.913256
where:
bonds (distance) C4'-P energy: -21.844
bonds (distance) P-C4' energy: -18.566
flat angles C4'-P-C4' energy: -16.905
flat angles P-C4'-P energy: -8.798
tors. eta vs tors. theta energy: -14.800
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 69
Temperature: 1.221429
Total energy: -211.569995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.569995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.555141 (E_RNA)
where:
Base-Base interactions energy: -137.324
where: short stacking energy: -41.075
Base-Backbone interact. energy: 0.198
local terms energy: -76.429290
where:
bonds (distance) C4'-P energy: -21.066
bonds (distance) P-C4' energy: -16.843
flat angles C4'-P-C4' energy: -20.244
flat angles P-C4'-P energy: -14.481
tors. eta vs tors. theta energy: -3.796
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: 7, replica: 7
=====================================
Write number: 69
Temperature: 1.285714
Total energy: -205.795186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.795186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.703789 (E_RNA)
where:
Base-Base interactions energy: -140.715
where: short stacking energy: -58.224
Base-Backbone interact. energy: -0.392
local terms energy: -67.597486
where:
bonds (distance) C4'-P energy: -17.129
bonds (distance) P-C4' energy: -18.028
flat angles C4'-P-C4' energy: -12.203
flat angles P-C4'-P energy: -6.157
tors. eta vs tors. theta energy: -14.080
Dist. restrs. and SS energy: 2.909 (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: 6
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -188.127037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.127037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.237280 (E_RNA)
where:
Base-Base interactions energy: -124.102
where: short stacking energy: -42.687
Base-Backbone interact. energy: -0.481
local terms energy: -67.653805
where:
bonds (distance) C4'-P energy: -16.813
bonds (distance) P-C4' energy: -18.762
flat angles C4'-P-C4' energy: -13.347
flat angles P-C4'-P energy: -11.246
tors. eta vs tors. theta energy: -7.487
Dist. restrs. and SS energy: 4.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -339.144499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.144499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.162036 (E_RNA)
where:
Base-Base interactions energy: -242.928
where: short stacking energy: -97.604
Base-Backbone interact. energy: -0.513
local terms energy: -95.720883
where:
bonds (distance) C4'-P energy: -17.252
bonds (distance) P-C4' energy: -21.003
flat angles C4'-P-C4' energy: -20.095
flat angles P-C4'-P energy: -13.047
tors. eta vs tors. theta energy: -24.324
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 70
Temperature: 0.964286
Total energy: -299.052695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.052695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.601662 (E_RNA)
where:
Base-Base interactions energy: -209.980
where: short stacking energy: -89.488
Base-Backbone interact. energy: 1.705
local terms energy: -91.326186
where:
bonds (distance) C4'-P energy: -19.435
bonds (distance) P-C4' energy: -18.285
flat angles C4'-P-C4' energy: -19.789
flat angles P-C4'-P energy: -15.487
tors. eta vs tors. theta energy: -18.330
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: 3, replica: 4
=====================================
Write number: 70
Temperature: 1.028571
Total energy: -287.631625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.631625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.785775 (E_RNA)
where:
Base-Base interactions energy: -208.125
where: short stacking energy: -79.646
Base-Backbone interact. energy: -0.283
local terms energy: -79.377702
where:
bonds (distance) C4'-P energy: -17.265
bonds (distance) P-C4' energy: -17.111
flat angles C4'-P-C4' energy: -20.021
flat angles P-C4'-P energy: -8.171
tors. eta vs tors. theta energy: -16.810
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 70
Temperature: 1.092857
Total energy: -276.056838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.056838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.115770 (E_RNA)
where:
Base-Base interactions energy: -190.275
where: short stacking energy: -72.944
Base-Backbone interact. energy: -2.243
local terms energy: -86.597976
where:
bonds (distance) C4'-P energy: -20.130
bonds (distance) P-C4' energy: -18.760
flat angles C4'-P-C4' energy: -19.664
flat angles P-C4'-P energy: -13.985
tors. eta vs tors. theta energy: -14.060
Dist. restrs. and SS energy: 3.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 70
Temperature: 1.157143
Total energy: -273.718724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.718724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.754454 (E_RNA)
where:
Base-Base interactions energy: -197.806
where: short stacking energy: -71.192
Base-Backbone interact. energy: -0.114
local terms energy: -75.834167
where:
bonds (distance) C4'-P energy: -20.341
bonds (distance) P-C4' energy: -14.124
flat angles C4'-P-C4' energy: -22.126
flat angles P-C4'-P energy: -5.808
tors. eta vs tors. theta energy: -13.436
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: 6, replica: 1
=====================================
Write number: 70
Temperature: 1.221429
Total energy: -219.988188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.988188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.332347 (E_RNA)
where:
Base-Base interactions energy: -153.984
where: short stacking energy: -54.064
Base-Backbone interact. energy: 1.242
local terms energy: -68.590355
where:
bonds (distance) C4'-P energy: -16.396
bonds (distance) P-C4' energy: -16.080
flat angles C4'-P-C4' energy: -14.310
flat angles P-C4'-P energy: -9.278
tors. eta vs tors. theta energy: -12.526
Dist. restrs. and SS energy: 1.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 70
Temperature: 1.285714
Total energy: -214.801327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.801327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.675561 (E_RNA)
where:
Base-Base interactions energy: -155.883
where: short stacking energy: -54.585
Base-Backbone interact. energy: -0.521
local terms energy: -59.271912
where:
bonds (distance) C4'-P energy: -17.832
bonds (distance) P-C4' energy: -13.852
flat angles C4'-P-C4' energy: -14.420
flat angles P-C4'-P energy: -5.378
tors. eta vs tors. theta energy: -7.790
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: 8, replica: 7
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -187.777926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.777926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.209770 (E_RNA)
where:
Base-Base interactions energy: -131.418
where: short stacking energy: -49.164
Base-Backbone interact. energy: 0.279
local terms energy: -60.071292
where:
bonds (distance) C4'-P energy: -14.214
bonds (distance) P-C4' energy: -15.016
flat angles C4'-P-C4' energy: -11.214
flat angles P-C4'-P energy: -11.570
tors. eta vs tors. theta energy: -8.058
Dist. restrs. and SS energy: 3.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -345.595905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.595905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.668285 (E_RNA)
where:
Base-Base interactions energy: -240.547
where: short stacking energy: -97.192
Base-Backbone interact. energy: -0.946
local terms energy: -104.175461
where:
bonds (distance) C4'-P energy: -21.591
bonds (distance) P-C4' energy: -21.563
flat angles C4'-P-C4' energy: -21.742
flat angles P-C4'-P energy: -15.845
tors. eta vs tors. theta energy: -23.434
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: 71
Temperature: 0.964286
Total energy: -281.149115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.149115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.389082 (E_RNA)
where:
Base-Base interactions energy: -197.344
where: short stacking energy: -78.173
Base-Backbone interact. energy: -0.065
local terms energy: -83.980016
where:
bonds (distance) C4'-P energy: -16.674
bonds (distance) P-C4' energy: -19.303
flat angles C4'-P-C4' energy: -13.533
flat angles P-C4'-P energy: -19.759
tors. eta vs tors. theta energy: -14.711
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: 4
=====================================
Write number: 71
Temperature: 1.028571
Total energy: -281.205268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.205268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.690472 (E_RNA)
where:
Base-Base interactions energy: -197.292
where: short stacking energy: -77.239
Base-Backbone interact. energy: -0.687
local terms energy: -83.711032
where:
bonds (distance) C4'-P energy: -14.761
bonds (distance) P-C4' energy: -19.567
flat angles C4'-P-C4' energy: -15.967
flat angles P-C4'-P energy: -15.258
tors. eta vs tors. theta energy: -18.158
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 71
Temperature: 1.092857
Total energy: -294.634870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.634870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.043630 (E_RNA)
where:
Base-Base interactions energy: -213.645
where: short stacking energy: -81.936
Base-Backbone interact. energy: -0.334
local terms energy: -81.064130
where:
bonds (distance) C4'-P energy: -18.163
bonds (distance) P-C4' energy: -19.319
flat angles C4'-P-C4' energy: -18.637
flat angles P-C4'-P energy: -9.055
tors. eta vs tors. theta energy: -15.890
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: 5, replica: 5
=====================================
Write number: 71
Temperature: 1.157143
Total energy: -263.793457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.793457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.042510 (E_RNA)
where:
Base-Base interactions energy: -184.863
where: short stacking energy: -72.052
Base-Backbone interact. energy: -0.932
local terms energy: -81.247520
where:
bonds (distance) C4'-P energy: -18.063
bonds (distance) P-C4' energy: -15.401
flat angles C4'-P-C4' energy: -24.188
flat angles P-C4'-P energy: -12.181
tors. eta vs tors. theta energy: -11.415
Dist. restrs. and SS energy: 3.249 (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: 1
=====================================
Write number: 71
Temperature: 1.221429
Total energy: -224.506168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.506168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.645661 (E_RNA)
where:
Base-Base interactions energy: -161.054
where: short stacking energy: -58.216
Base-Backbone interact. energy: -0.488
local terms energy: -64.103641
where:
bonds (distance) C4'-P energy: -15.423
bonds (distance) P-C4' energy: -12.163
flat angles C4'-P-C4' energy: -16.126
flat angles P-C4'-P energy: -13.750
tors. eta vs tors. theta energy: -6.642
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: 7, replica: 6
=====================================
Write number: 71
Temperature: 1.285714
Total energy: -225.071139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.071139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.925889 (E_RNA)
where:
Base-Base interactions energy: -154.277
where: short stacking energy: -54.165
Base-Backbone interact. energy: -0.587
local terms energy: -71.061513
where:
bonds (distance) C4'-P energy: -15.430
bonds (distance) P-C4' energy: -18.428
flat angles C4'-P-C4' energy: -16.049
flat angles P-C4'-P energy: -6.032
tors. eta vs tors. theta energy: -15.123
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: 8, replica: 7
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -204.058164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.058164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.786755 (E_RNA)
where:
Base-Base interactions energy: -138.024
where: short stacking energy: -49.473
Base-Backbone interact. energy: -0.895
local terms energy: -69.867966
where:
bonds (distance) C4'-P energy: -16.077
bonds (distance) P-C4' energy: -20.795
flat angles C4'-P-C4' energy: -11.562
flat angles P-C4'-P energy: -13.882
tors. eta vs tors. theta energy: -7.551
Dist. restrs. and SS energy: 4.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -343.361615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.361615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.373007 (E_RNA)
where:
Base-Base interactions energy: -246.469
where: short stacking energy: -101.684
Base-Backbone interact. energy: -1.185
local terms energy: -95.719483
where:
bonds (distance) C4'-P energy: -16.349
bonds (distance) P-C4' energy: -16.092
flat angles C4'-P-C4' energy: -22.169
flat angles P-C4'-P energy: -16.502
tors. eta vs tors. theta energy: -24.606
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: 72
Temperature: 0.964286
Total energy: -287.202081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.202081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.433958 (E_RNA)
where:
Base-Base interactions energy: -199.518
where: short stacking energy: -71.646
Base-Backbone interact. energy: 1.524
local terms energy: -89.440136
where:
bonds (distance) C4'-P energy: -20.046
bonds (distance) P-C4' energy: -21.520
flat angles C4'-P-C4' energy: -17.270
flat angles P-C4'-P energy: -14.382
tors. eta vs tors. theta energy: -16.222
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: 4
=====================================
Write number: 72
Temperature: 1.028571
Total energy: -287.150096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.150096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.843560 (E_RNA)
where:
Base-Base interactions energy: -207.650
where: short stacking energy: -80.751
Base-Backbone interact. energy: 0.458
local terms energy: -81.652345
where:
bonds (distance) C4'-P energy: -17.108
bonds (distance) P-C4' energy: -19.824
flat angles C4'-P-C4' energy: -13.894
flat angles P-C4'-P energy: -11.781
tors. eta vs tors. theta energy: -19.046
Dist. restrs. and SS energy: 1.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 72
Temperature: 1.092857
Total energy: -264.375976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.375976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.541338 (E_RNA)
where:
Base-Base interactions energy: -185.681
where: short stacking energy: -66.785
Base-Backbone interact. energy: -0.674
local terms energy: -78.186004
where:
bonds (distance) C4'-P energy: -16.401
bonds (distance) P-C4' energy: -14.095
flat angles C4'-P-C4' energy: -18.945
flat angles P-C4'-P energy: -11.983
tors. eta vs tors. theta energy: -16.761
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 72
Temperature: 1.157143
Total energy: -233.121023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.121023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.976535 (E_RNA)
where:
Base-Base interactions energy: -156.903
where: short stacking energy: -50.791
Base-Backbone interact. energy: -0.490
local terms energy: -77.584121
where:
bonds (distance) C4'-P energy: -16.569
bonds (distance) P-C4' energy: -17.834
flat angles C4'-P-C4' energy: -16.671
flat angles P-C4'-P energy: -16.349
tors. eta vs tors. theta energy: -10.161
Dist. restrs. and SS energy: 1.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 72
Temperature: 1.221429
Total energy: -250.543113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.543113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.807650 (E_RNA)
where:
Base-Base interactions energy: -181.571
where: short stacking energy: -72.824
Base-Backbone interact. energy: -0.969
local terms energy: -72.267868
where:
bonds (distance) C4'-P energy: -13.747
bonds (distance) P-C4' energy: -15.742
flat angles C4'-P-C4' energy: -17.849
flat angles P-C4'-P energy: -9.452
tors. eta vs tors. theta energy: -15.478
Dist. restrs. and SS energy: 4.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 72
Temperature: 1.285714
Total energy: -207.202087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.202087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.211584 (E_RNA)
where:
Base-Base interactions energy: -140.214
where: short stacking energy: -55.935
Base-Backbone interact. energy: 0.312
local terms energy: -76.309549
where:
bonds (distance) C4'-P energy: -16.672
bonds (distance) P-C4' energy: -18.666
flat angles C4'-P-C4' energy: -20.578
flat angles P-C4'-P energy: -8.263
tors. eta vs tors. theta energy: -12.131
Dist. restrs. and SS energy: 9.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -213.762764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.762764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.189240 (E_RNA)
where:
Base-Base interactions energy: -146.550
where: short stacking energy: -57.217
Base-Backbone interact. energy: -0.079
local terms energy: -69.560423
where:
bonds (distance) C4'-P energy: -14.772
bonds (distance) P-C4' energy: -15.884
flat angles C4'-P-C4' energy: -18.631
flat angles P-C4'-P energy: -9.017
tors. eta vs tors. theta energy: -11.256
Dist. restrs. and SS energy: 2.426 (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: 73
Temperature: 0.900000
Total energy: -335.836888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.836888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.059129 (E_RNA)
where:
Base-Base interactions energy: -241.590
where: short stacking energy: -97.297
Base-Backbone interact. energy: -0.553
local terms energy: -93.915645
where:
bonds (distance) C4'-P energy: -18.440
bonds (distance) P-C4' energy: -19.903
flat angles C4'-P-C4' energy: -21.207
flat angles P-C4'-P energy: -10.347
tors. eta vs tors. theta energy: -24.019
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: 4
=====================================
Write number: 73
Temperature: 0.964286
Total energy: -284.612177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.612177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.628726 (E_RNA)
where:
Base-Base interactions energy: -206.115
where: short stacking energy: -84.382
Base-Backbone interact. energy: 0.086
local terms energy: -80.599225
where:
bonds (distance) C4'-P energy: -16.859
bonds (distance) P-C4' energy: -15.744
flat angles C4'-P-C4' energy: -19.836
flat angles P-C4'-P energy: -8.382
tors. eta vs tors. theta energy: -19.778
Dist. restrs. and SS energy: 2.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 73
Temperature: 1.028571
Total energy: -293.562726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.562726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.848452 (E_RNA)
where:
Base-Base interactions energy: -198.054
where: short stacking energy: -80.721
Base-Backbone interact. energy: -0.447
local terms energy: -95.347494
where:
bonds (distance) C4'-P energy: -21.576
bonds (distance) P-C4' energy: -17.027
flat angles C4'-P-C4' energy: -18.728
flat angles P-C4'-P energy: -15.530
tors. eta vs tors. theta energy: -22.487
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 73
Temperature: 1.092857
Total energy: -283.589181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.589181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.593033 (E_RNA)
where:
Base-Base interactions energy: -193.973
where: short stacking energy: -77.896
Base-Backbone interact. energy: -0.147
local terms energy: -89.472902
where:
bonds (distance) C4'-P energy: -21.114
bonds (distance) P-C4' energy: -20.011
flat angles C4'-P-C4' energy: -17.850
flat angles P-C4'-P energy: -11.128
tors. eta vs tors. theta energy: -19.370
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 73
Temperature: 1.157143
Total energy: -239.026713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.026713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.223223 (E_RNA)
where:
Base-Base interactions energy: -162.559
where: short stacking energy: -60.294
Base-Backbone interact. energy: -0.201
local terms energy: -77.462670
where:
bonds (distance) C4'-P energy: -19.704
bonds (distance) P-C4' energy: -18.724
flat angles C4'-P-C4' energy: -17.660
flat angles P-C4'-P energy: -11.561
tors. eta vs tors. theta energy: -9.814
Dist. restrs. and SS energy: 1.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 73
Temperature: 1.221429
Total energy: -250.786879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.786879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.267272 (E_RNA)
where:
Base-Base interactions energy: -174.539
where: short stacking energy: -63.165
Base-Backbone interact. energy: -1.708
local terms energy: -75.020164
where:
bonds (distance) C4'-P energy: -16.842
bonds (distance) P-C4' energy: -17.695
flat angles C4'-P-C4' energy: -19.513
flat angles P-C4'-P energy: -12.131
tors. eta vs tors. theta energy: -8.839
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 73
Temperature: 1.285714
Total energy: -229.682984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.682984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.828484 (E_RNA)
where:
Base-Base interactions energy: -151.546
where: short stacking energy: -63.282
Base-Backbone interact. energy: -1.072
local terms energy: -80.209858
where:
bonds (distance) C4'-P energy: -16.835
bonds (distance) P-C4' energy: -17.669
flat angles C4'-P-C4' energy: -18.844
flat angles P-C4'-P energy: -15.403
tors. eta vs tors. theta energy: -11.459
Dist. restrs. and SS energy: 3.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -222.570010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.570010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.013923 (E_RNA)
where:
Base-Base interactions energy: -158.811
where: short stacking energy: -57.751
Base-Backbone interact. energy: -0.227
local terms energy: -64.976695
where:
bonds (distance) C4'-P energy: -13.829
bonds (distance) P-C4' energy: -16.922
flat angles C4'-P-C4' energy: -14.519
flat angles P-C4'-P energy: -3.411
tors. eta vs tors. theta energy: -16.296
Dist. restrs. and SS energy: 1.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -342.041993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.041993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.063565 (E_RNA)
where:
Base-Base interactions energy: -248.192
where: short stacking energy: -95.549
Base-Backbone interact. energy: -0.560
local terms energy: -93.311077
where:
bonds (distance) C4'-P energy: -19.294
bonds (distance) P-C4' energy: -16.543
flat angles C4'-P-C4' energy: -19.381
flat angles P-C4'-P energy: -12.967
tors. eta vs tors. theta energy: -25.127
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 74
Temperature: 0.964286
Total energy: -284.084039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.084039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.712271 (E_RNA)
where:
Base-Base interactions energy: -195.480
where: short stacking energy: -76.228
Base-Backbone interact. energy: 0.381
local terms energy: -89.613501
where:
bonds (distance) C4'-P energy: -21.960
bonds (distance) P-C4' energy: -16.442
flat angles C4'-P-C4' energy: -18.612
flat angles P-C4'-P energy: -14.473
tors. eta vs tors. theta energy: -18.126
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 74
Temperature: 1.028571
Total energy: -294.976864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.976864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.062612 (E_RNA)
where:
Base-Base interactions energy: -202.281
where: short stacking energy: -77.891
Base-Backbone interact. energy: -1.105
local terms energy: -91.676899
where:
bonds (distance) C4'-P energy: -19.117
bonds (distance) P-C4' energy: -20.454
flat angles C4'-P-C4' energy: -20.291
flat angles P-C4'-P energy: -16.342
tors. eta vs tors. theta energy: -15.473
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 74
Temperature: 1.092857
Total energy: -282.495273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.495273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.633631 (E_RNA)
where:
Base-Base interactions energy: -202.152
where: short stacking energy: -82.572
Base-Backbone interact. energy: 1.031
local terms energy: -81.511877
where:
bonds (distance) C4'-P energy: -19.658
bonds (distance) P-C4' energy: -15.832
flat angles C4'-P-C4' energy: -17.853
flat angles P-C4'-P energy: -10.843
tors. eta vs tors. theta energy: -17.326
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: 74
Temperature: 1.157143
Total energy: -260.059783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.059783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.228109 (E_RNA)
where:
Base-Base interactions energy: -198.323
where: short stacking energy: -77.258
Base-Backbone interact. energy: -1.256
local terms energy: -60.649260
where:
bonds (distance) C4'-P energy: -17.819
bonds (distance) P-C4' energy: -18.373
flat angles C4'-P-C4' energy: -10.192
flat angles P-C4'-P energy: -0.204
tors. eta vs tors. theta energy: -14.061
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: 74
Temperature: 1.221429
Total energy: -241.470566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.470566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.297669 (E_RNA)
where:
Base-Base interactions energy: -170.658
where: short stacking energy: -58.771
Base-Backbone interact. energy: -0.441
local terms energy: -71.198566
where:
bonds (distance) C4'-P energy: -14.918
bonds (distance) P-C4' energy: -15.925
flat angles C4'-P-C4' energy: -19.679
flat angles P-C4'-P energy: -8.040
tors. eta vs tors. theta energy: -12.636
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: 7, replica: 7
=====================================
Write number: 74
Temperature: 1.285714
Total energy: -231.788892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.788892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.359673 (E_RNA)
where:
Base-Base interactions energy: -166.420
where: short stacking energy: -66.741
Base-Backbone interact. energy: -0.059
local terms energy: -69.881552
where:
bonds (distance) C4'-P energy: -15.074
bonds (distance) P-C4' energy: -17.364
flat angles C4'-P-C4' energy: -11.806
flat angles P-C4'-P energy: -13.049
tors. eta vs tors. theta energy: -12.589
Dist. restrs. and SS energy: 4.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -207.690376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.690376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.896316 (E_RNA)
where:
Base-Base interactions energy: -143.945
where: short stacking energy: -57.571
Base-Backbone interact. energy: -0.454
local terms energy: -67.497648
where:
bonds (distance) C4'-P energy: -12.575
bonds (distance) P-C4' energy: -15.251
flat angles C4'-P-C4' energy: -13.765
flat angles P-C4'-P energy: -13.231
tors. eta vs tors. theta energy: -12.676
Dist. restrs. and SS energy: 4.206 (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: 8
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -339.599327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.599327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.831235 (E_RNA)
where:
Base-Base interactions energy: -238.895
where: short stacking energy: -98.668
Base-Backbone interact. energy: -0.104
local terms energy: -100.832268
where:
bonds (distance) C4'-P energy: -20.036
bonds (distance) P-C4' energy: -22.189
flat angles C4'-P-C4' energy: -23.304
flat angles P-C4'-P energy: -11.668
tors. eta vs tors. theta energy: -23.636
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 75
Temperature: 0.964286
Total energy: -300.663642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.663642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.696427 (E_RNA)
where:
Base-Base interactions energy: -215.471
where: short stacking energy: -85.858
Base-Backbone interact. energy: -0.325
local terms energy: -84.899994
where:
bonds (distance) C4'-P energy: -15.902
bonds (distance) P-C4' energy: -18.943
flat angles C4'-P-C4' energy: -18.101
flat angles P-C4'-P energy: -13.043
tors. eta vs tors. theta energy: -18.911
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: 75
Temperature: 1.028571
Total energy: -295.330560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.330560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.819367 (E_RNA)
where:
Base-Base interactions energy: -210.010
where: short stacking energy: -85.322
Base-Backbone interact. energy: 0.346
local terms energy: -86.154548
where:
bonds (distance) C4'-P energy: -17.160
bonds (distance) P-C4' energy: -20.204
flat angles C4'-P-C4' energy: -15.149
flat angles P-C4'-P energy: -14.260
tors. eta vs tors. theta energy: -19.382
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: 4, replica: 5
=====================================
Write number: 75
Temperature: 1.092857
Total energy: -279.493834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.493834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.011052 (E_RNA)
where:
Base-Base interactions energy: -201.168
where: short stacking energy: -74.109
Base-Backbone interact. energy: -2.796
local terms energy: -76.046986
where:
bonds (distance) C4'-P energy: -14.424
bonds (distance) P-C4' energy: -18.590
flat angles C4'-P-C4' energy: -15.997
flat angles P-C4'-P energy: -9.453
tors. eta vs tors. theta energy: -17.582
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: 5, replica: 2
=====================================
Write number: 75
Temperature: 1.157143
Total energy: -277.861808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.861808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.182848 (E_RNA)
where:
Base-Base interactions energy: -192.774
where: short stacking energy: -80.895
Base-Backbone interact. energy: 1.868
local terms energy: -87.276318
where:
bonds (distance) C4'-P energy: -16.172
bonds (distance) P-C4' energy: -20.812
flat angles C4'-P-C4' energy: -20.437
flat angles P-C4'-P energy: -15.674
tors. eta vs tors. theta energy: -14.180
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: 1
=====================================
Write number: 75
Temperature: 1.221429
Total energy: -246.958392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.958392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.861575 (E_RNA)
where:
Base-Base interactions energy: -172.716
where: short stacking energy: -58.226
Base-Backbone interact. energy: 0.309
local terms energy: -75.454391
where:
bonds (distance) C4'-P energy: -21.976
bonds (distance) P-C4' energy: -17.515
flat angles C4'-P-C4' energy: -13.993
flat angles P-C4'-P energy: -11.387
tors. eta vs tors. theta energy: -10.584
Dist. restrs. and SS energy: 0.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 75
Temperature: 1.285714
Total energy: -203.771674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.771674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.075872 (E_RNA)
where:
Base-Base interactions energy: -130.435
where: short stacking energy: -60.670
Base-Backbone interact. energy: 1.579
local terms energy: -79.220207
where:
bonds (distance) C4'-P energy: -20.651
bonds (distance) P-C4' energy: -16.582
flat angles C4'-P-C4' energy: -17.434
flat angles P-C4'-P energy: -10.439
tors. eta vs tors. theta energy: -14.115
Dist. restrs. and SS energy: 4.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -209.287013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.287013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.586212 (E_RNA)
where:
Base-Base interactions energy: -149.562
where: short stacking energy: -67.326
Base-Backbone interact. energy: -2.225
local terms energy: -64.798436
where:
bonds (distance) C4'-P energy: -13.261
bonds (distance) P-C4' energy: -13.663
flat angles C4'-P-C4' energy: -16.181
flat angles P-C4'-P energy: -5.535
tors. eta vs tors. theta energy: -16.159
Dist. restrs. and SS energy: 7.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -331.381281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.381281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.447361 (E_RNA)
where:
Base-Base interactions energy: -235.900
where: short stacking energy: -98.194
Base-Backbone interact. energy: -0.295
local terms energy: -95.252312
where:
bonds (distance) C4'-P energy: -17.103
bonds (distance) P-C4' energy: -17.391
flat angles C4'-P-C4' energy: -21.385
flat angles P-C4'-P energy: -13.320
tors. eta vs tors. theta energy: -26.054
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: 3
=====================================
Write number: 76
Temperature: 0.964286
Total energy: -294.170361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.170361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.240075 (E_RNA)
where:
Base-Base interactions energy: -211.535
where: short stacking energy: -89.206
Base-Backbone interact. energy: -0.201
local terms energy: -82.503762
where:
bonds (distance) C4'-P energy: -14.436
bonds (distance) P-C4' energy: -16.423
flat angles C4'-P-C4' energy: -19.751
flat angles P-C4'-P energy: -15.469
tors. eta vs tors. theta energy: -16.424
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: 4
=====================================
Write number: 76
Temperature: 1.028571
Total energy: -300.033156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.033156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.537943 (E_RNA)
where:
Base-Base interactions energy: -215.208
where: short stacking energy: -87.270
Base-Backbone interact. energy: 0.003
local terms energy: -85.333513
where:
bonds (distance) C4'-P energy: -21.550
bonds (distance) P-C4' energy: -18.722
flat angles C4'-P-C4' energy: -11.906
flat angles P-C4'-P energy: -13.050
tors. eta vs tors. theta energy: -20.106
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 76
Temperature: 1.092857
Total energy: -283.069302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.069302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.088267 (E_RNA)
where:
Base-Base interactions energy: -201.316
where: short stacking energy: -77.558
Base-Backbone interact. energy: -0.105
local terms energy: -81.667139
where:
bonds (distance) C4'-P energy: -19.741
bonds (distance) P-C4' energy: -19.742
flat angles C4'-P-C4' energy: -20.672
flat angles P-C4'-P energy: -6.981
tors. eta vs tors. theta energy: -14.531
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 76
Temperature: 1.157143
Total energy: -270.885729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.885729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.182981 (E_RNA)
where:
Base-Base interactions energy: -195.324
where: short stacking energy: -68.851
Base-Backbone interact. energy: -0.111
local terms energy: -75.748796
where:
bonds (distance) C4'-P energy: -17.250
bonds (distance) P-C4' energy: -21.545
flat angles C4'-P-C4' energy: -12.185
flat angles P-C4'-P energy: -13.710
tors. eta vs tors. theta energy: -11.059
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 76
Temperature: 1.221429
Total energy: -223.891059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.891059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.091290 (E_RNA)
where:
Base-Base interactions energy: -162.992
where: short stacking energy: -61.389
Base-Backbone interact. energy: -0.349
local terms energy: -61.750052
where:
bonds (distance) C4'-P energy: -10.732
bonds (distance) P-C4' energy: -21.296
flat angles C4'-P-C4' energy: -18.667
flat angles P-C4'-P energy: -8.685
tors. eta vs tors. theta energy: -2.370
Dist. restrs. and SS energy: 1.200 (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: 6
=====================================
Write number: 76
Temperature: 1.285714
Total energy: -199.310046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.310046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.480376 (E_RNA)
where:
Base-Base interactions energy: -142.790
where: short stacking energy: -59.728
Base-Backbone interact. energy: 0.094
local terms energy: -60.783901
where:
bonds (distance) C4'-P energy: -16.048
bonds (distance) P-C4' energy: -14.370
flat angles C4'-P-C4' energy: -19.156
flat angles P-C4'-P energy: -6.298
tors. eta vs tors. theta energy: -4.911
Dist. restrs. and SS energy: 4.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -201.196333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.196333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.493737 (E_RNA)
where:
Base-Base interactions energy: -136.414
where: short stacking energy: -49.017
Base-Backbone interact. energy: -0.088
local terms energy: -69.991134
where:
bonds (distance) C4'-P energy: -20.257
bonds (distance) P-C4' energy: -12.872
flat angles C4'-P-C4' energy: -17.903
flat angles P-C4'-P energy: -9.588
tors. eta vs tors. theta energy: -9.371
Dist. restrs. and SS energy: 5.297 (S_DIST_RNA)
chem. 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: -333.541867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.541867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.628064 (E_RNA)
where:
Base-Base interactions energy: -237.598
where: short stacking energy: -91.020
Base-Backbone interact. energy: -0.328
local terms energy: -95.702830
where:
bonds (distance) C4'-P energy: -17.062
bonds (distance) P-C4' energy: -19.932
flat angles C4'-P-C4' energy: -22.494
flat angles P-C4'-P energy: -14.823
tors. eta vs tors. theta energy: -21.392
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 77
Temperature: 0.964286
Total energy: -304.793147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.793147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.479675 (E_RNA)
where:
Base-Base interactions energy: -219.902
where: short stacking energy: -79.747
Base-Backbone interact. energy: -0.233
local terms energy: -85.344859
where:
bonds (distance) C4'-P energy: -20.229
bonds (distance) P-C4' energy: -19.557
flat angles C4'-P-C4' energy: -14.429
flat angles P-C4'-P energy: -12.849
tors. eta vs tors. theta energy: -18.281
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 77
Temperature: 1.028571
Total energy: -293.759963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.759963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.014570 (E_RNA)
where:
Base-Base interactions energy: -207.972
where: short stacking energy: -85.789
Base-Backbone interact. energy: -0.178
local terms energy: -85.864494
where:
bonds (distance) C4'-P energy: -21.504
bonds (distance) P-C4' energy: -17.502
flat angles C4'-P-C4' energy: -18.205
flat angles P-C4'-P energy: -8.068
tors. eta vs tors. theta energy: -20.584
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: 2
=====================================
Write number: 77
Temperature: 1.092857
Total energy: -265.794470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.794470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.182902 (E_RNA)
where:
Base-Base interactions energy: -183.476
where: short stacking energy: -73.434
Base-Backbone interact. energy: -0.242
local terms energy: -82.464531
where:
bonds (distance) C4'-P energy: -17.656
bonds (distance) P-C4' energy: -18.593
flat angles C4'-P-C4' energy: -15.091
flat angles P-C4'-P energy: -16.911
tors. eta vs tors. theta energy: -14.213
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: 5, replica: 5
=====================================
Write number: 77
Temperature: 1.157143
Total energy: -300.622898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.622898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.703752 (E_RNA)
where:
Base-Base interactions energy: -215.831
where: short stacking energy: -86.075
Base-Backbone interact. energy: -0.235
local terms energy: -84.638282
where:
bonds (distance) C4'-P energy: -14.366
bonds (distance) P-C4' energy: -19.781
flat angles C4'-P-C4' energy: -17.341
flat angles P-C4'-P energy: -16.037
tors. eta vs tors. theta energy: -17.113
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: 77
Temperature: 1.221429
Total energy: -234.574951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.574951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.706917 (E_RNA)
where:
Base-Base interactions energy: -159.274
where: short stacking energy: -58.338
Base-Backbone interact. energy: 1.296
local terms energy: -77.728894
where:
bonds (distance) C4'-P energy: -17.646
bonds (distance) P-C4' energy: -19.205
flat angles C4'-P-C4' energy: -17.862
flat angles P-C4'-P energy: -15.064
tors. eta vs tors. theta energy: -7.953
Dist. restrs. and SS energy: 1.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 77
Temperature: 1.285714
Total energy: -189.850542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.850542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.891868 (E_RNA)
where:
Base-Base interactions energy: -138.934
where: short stacking energy: -54.277
Base-Backbone interact. energy: -1.141
local terms energy: -51.816744
where:
bonds (distance) C4'-P energy: -11.596
bonds (distance) P-C4' energy: -10.992
flat angles C4'-P-C4' energy: -8.716
flat angles P-C4'-P energy: -13.322
tors. eta vs tors. theta energy: -7.191
Dist. restrs. and SS energy: 2.041 (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: 7
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -192.779976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.779976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.336484 (E_RNA)
where:
Base-Base interactions energy: -126.193
where: short stacking energy: -50.672
Base-Backbone interact. energy: -0.642
local terms energy: -71.501230
where:
bonds (distance) C4'-P energy: -18.300
bonds (distance) P-C4' energy: -16.686
flat angles C4'-P-C4' energy: -17.273
flat angles P-C4'-P energy: -7.637
tors. eta vs tors. theta energy: -11.606
Dist. restrs. and SS energy: 5.557 (S_DIST_RNA)
chem. 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: -331.374330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.374330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.591450 (E_RNA)
where:
Base-Base interactions energy: -244.519
where: short stacking energy: -99.668
Base-Backbone interact. energy: -0.385
local terms energy: -86.687542
where:
bonds (distance) C4'-P energy: -18.703
bonds (distance) P-C4' energy: -13.680
flat angles C4'-P-C4' energy: -19.010
flat angles P-C4'-P energy: -12.530
tors. eta vs tors. theta energy: -22.765
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 78
Temperature: 0.964286
Total energy: -299.604016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.604016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.720243 (E_RNA)
where:
Base-Base interactions energy: -223.505
where: short stacking energy: -78.952
Base-Backbone interact. energy: 0.653
local terms energy: -76.868376
where:
bonds (distance) C4'-P energy: -17.596
bonds (distance) P-C4' energy: -14.609
flat angles C4'-P-C4' energy: -20.229
flat angles P-C4'-P energy: -9.933
tors. eta vs tors. theta energy: -14.502
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: 3
=====================================
Write number: 78
Temperature: 1.028571
Total energy: -293.174007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.174007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.416409 (E_RNA)
where:
Base-Base interactions energy: -215.521
where: short stacking energy: -87.655
Base-Backbone interact. energy: 0.354
local terms energy: -78.249791
where:
bonds (distance) C4'-P energy: -11.915
bonds (distance) P-C4' energy: -15.532
flat angles C4'-P-C4' energy: -20.602
flat angles P-C4'-P energy: -14.473
tors. eta vs tors. theta energy: -15.728
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: 2
=====================================
Write number: 78
Temperature: 1.092857
Total energy: -274.604925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.604925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.334461 (E_RNA)
where:
Base-Base interactions energy: -194.849
where: short stacking energy: -76.928
Base-Backbone interact. energy: 0.594
local terms energy: -81.079491
where:
bonds (distance) C4'-P energy: -16.997
bonds (distance) P-C4' energy: -21.998
flat angles C4'-P-C4' energy: -13.604
flat angles P-C4'-P energy: -8.854
tors. eta vs tors. theta energy: -19.626
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 78
Temperature: 1.157143
Total energy: -276.544322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.544322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.772599 (E_RNA)
where:
Base-Base interactions energy: -201.108
where: short stacking energy: -77.773
Base-Backbone interact. energy: -0.674
local terms energy: -74.990311
where:
bonds (distance) C4'-P energy: -11.258
bonds (distance) P-C4' energy: -12.478
flat angles C4'-P-C4' energy: -18.476
flat angles P-C4'-P energy: -13.545
tors. eta vs tors. theta energy: -19.233
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: 6, replica: 1
=====================================
Write number: 78
Temperature: 1.221429
Total energy: -249.547682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.547682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.875973 (E_RNA)
where:
Base-Base interactions energy: -183.300
where: short stacking energy: -56.679
Base-Backbone interact. energy: -1.740
local terms energy: -65.836856
where:
bonds (distance) C4'-P energy: -13.924
bonds (distance) P-C4' energy: -16.680
flat angles C4'-P-C4' energy: -16.802
flat angles P-C4'-P energy: -11.231
tors. eta vs tors. theta energy: -7.201
Dist. restrs. and SS energy: 1.328 (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: 7
=====================================
Write number: 78
Temperature: 1.285714
Total energy: -185.740717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.740717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.452446 (E_RNA)
where:
Base-Base interactions energy: -128.121
where: short stacking energy: -51.971
Base-Backbone interact. energy: -0.435
local terms energy: -64.897153
where:
bonds (distance) C4'-P energy: -16.386
bonds (distance) P-C4' energy: -18.959
flat angles C4'-P-C4' energy: -13.308
flat angles P-C4'-P energy: -11.597
tors. eta vs tors. theta energy: -4.648
Dist. restrs. and SS energy: 7.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -189.029981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.029981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.705757 (E_RNA)
where:
Base-Base interactions energy: -129.646
where: short stacking energy: -43.797
Base-Backbone interact. energy: 1.241
local terms energy: -68.300591
where:
bonds (distance) C4'-P energy: -15.365
bonds (distance) P-C4' energy: -18.695
flat angles C4'-P-C4' energy: -19.678
flat angles P-C4'-P energy: -5.730
tors. eta vs tors. theta energy: -8.832
Dist. restrs. and SS energy: 7.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -338.267417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.267417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.322571 (E_RNA)
where:
Base-Base interactions energy: -244.321
where: short stacking energy: -88.261
Base-Backbone interact. energy: 0.941
local terms energy: -94.943089
where:
bonds (distance) C4'-P energy: -14.710
bonds (distance) P-C4' energy: -21.504
flat angles C4'-P-C4' energy: -18.822
flat angles P-C4'-P energy: -15.892
tors. eta vs tors. theta energy: -24.015
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 79
Temperature: 0.964286
Total energy: -305.842942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.842942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.866753 (E_RNA)
where:
Base-Base interactions energy: -221.473
where: short stacking energy: -79.838
Base-Backbone interact. energy: -0.961
local terms energy: -83.432009
where:
bonds (distance) C4'-P energy: -17.688
bonds (distance) P-C4' energy: -19.239
flat angles C4'-P-C4' energy: -19.746
flat angles P-C4'-P energy: -12.970
tors. eta vs tors. theta energy: -13.789
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 79
Temperature: 1.028571
Total energy: -295.921580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.921580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.991513 (E_RNA)
where:
Base-Base interactions energy: -207.185
where: short stacking energy: -81.111
Base-Backbone interact. energy: -0.147
local terms energy: -88.659447
where:
bonds (distance) C4'-P energy: -14.193
bonds (distance) P-C4' energy: -21.140
flat angles C4'-P-C4' energy: -20.768
flat angles P-C4'-P energy: -16.106
tors. eta vs tors. theta energy: -16.452
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 79
Temperature: 1.092857
Total energy: -302.611255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.611255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.035769 (E_RNA)
where:
Base-Base interactions energy: -209.541
where: short stacking energy: -82.076
Base-Backbone interact. energy: -0.952
local terms energy: -92.543563
where:
bonds (distance) C4'-P energy: -14.334
bonds (distance) P-C4' energy: -21.539
flat angles C4'-P-C4' energy: -20.495
flat angles P-C4'-P energy: -15.625
tors. eta vs tors. theta energy: -20.551
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 79
Temperature: 1.157143
Total energy: -262.540962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.540962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.879861 (E_RNA)
where:
Base-Base interactions energy: -184.102
where: short stacking energy: -64.644
Base-Backbone interact. energy: -0.096
local terms energy: -78.681997
where:
bonds (distance) C4'-P energy: -15.899
bonds (distance) P-C4' energy: -19.736
flat angles C4'-P-C4' energy: -18.348
flat angles P-C4'-P energy: -9.357
tors. eta vs tors. theta energy: -15.342
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: 6, replica: 1
=====================================
Write number: 79
Temperature: 1.221429
Total energy: -255.584034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.584034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.758729 (E_RNA)
where:
Base-Base interactions energy: -178.217
where: short stacking energy: -69.066
Base-Backbone interact. energy: -0.323
local terms energy: -78.218808
where:
bonds (distance) C4'-P energy: -18.743
bonds (distance) P-C4' energy: -18.040
flat angles C4'-P-C4' energy: -19.066
flat angles P-C4'-P energy: -9.155
tors. eta vs tors. theta energy: -13.215
Dist. restrs. and SS energy: 1.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 79
Temperature: 1.285714
Total energy: -191.201837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.201837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.938876 (E_RNA)
where:
Base-Base interactions energy: -140.757
where: short stacking energy: -57.407
Base-Backbone interact. energy: -1.556
local terms energy: -55.625348
where:
bonds (distance) C4'-P energy: -13.071
bonds (distance) P-C4' energy: -7.740
flat angles C4'-P-C4' energy: -15.366
flat angles P-C4'-P energy: -9.326
tors. eta vs tors. theta energy: -10.122
Dist. restrs. and SS energy: 6.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -190.679482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.679482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.489285 (E_RNA)
where:
Base-Base interactions energy: -140.550
where: short stacking energy: -48.112
Base-Backbone interact. energy: -0.281
local terms energy: -55.658876
where:
bonds (distance) C4'-P energy: -15.926
bonds (distance) P-C4' energy: -8.342
flat angles C4'-P-C4' energy: -14.597
flat angles P-C4'-P energy: -7.219
tors. eta vs tors. theta energy: -9.576
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: 1, replica: 8
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -344.844770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.844770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.011379 (E_RNA)
where:
Base-Base interactions energy: -244.562
where: short stacking energy: -98.203
Base-Backbone interact. energy: 0.263
local terms energy: -100.711961
where:
bonds (distance) C4'-P energy: -19.067
bonds (distance) P-C4' energy: -19.048
flat angles C4'-P-C4' energy: -24.160
flat angles P-C4'-P energy: -12.351
tors. eta vs tors. theta energy: -26.086
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 80
Temperature: 0.964286
Total energy: -310.955188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.955188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.286572 (E_RNA)
where:
Base-Base interactions energy: -228.407
where: short stacking energy: -77.742
Base-Backbone interact. energy: -0.902
local terms energy: -81.977508
where:
bonds (distance) C4'-P energy: -12.298
bonds (distance) P-C4' energy: -22.047
flat angles C4'-P-C4' energy: -19.296
flat angles P-C4'-P energy: -9.955
tors. eta vs tors. theta energy: -18.382
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 80
Temperature: 1.028571
Total energy: -310.384207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.384207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.474259 (E_RNA)
where:
Base-Base interactions energy: -224.046
where: short stacking energy: -90.170
Base-Backbone interact. energy: -0.003
local terms energy: -86.425480
where:
bonds (distance) C4'-P energy: -18.087
bonds (distance) P-C4' energy: -17.088
flat angles C4'-P-C4' energy: -19.343
flat angles P-C4'-P energy: -12.816
tors. eta vs tors. theta energy: -19.091
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 80
Temperature: 1.092857
Total energy: -281.519402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.519402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.920113 (E_RNA)
where:
Base-Base interactions energy: -197.320
where: short stacking energy: -75.132
Base-Backbone interact. energy: -0.588
local terms energy: -84.012140
where:
bonds (distance) C4'-P energy: -18.328
bonds (distance) P-C4' energy: -16.050
flat angles C4'-P-C4' energy: -18.753
flat angles P-C4'-P energy: -14.675
tors. eta vs tors. theta energy: -16.206
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: 2
=====================================
Write number: 80
Temperature: 1.157143
Total energy: -268.558212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.558212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.615878 (E_RNA)
where:
Base-Base interactions energy: -199.499
where: short stacking energy: -79.311
Base-Backbone interact. energy: 0.735
local terms energy: -69.851839
where:
bonds (distance) C4'-P energy: -7.258
bonds (distance) P-C4' energy: -15.676
flat angles C4'-P-C4' energy: -18.228
flat angles P-C4'-P energy: -11.724
tors. eta vs tors. theta energy: -16.967
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 80
Temperature: 1.221429
Total energy: -228.592008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.592008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.871284 (E_RNA)
where:
Base-Base interactions energy: -169.146
where: short stacking energy: -60.591
Base-Backbone interact. energy: -0.292
local terms energy: -60.433498
where:
bonds (distance) C4'-P energy: -16.921
bonds (distance) P-C4' energy: -16.906
flat angles C4'-P-C4' energy: -13.391
flat angles P-C4'-P energy: -3.657
tors. eta vs tors. theta energy: -9.558
Dist. restrs. and SS energy: 1.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 80
Temperature: 1.285714
Total energy: -216.627299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.627299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.402010 (E_RNA)
where:
Base-Base interactions energy: -147.740
where: short stacking energy: -64.964
Base-Backbone interact. energy: 1.627
local terms energy: -76.289071
where:
bonds (distance) C4'-P energy: -17.103
bonds (distance) P-C4' energy: -15.406
flat angles C4'-P-C4' energy: -16.133
flat angles P-C4'-P energy: -8.825
tors. eta vs tors. theta energy: -18.822
Dist. restrs. and SS energy: 5.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -198.478483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.478483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.539944 (E_RNA)
where:
Base-Base interactions energy: -144.367
where: short stacking energy: -45.926
Base-Backbone interact. energy: 3.242
local terms energy: -62.415330
where:
bonds (distance) C4'-P energy: -16.847
bonds (distance) P-C4' energy: -20.678
flat angles C4'-P-C4' energy: -12.487
flat angles P-C4'-P energy: -3.036
tors. eta vs tors. theta energy: -9.367
Dist. restrs. and SS energy: 5.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -342.864199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.864199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.909566 (E_RNA)
where:
Base-Base interactions energy: -243.433
where: short stacking energy: -100.683
Base-Backbone interact. energy: -0.265
local terms energy: -99.211880
where:
bonds (distance) C4'-P energy: -16.441
bonds (distance) P-C4' energy: -22.184
flat angles C4'-P-C4' energy: -21.537
flat angles P-C4'-P energy: -13.947
tors. eta vs tors. theta energy: -25.103
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 81
Temperature: 0.964286
Total energy: -314.246123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.246123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.374376 (E_RNA)
where:
Base-Base interactions energy: -221.129
where: short stacking energy: -84.545
Base-Backbone interact. energy: -0.701
local terms energy: -92.544469
where:
bonds (distance) C4'-P energy: -18.251
bonds (distance) P-C4' energy: -19.175
flat angles C4'-P-C4' energy: -20.500
flat angles P-C4'-P energy: -15.886
tors. eta vs tors. theta energy: -18.733
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: 4
=====================================
Write number: 81
Temperature: 1.028571
Total energy: -315.536889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.536889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.831660 (E_RNA)
where:
Base-Base interactions energy: -225.851
where: short stacking energy: -91.841
Base-Backbone interact. energy: 0.005
local terms energy: -89.985791
where:
bonds (distance) C4'-P energy: -18.023
bonds (distance) P-C4' energy: -18.460
flat angles C4'-P-C4' energy: -19.579
flat angles P-C4'-P energy: -12.714
tors. eta vs tors. theta energy: -21.209
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: 4, replica: 2
=====================================
Write number: 81
Temperature: 1.092857
Total energy: -294.517176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.517176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.586832 (E_RNA)
where:
Base-Base interactions energy: -209.562
where: short stacking energy: -83.627
Base-Backbone interact. energy: -1.239
local terms energy: -83.785786
where:
bonds (distance) C4'-P energy: -14.217
bonds (distance) P-C4' energy: -21.112
flat angles C4'-P-C4' energy: -17.571
flat angles P-C4'-P energy: -12.446
tors. eta vs tors. theta energy: -18.440
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: 3
=====================================
Write number: 81
Temperature: 1.157143
Total energy: -273.036934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.036934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.077648 (E_RNA)
where:
Base-Base interactions energy: -195.355
where: short stacking energy: -74.820
Base-Backbone interact. energy: -0.687
local terms energy: -77.034713
where:
bonds (distance) C4'-P energy: -16.677
bonds (distance) P-C4' energy: -18.087
flat angles C4'-P-C4' energy: -14.414
flat angles P-C4'-P energy: -15.207
tors. eta vs tors. theta energy: -12.650
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: 1
=====================================
Write number: 81
Temperature: 1.221429
Total energy: -245.292402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.292402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.868674 (E_RNA)
where:
Base-Base interactions energy: -176.641
where: short stacking energy: -66.960
Base-Backbone interact. energy: -0.252
local terms energy: -69.975472
where:
bonds (distance) C4'-P energy: -9.655
bonds (distance) P-C4' energy: -14.378
flat angles C4'-P-C4' energy: -15.732
flat angles P-C4'-P energy: -13.230
tors. eta vs tors. theta energy: -16.980
Dist. restrs. and SS energy: 1.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 81
Temperature: 1.285714
Total energy: -202.103317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.103317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.091667 (E_RNA)
where:
Base-Base interactions energy: -138.883
where: short stacking energy: -53.856
Base-Backbone interact. energy: -0.185
local terms energy: -67.023937
where:
bonds (distance) C4'-P energy: -14.342
bonds (distance) P-C4' energy: -19.514
flat angles C4'-P-C4' energy: -14.910
flat angles P-C4'-P energy: -6.681
tors. eta vs tors. theta energy: -11.578
Dist. restrs. and SS energy: 3.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -192.360302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.360302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.394144 (E_RNA)
where:
Base-Base interactions energy: -128.223
where: short stacking energy: -43.194
Base-Backbone interact. energy: -0.563
local terms energy: -70.608087
where:
bonds (distance) C4'-P energy: -19.389
bonds (distance) P-C4' energy: -13.306
flat angles C4'-P-C4' energy: -21.692
flat angles P-C4'-P energy: -8.334
tors. eta vs tors. theta energy: -7.887
Dist. restrs. and SS energy: 7.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -326.788028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.788028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.890792 (E_RNA)
where:
Base-Base interactions energy: -228.650
where: short stacking energy: -99.575
Base-Backbone interact. energy: -0.806
local terms energy: -97.434943
where:
bonds (distance) C4'-P energy: -17.211
bonds (distance) P-C4' energy: -19.519
flat angles C4'-P-C4' energy: -23.240
flat angles P-C4'-P energy: -13.280
tors. eta vs tors. theta energy: -24.185
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 82
Temperature: 0.964286
Total energy: -330.102939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.102939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.154790 (E_RNA)
where:
Base-Base interactions energy: -242.145
where: short stacking energy: -88.968
Base-Backbone interact. energy: -0.275
local terms energy: -87.734829
where:
bonds (distance) C4'-P energy: -13.477
bonds (distance) P-C4' energy: -19.033
flat angles C4'-P-C4' energy: -19.908
flat angles P-C4'-P energy: -12.739
tors. eta vs tors. theta energy: -22.578
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: 2
=====================================
Write number: 82
Temperature: 1.028571
Total energy: -288.831953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.831953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.001453 (E_RNA)
where:
Base-Base interactions energy: -209.919
where: short stacking energy: -86.178
Base-Backbone interact. energy: -0.015
local terms energy: -79.067675
where:
bonds (distance) C4'-P energy: -15.889
bonds (distance) P-C4' energy: -8.823
flat angles C4'-P-C4' energy: -20.015
flat angles P-C4'-P energy: -15.623
tors. eta vs tors. theta energy: -18.718
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: 4
=====================================
Write number: 82
Temperature: 1.092857
Total energy: -301.359447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.359447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.788213 (E_RNA)
where:
Base-Base interactions energy: -216.046
where: short stacking energy: -86.357
Base-Backbone interact. energy: -0.418
local terms energy: -85.323684
where:
bonds (distance) C4'-P energy: -16.651
bonds (distance) P-C4' energy: -19.196
flat angles C4'-P-C4' energy: -17.996
flat angles P-C4'-P energy: -9.542
tors. eta vs tors. theta energy: -21.938
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: 5, replica: 1
=====================================
Write number: 82
Temperature: 1.157143
Total energy: -260.718721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.718721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.206681 (E_RNA)
where:
Base-Base interactions energy: -188.538
where: short stacking energy: -76.247
Base-Backbone interact. energy: -0.232
local terms energy: -73.437003
where:
bonds (distance) C4'-P energy: -19.957
bonds (distance) P-C4' energy: -18.400
flat angles C4'-P-C4' energy: -11.037
flat angles P-C4'-P energy: -8.899
tors. eta vs tors. theta energy: -15.145
Dist. restrs. and SS energy: 1.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 82
Temperature: 1.221429
Total energy: -277.201247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.201247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.219186 (E_RNA)
where:
Base-Base interactions energy: -196.627
where: short stacking energy: -75.925
Base-Backbone interact. energy: -0.337
local terms energy: -80.255810
where:
bonds (distance) C4'-P energy: -16.955
bonds (distance) P-C4' energy: -21.426
flat angles C4'-P-C4' energy: -14.606
flat angles P-C4'-P energy: -11.798
tors. eta vs tors. theta energy: -15.471
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 82
Temperature: 1.285714
Total energy: -203.373486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.373486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.571710 (E_RNA)
where:
Base-Base interactions energy: -139.754
where: short stacking energy: -49.886
Base-Backbone interact. energy: -1.266
local terms energy: -64.551272
where:
bonds (distance) C4'-P energy: -19.123
bonds (distance) P-C4' energy: -12.875
flat angles C4'-P-C4' energy: -12.298
flat angles P-C4'-P energy: -11.584
tors. eta vs tors. theta energy: -8.672
Dist. restrs. and SS energy: 2.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -215.052375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.052375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.566498 (E_RNA)
where:
Base-Base interactions energy: -157.829
where: short stacking energy: -58.966
Base-Backbone interact. energy: 0.967
local terms energy: -58.704620
where:
bonds (distance) C4'-P energy: -15.778
bonds (distance) P-C4' energy: -16.750
flat angles C4'-P-C4' energy: -7.641
flat angles P-C4'-P energy: -3.187
tors. eta vs tors. theta energy: -15.349
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -333.327846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.327846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.398190 (E_RNA)
where:
Base-Base interactions energy: -234.151
where: short stacking energy: -103.635
Base-Backbone interact. energy: -0.479
local terms energy: -98.768609
where:
bonds (distance) C4'-P energy: -17.883
bonds (distance) P-C4' energy: -20.443
flat angles C4'-P-C4' energy: -19.960
flat angles P-C4'-P energy: -14.892
tors. eta vs tors. theta energy: -25.591
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: 83
Temperature: 0.964286
Total energy: -311.042474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.042474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.165079 (E_RNA)
where:
Base-Base interactions energy: -220.836
where: short stacking energy: -94.437
Base-Backbone interact. energy: 1.365
local terms energy: -91.693650
where:
bonds (distance) C4'-P energy: -16.939
bonds (distance) P-C4' energy: -21.612
flat angles C4'-P-C4' energy: -22.559
flat angles P-C4'-P energy: -13.358
tors. eta vs tors. theta energy: -17.226
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 83
Temperature: 1.028571
Total energy: -319.168493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.168493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.168493 (E_RNA)
where:
Base-Base interactions energy: -230.717
where: short stacking energy: -85.860
Base-Backbone interact. energy: -0.157
local terms energy: -88.295276
where:
bonds (distance) C4'-P energy: -13.201
bonds (distance) P-C4' energy: -17.540
flat angles C4'-P-C4' energy: -22.313
flat angles P-C4'-P energy: -14.541
tors. eta vs tors. theta energy: -20.700
Dist. restrs. and SS energy: 0.000 (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: 83
Temperature: 1.092857
Total energy: -290.764893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.764893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.164802 (E_RNA)
where:
Base-Base interactions energy: -211.242
where: short stacking energy: -80.747
Base-Backbone interact. energy: -0.223
local terms energy: -79.699542
where:
bonds (distance) C4'-P energy: -14.935
bonds (distance) P-C4' energy: -18.610
flat angles C4'-P-C4' energy: -16.624
flat angles P-C4'-P energy: -11.709
tors. eta vs tors. theta energy: -17.822
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: 1
=====================================
Write number: 83
Temperature: 1.157143
Total energy: -252.212307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.212307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.339284 (E_RNA)
where:
Base-Base interactions energy: -186.655
where: short stacking energy: -72.108
Base-Backbone interact. energy: -0.134
local terms energy: -66.550188
where:
bonds (distance) C4'-P energy: -17.848
bonds (distance) P-C4' energy: -13.311
flat angles C4'-P-C4' energy: -15.033
flat angles P-C4'-P energy: -6.091
tors. eta vs tors. theta energy: -14.267
Dist. restrs. and SS energy: 1.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 83
Temperature: 1.221429
Total energy: -257.821409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.821409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.282043 (E_RNA)
where:
Base-Base interactions energy: -181.329
where: short stacking energy: -74.475
Base-Backbone interact. energy: -0.341
local terms energy: -76.612098
where:
bonds (distance) C4'-P energy: -14.159
bonds (distance) P-C4' energy: -12.957
flat angles C4'-P-C4' energy: -21.422
flat angles P-C4'-P energy: -14.706
tors. eta vs tors. theta energy: -13.368
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: 7, replica: 7
=====================================
Write number: 83
Temperature: 1.285714
Total energy: -211.019377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.019377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.004204 (E_RNA)
where:
Base-Base interactions energy: -148.305
where: short stacking energy: -62.625
Base-Backbone interact. energy: 3.212
local terms energy: -68.911381
where:
bonds (distance) C4'-P energy: -14.107
bonds (distance) P-C4' energy: -22.067
flat angles C4'-P-C4' energy: -13.897
flat angles P-C4'-P energy: -10.056
tors. eta vs tors. theta energy: -8.785
Dist. restrs. and SS energy: 2.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -209.147941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.147941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.451978 (E_RNA)
where:
Base-Base interactions energy: -149.399
where: short stacking energy: -64.536
Base-Backbone interact. energy: -0.383
local terms energy: -60.669400
where:
bonds (distance) C4'-P energy: -10.511
bonds (distance) P-C4' energy: -13.294
flat angles C4'-P-C4' energy: -12.381
flat angles P-C4'-P energy: -9.668
tors. eta vs tors. theta energy: -14.815
Dist. restrs. and SS energy: 1.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -300.365261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.365261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.496550 (E_RNA)
where:
Base-Base interactions energy: -211.509
where: short stacking energy: -84.621
Base-Backbone interact. energy: 2.602
local terms energy: -91.589518
where:
bonds (distance) C4'-P energy: -19.256
bonds (distance) P-C4' energy: -18.429
flat angles C4'-P-C4' energy: -19.911
flat angles P-C4'-P energy: -13.436
tors. eta vs tors. theta energy: -20.558
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: 5
=====================================
Write number: 84
Temperature: 0.964286
Total energy: -309.870645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.870645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.976736 (E_RNA)
where:
Base-Base interactions energy: -218.019
where: short stacking energy: -86.298
Base-Backbone interact. energy: -0.600
local terms energy: -91.358295
where:
bonds (distance) C4'-P energy: -16.337
bonds (distance) P-C4' energy: -21.348
flat angles C4'-P-C4' energy: -22.725
flat angles P-C4'-P energy: -17.333
tors. eta vs tors. theta energy: -13.616
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: 8
=====================================
Write number: 84
Temperature: 1.028571
Total energy: -326.676803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.676803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.876397 (E_RNA)
where:
Base-Base interactions energy: -234.350
where: short stacking energy: -97.364
Base-Backbone interact. energy: -0.333
local terms energy: -92.193486
where:
bonds (distance) C4'-P energy: -19.227
bonds (distance) P-C4' energy: -15.326
flat angles C4'-P-C4' energy: -21.390
flat angles P-C4'-P energy: -14.575
tors. eta vs tors. theta energy: -21.676
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 84
Temperature: 1.092857
Total energy: -294.232336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.232336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.423911 (E_RNA)
where:
Base-Base interactions energy: -215.243
where: short stacking energy: -78.844
Base-Backbone interact. energy: -1.249
local terms energy: -77.931852
where:
bonds (distance) C4'-P energy: -12.296
bonds (distance) P-C4' energy: -17.433
flat angles C4'-P-C4' energy: -14.869
flat angles P-C4'-P energy: -14.666
tors. eta vs tors. theta energy: -18.668
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: 3
=====================================
Write number: 84
Temperature: 1.157143
Total energy: -282.632862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.632862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.753818 (E_RNA)
where:
Base-Base interactions energy: -193.686
where: short stacking energy: -72.042
Base-Backbone interact. energy: -0.399
local terms energy: -88.669171
where:
bonds (distance) C4'-P energy: -16.371
bonds (distance) P-C4' energy: -21.761
flat angles C4'-P-C4' energy: -20.422
flat angles P-C4'-P energy: -13.149
tors. eta vs tors. theta energy: -16.965
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 84
Temperature: 1.221429
Total energy: -237.505559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.505559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.280315 (E_RNA)
where:
Base-Base interactions energy: -169.775
where: short stacking energy: -58.367
Base-Backbone interact. energy: -0.903
local terms energy: -67.602779
where:
bonds (distance) C4'-P energy: -16.131
bonds (distance) P-C4' energy: -12.831
flat angles C4'-P-C4' energy: -17.095
flat angles P-C4'-P energy: -8.638
tors. eta vs tors. theta energy: -12.908
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 84
Temperature: 1.285714
Total energy: -199.298965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.298965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.879065 (E_RNA)
where:
Base-Base interactions energy: -146.894
where: short stacking energy: -39.856
Base-Backbone interact. energy: -0.157
local terms energy: -55.827839
where:
bonds (distance) C4'-P energy: -5.244
bonds (distance) P-C4' energy: -18.375
flat angles C4'-P-C4' energy: -16.746
flat angles P-C4'-P energy: -7.346
tors. eta vs tors. theta energy: -8.117
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: 7
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -211.223884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.223884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.963514 (E_RNA)
where:
Base-Base interactions energy: -155.000
where: short stacking energy: -61.321
Base-Backbone interact. energy: -0.652
local terms energy: -61.312372
where:
bonds (distance) C4'-P energy: -19.239
bonds (distance) P-C4' energy: -5.050
flat angles C4'-P-C4' energy: -14.764
flat angles P-C4'-P energy: -13.138
tors. eta vs tors. theta energy: -9.122
Dist. restrs. and SS energy: 5.740 (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: 2
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -303.416140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.416140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.504403 (E_RNA)
where:
Base-Base interactions energy: -213.844
where: short stacking energy: -90.221
Base-Backbone interact. energy: -0.123
local terms energy: -89.537133
where:
bonds (distance) C4'-P energy: -18.735
bonds (distance) P-C4' energy: -20.136
flat angles C4'-P-C4' energy: -18.664
flat angles P-C4'-P energy: -14.245
tors. eta vs tors. theta energy: -17.757
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: 85
Temperature: 0.964286
Total energy: -328.868839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.868839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.898702 (E_RNA)
where:
Base-Base interactions energy: -232.461
where: short stacking energy: -83.550
Base-Backbone interact. energy: -1.316
local terms energy: -95.121809
where:
bonds (distance) C4'-P energy: -19.115
bonds (distance) P-C4' energy: -20.176
flat angles C4'-P-C4' energy: -20.395
flat angles P-C4'-P energy: -16.934
tors. eta vs tors. theta energy: -18.503
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 85
Temperature: 1.028571
Total energy: -312.435625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.435625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.490759 (E_RNA)
where:
Base-Base interactions energy: -222.389
where: short stacking energy: -90.113
Base-Backbone interact. energy: -1.035
local terms energy: -89.066930
where:
bonds (distance) C4'-P energy: -17.605
bonds (distance) P-C4' energy: -18.333
flat angles C4'-P-C4' energy: -24.364
flat angles P-C4'-P energy: -9.533
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: 4, replica: 3
=====================================
Write number: 85
Temperature: 1.092857
Total energy: -286.893046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.893046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.928199 (E_RNA)
where:
Base-Base interactions energy: -207.390
where: short stacking energy: -78.541
Base-Backbone interact. energy: -0.619
local terms energy: -78.918779
where:
bonds (distance) C4'-P energy: -19.836
bonds (distance) P-C4' energy: -13.452
flat angles C4'-P-C4' energy: -18.202
flat angles P-C4'-P energy: -10.583
tors. eta vs tors. theta energy: -16.846
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: 85
Temperature: 1.157143
Total energy: -298.324868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.324868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.467399 (E_RNA)
where:
Base-Base interactions energy: -213.684
where: short stacking energy: -74.273
Base-Backbone interact. energy: -0.339
local terms energy: -84.444624
where:
bonds (distance) C4'-P energy: -21.533
bonds (distance) P-C4' energy: -18.439
flat angles C4'-P-C4' energy: -14.517
flat angles P-C4'-P energy: -14.940
tors. eta vs tors. theta energy: -15.016
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 85
Temperature: 1.221429
Total energy: -215.373161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.373161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.903603 (E_RNA)
where:
Base-Base interactions energy: -152.703
where: short stacking energy: -55.372
Base-Backbone interact. energy: -0.460
local terms energy: -63.741075
where:
bonds (distance) C4'-P energy: -16.894
bonds (distance) P-C4' energy: -17.385
flat angles C4'-P-C4' energy: -10.455
flat angles P-C4'-P energy: -12.321
tors. eta vs tors. theta energy: -6.686
Dist. restrs. and SS energy: 1.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 85
Temperature: 1.285714
Total energy: -240.274621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.274621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.927642 (E_RNA)
where:
Base-Base interactions energy: -163.935
where: short stacking energy: -59.987
Base-Backbone interact. energy: -0.225
local terms energy: -76.767493
where:
bonds (distance) C4'-P energy: -12.453
bonds (distance) P-C4' energy: -21.725
flat angles C4'-P-C4' energy: -14.395
flat angles P-C4'-P energy: -8.432
tors. eta vs tors. theta energy: -19.763
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -206.775958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.775958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.562922 (E_RNA)
where:
Base-Base interactions energy: -147.794
where: short stacking energy: -47.628
Base-Backbone interact. energy: 1.163
local terms energy: -62.932522
where:
bonds (distance) C4'-P energy: -8.361
bonds (distance) P-C4' energy: -17.992
flat angles C4'-P-C4' energy: -13.323
flat angles P-C4'-P energy: -10.003
tors. eta vs tors. theta energy: -13.253
Dist. restrs. and SS energy: 2.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -321.224469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.224469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.247781 (E_RNA)
where:
Base-Base interactions energy: -223.824
where: short stacking energy: -84.524
Base-Backbone interact. energy: -1.820
local terms energy: -95.603937
where:
bonds (distance) C4'-P energy: -20.021
bonds (distance) P-C4' energy: -21.988
flat angles C4'-P-C4' energy: -17.596
flat angles P-C4'-P energy: -14.180
tors. eta vs tors. theta energy: -21.818
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: 86
Temperature: 0.964286
Total energy: -298.570288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.570288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.723148 (E_RNA)
where:
Base-Base interactions energy: -217.056
where: short stacking energy: -90.108
Base-Backbone interact. energy: 0.150
local terms energy: -81.816878
where:
bonds (distance) C4'-P energy: -12.420
bonds (distance) P-C4' energy: -18.359
flat angles C4'-P-C4' energy: -17.868
flat angles P-C4'-P energy: -14.340
tors. eta vs tors. theta energy: -18.829
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: 5
=====================================
Write number: 86
Temperature: 1.028571
Total energy: -303.664586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.664586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.867588 (E_RNA)
where:
Base-Base interactions energy: -210.888
where: short stacking energy: -77.082
Base-Backbone interact. energy: -1.600
local terms energy: -91.379490
where:
bonds (distance) C4'-P energy: -19.277
bonds (distance) P-C4' energy: -20.323
flat angles C4'-P-C4' energy: -18.906
flat angles P-C4'-P energy: -15.598
tors. eta vs tors. theta energy: -17.276
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 86
Temperature: 1.092857
Total energy: -283.321436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.321436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.450930 (E_RNA)
where:
Base-Base interactions energy: -198.757
where: short stacking energy: -71.496
Base-Backbone interact. energy: -0.302
local terms energy: -84.391903
where:
bonds (distance) C4'-P energy: -18.764
bonds (distance) P-C4' energy: -21.957
flat angles C4'-P-C4' energy: -16.373
flat angles P-C4'-P energy: -16.708
tors. eta vs tors. theta energy: -10.590
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: 4
=====================================
Write number: 86
Temperature: 1.157143
Total energy: -288.120852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.120852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.511162 (E_RNA)
where:
Base-Base interactions energy: -214.496
where: short stacking energy: -79.418
Base-Backbone interact. energy: -0.004
local terms energy: -74.011263
where:
bonds (distance) C4'-P energy: -15.744
bonds (distance) P-C4' energy: -17.711
flat angles C4'-P-C4' energy: -14.058
flat angles P-C4'-P energy: -11.697
tors. eta vs tors. theta energy: -14.802
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: 6
=====================================
Write number: 86
Temperature: 1.221429
Total energy: -207.617334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.617334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.628527 (E_RNA)
where:
Base-Base interactions energy: -146.670
where: short stacking energy: -59.654
Base-Backbone interact. energy: 0.595
local terms energy: -63.553809
where:
bonds (distance) C4'-P energy: -14.084
bonds (distance) P-C4' energy: -16.847
flat angles C4'-P-C4' energy: -16.988
flat angles P-C4'-P energy: -8.924
tors. eta vs tors. theta energy: -6.711
Dist. restrs. and SS energy: 2.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 86
Temperature: 1.285714
Total energy: -241.772656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.772656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.807422 (E_RNA)
where:
Base-Base interactions energy: -161.811
where: short stacking energy: -64.023
Base-Backbone interact. energy: -1.289
local terms energy: -80.706929
where:
bonds (distance) C4'-P energy: -13.946
bonds (distance) P-C4' energy: -21.204
flat angles C4'-P-C4' energy: -15.955
flat angles P-C4'-P energy: -12.194
tors. eta vs tors. theta energy: -17.409
Dist. restrs. and SS energy: 2.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -228.134645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.134645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.479312 (E_RNA)
where:
Base-Base interactions energy: -160.428
where: short stacking energy: -51.094
Base-Backbone interact. energy: -0.183
local terms energy: -69.868359
where:
bonds (distance) C4'-P energy: -14.832
bonds (distance) P-C4' energy: -13.884
flat angles C4'-P-C4' energy: -15.948
flat angles P-C4'-P energy: -12.633
tors. eta vs tors. theta energy: -12.572
Dist. restrs. and SS energy: 2.345 (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: 8
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -312.587407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.587407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.600136 (E_RNA)
where:
Base-Base interactions energy: -226.159
where: short stacking energy: -86.731
Base-Backbone interact. energy: -0.316
local terms energy: -86.124487
where:
bonds (distance) C4'-P energy: -14.856
bonds (distance) P-C4' energy: -21.458
flat angles C4'-P-C4' energy: -16.156
flat angles P-C4'-P energy: -13.331
tors. eta vs tors. theta energy: -20.324
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: 5
=====================================
Write number: 87
Temperature: 0.964286
Total energy: -308.660749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.660749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.687226 (E_RNA)
where:
Base-Base interactions energy: -215.839
where: short stacking energy: -83.093
Base-Backbone interact. energy: -1.517
local terms energy: -91.330509
where:
bonds (distance) C4'-P energy: -21.421
bonds (distance) P-C4' energy: -20.412
flat angles C4'-P-C4' energy: -16.719
flat angles P-C4'-P energy: -14.424
tors. eta vs tors. theta energy: -18.354
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: 2
=====================================
Write number: 87
Temperature: 1.028571
Total energy: -287.956348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.956348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.118167 (E_RNA)
where:
Base-Base interactions energy: -197.535
where: short stacking energy: -72.773
Base-Backbone interact. energy: -0.403
local terms energy: -90.180082
where:
bonds (distance) C4'-P energy: -21.335
bonds (distance) P-C4' energy: -20.228
flat angles C4'-P-C4' energy: -19.120
flat angles P-C4'-P energy: -14.846
tors. eta vs tors. theta energy: -14.651
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: 4
=====================================
Write number: 87
Temperature: 1.092857
Total energy: -286.243840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.243840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.858095 (E_RNA)
where:
Base-Base interactions energy: -204.592
where: short stacking energy: -69.949
Base-Backbone interact. energy: -1.853
local terms energy: -80.413581
where:
bonds (distance) C4'-P energy: -14.383
bonds (distance) P-C4' energy: -19.875
flat angles C4'-P-C4' energy: -17.283
flat angles P-C4'-P energy: -10.450
tors. eta vs tors. theta energy: -18.423
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: 5, replica: 3
=====================================
Write number: 87
Temperature: 1.157143
Total energy: -274.133936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.133936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.271030 (E_RNA)
where:
Base-Base interactions energy: -189.172
where: short stacking energy: -74.339
Base-Backbone interact. energy: 0.070
local terms energy: -85.168644
where:
bonds (distance) C4'-P energy: -14.994
bonds (distance) P-C4' energy: -19.184
flat angles C4'-P-C4' energy: -17.002
flat angles P-C4'-P energy: -17.837
tors. eta vs tors. theta energy: -16.152
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 87
Temperature: 1.221429
Total energy: -272.300254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.300254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.878761 (E_RNA)
where:
Base-Base interactions energy: -187.308
where: short stacking energy: -84.802
Base-Backbone interact. energy: 0.168
local terms energy: -85.738970
where:
bonds (distance) C4'-P energy: -19.728
bonds (distance) P-C4' energy: -19.508
flat angles C4'-P-C4' energy: -16.928
flat angles P-C4'-P energy: -10.393
tors. eta vs tors. theta energy: -19.182
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: 7, replica: 6
=====================================
Write number: 87
Temperature: 1.285714
Total energy: -236.160629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.160629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.431959 (E_RNA)
where:
Base-Base interactions energy: -172.612
where: short stacking energy: -52.028
Base-Backbone interact. energy: -1.413
local terms energy: -63.407847
where:
bonds (distance) C4'-P energy: -17.048
bonds (distance) P-C4' energy: -19.294
flat angles C4'-P-C4' energy: -14.875
flat angles P-C4'-P energy: -4.611
tors. eta vs tors. theta energy: -7.581
Dist. restrs. and SS energy: 1.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -215.354027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.354027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.043687 (E_RNA)
where:
Base-Base interactions energy: -150.405
where: short stacking energy: -58.238
Base-Backbone interact. energy: -1.810
local terms energy: -66.828648
where:
bonds (distance) C4'-P energy: -16.250
bonds (distance) P-C4' energy: -15.126
flat angles C4'-P-C4' energy: -14.135
flat angles P-C4'-P energy: -8.006
tors. eta vs tors. theta energy: -13.311
Dist. restrs. and SS energy: 3.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -323.943069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.943069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.972192 (E_RNA)
where:
Base-Base interactions energy: -229.189
where: short stacking energy: -88.436
Base-Backbone interact. energy: -1.328
local terms energy: -93.455402
where:
bonds (distance) C4'-P energy: -18.859
bonds (distance) P-C4' energy: -18.936
flat angles C4'-P-C4' energy: -23.384
flat angles P-C4'-P energy: -13.641
tors. eta vs tors. theta energy: -18.636
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 88
Temperature: 0.964286
Total energy: -311.096467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.096467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.119329 (E_RNA)
where:
Base-Base interactions energy: -219.273
where: short stacking energy: -89.126
Base-Backbone interact. energy: -1.262
local terms energy: -90.584658
where:
bonds (distance) C4'-P energy: -20.767
bonds (distance) P-C4' energy: -20.782
flat angles C4'-P-C4' energy: -19.889
flat angles P-C4'-P energy: -9.116
tors. eta vs tors. theta energy: -20.031
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 88
Temperature: 1.028571
Total energy: -282.130181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.130181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.408382 (E_RNA)
where:
Base-Base interactions energy: -191.826
where: short stacking energy: -66.762
Base-Backbone interact. energy: -1.760
local terms energy: -88.822477
where:
bonds (distance) C4'-P energy: -19.326
bonds (distance) P-C4' energy: -20.961
flat angles C4'-P-C4' energy: -19.895
flat angles P-C4'-P energy: -12.276
tors. eta vs tors. theta energy: -16.364
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 88
Temperature: 1.092857
Total energy: -285.422276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.422276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.588872 (E_RNA)
where:
Base-Base interactions energy: -203.454
where: short stacking energy: -72.832
Base-Backbone interact. energy: -0.709
local terms energy: -81.426044
where:
bonds (distance) C4'-P energy: -19.417
bonds (distance) P-C4' energy: -20.957
flat angles C4'-P-C4' energy: -14.951
flat angles P-C4'-P energy: -10.617
tors. eta vs tors. theta energy: -15.484
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 88
Temperature: 1.157143
Total energy: -288.498236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.498236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.693931 (E_RNA)
where:
Base-Base interactions energy: -203.315
where: short stacking energy: -83.560
Base-Backbone interact. energy: -0.382
local terms energy: -84.996402
where:
bonds (distance) C4'-P energy: -17.309
bonds (distance) P-C4' energy: -20.977
flat angles C4'-P-C4' energy: -18.273
flat angles P-C4'-P energy: -10.743
tors. eta vs tors. theta energy: -17.695
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 88
Temperature: 1.221429
Total energy: -259.930909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.930909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.785871 (E_RNA)
where:
Base-Base interactions energy: -179.409
where: short stacking energy: -81.404
Base-Backbone interact. energy: -0.593
local terms energy: -80.783571
where:
bonds (distance) C4'-P energy: -17.351
bonds (distance) P-C4' energy: -14.951
flat angles C4'-P-C4' energy: -19.191
flat angles P-C4'-P energy: -8.136
tors. eta vs tors. theta energy: -21.154
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: 6
=====================================
Write number: 88
Temperature: 1.285714
Total energy: -213.793799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.793799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.412507 (E_RNA)
where:
Base-Base interactions energy: -148.041
where: short stacking energy: -54.107
Base-Backbone interact. energy: -0.293
local terms energy: -68.078709
where:
bonds (distance) C4'-P energy: -16.192
bonds (distance) P-C4' energy: -18.976
flat angles C4'-P-C4' energy: -14.089
flat angles P-C4'-P energy: -10.174
tors. eta vs tors. theta energy: -8.648
Dist. restrs. and SS energy: 2.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -223.076105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.076105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.732515 (E_RNA)
where:
Base-Base interactions energy: -166.628
where: short stacking energy: -66.384
Base-Backbone interact. energy: -0.296
local terms energy: -56.807939
where:
bonds (distance) C4'-P energy: -11.196
bonds (distance) P-C4' energy: -20.710
flat angles C4'-P-C4' energy: -11.515
flat angles P-C4'-P energy: -1.554
tors. eta vs tors. theta energy: -11.833
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: 1, replica: 8
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -326.210564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.210564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.218272 (E_RNA)
where:
Base-Base interactions energy: -232.221
where: short stacking energy: -90.064
Base-Backbone interact. energy: -0.755
local terms energy: -93.241533
where:
bonds (distance) C4'-P energy: -19.240
bonds (distance) P-C4' energy: -21.251
flat angles C4'-P-C4' energy: -19.027
flat angles P-C4'-P energy: -12.807
tors. eta vs tors. theta energy: -20.917
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: 89
Temperature: 0.964286
Total energy: -300.114166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.114166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.309715 (E_RNA)
where:
Base-Base interactions energy: -212.774
where: short stacking energy: -79.740
Base-Backbone interact. energy: -0.345
local terms energy: -87.190882
where:
bonds (distance) C4'-P energy: -20.184
bonds (distance) P-C4' energy: -21.760
flat angles C4'-P-C4' energy: -18.642
flat angles P-C4'-P energy: -10.660
tors. eta vs tors. theta energy: -15.945
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: 4
=====================================
Write number: 89
Temperature: 1.028571
Total energy: -288.765217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.765217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.004968 (E_RNA)
where:
Base-Base interactions energy: -209.527
where: short stacking energy: -80.356
Base-Backbone interact. energy: -1.432
local terms energy: -78.046779
where:
bonds (distance) C4'-P energy: -19.687
bonds (distance) P-C4' energy: -14.620
flat angles C4'-P-C4' energy: -18.744
flat angles P-C4'-P energy: -7.434
tors. eta vs tors. theta energy: -17.562
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 89
Temperature: 1.092857
Total energy: -287.115376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.115376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.120059 (E_RNA)
where:
Base-Base interactions energy: -204.505
where: short stacking energy: -81.576
Base-Backbone interact. energy: -0.603
local terms energy: -82.011394
where:
bonds (distance) C4'-P energy: -20.714
bonds (distance) P-C4' energy: -13.262
flat angles C4'-P-C4' energy: -19.648
flat angles P-C4'-P energy: -13.053
tors. eta vs tors. theta energy: -15.335
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: 2
=====================================
Write number: 89
Temperature: 1.157143
Total energy: -266.916382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.916382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.077058 (E_RNA)
where:
Base-Base interactions energy: -193.709
where: short stacking energy: -64.589
Base-Backbone interact. energy: -0.104
local terms energy: -73.263592
where:
bonds (distance) C4'-P energy: -13.820
bonds (distance) P-C4' energy: -14.669
flat angles C4'-P-C4' energy: -20.764
flat angles P-C4'-P energy: -10.523
tors. eta vs tors. theta energy: -13.487
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 89
Temperature: 1.221429
Total energy: -248.216187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.216187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.082768 (E_RNA)
where:
Base-Base interactions energy: -166.449
where: short stacking energy: -68.964
Base-Backbone interact. energy: -1.353
local terms energy: -81.280178
where:
bonds (distance) C4'-P energy: -15.142
bonds (distance) P-C4' energy: -19.877
flat angles C4'-P-C4' energy: -19.729
flat angles P-C4'-P energy: -12.941
tors. eta vs tors. theta energy: -13.591
Dist. restrs. and SS energy: 0.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 89
Temperature: 1.285714
Total energy: -206.543879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.543879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.633324 (E_RNA)
where:
Base-Base interactions energy: -140.343
where: short stacking energy: -49.400
Base-Backbone interact. energy: -0.358
local terms energy: -66.932311
where:
bonds (distance) C4'-P energy: -14.024
bonds (distance) P-C4' energy: -19.026
flat angles C4'-P-C4' energy: -11.770
flat angles P-C4'-P energy: -10.974
tors. eta vs tors. theta energy: -11.139
Dist. restrs. and SS energy: 1.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -217.214244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.214244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.927239 (E_RNA)
where:
Base-Base interactions energy: -149.428
where: short stacking energy: -57.917
Base-Backbone interact. energy: 0.043
local terms energy: -71.542791
where:
bonds (distance) C4'-P energy: -16.121
bonds (distance) P-C4' energy: -19.636
flat angles C4'-P-C4' energy: -15.935
flat angles P-C4'-P energy: -8.294
tors. eta vs tors. theta energy: -11.557
Dist. restrs. and SS energy: 3.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -315.884160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.884160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.029718 (E_RNA)
where:
Base-Base interactions energy: -236.546
where: short stacking energy: -84.481
Base-Backbone interact. energy: -0.389
local terms energy: -79.094788
where:
bonds (distance) C4'-P energy: -12.501
bonds (distance) P-C4' energy: -19.348
flat angles C4'-P-C4' energy: -19.079
flat angles P-C4'-P energy: -12.793
tors. eta vs tors. theta energy: -15.373
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: 5
=====================================
Write number: 90
Temperature: 0.964286
Total energy: -293.602830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.602830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.770746 (E_RNA)
where:
Base-Base interactions energy: -202.401
where: short stacking energy: -77.126
Base-Backbone interact. energy: -1.240
local terms energy: -90.129975
where:
bonds (distance) C4'-P energy: -14.004
bonds (distance) P-C4' energy: -21.941
flat angles C4'-P-C4' energy: -23.518
flat angles P-C4'-P energy: -15.294
tors. eta vs tors. theta energy: -15.373
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: 90
Temperature: 1.028571
Total energy: -295.616249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.616249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.616249 (E_RNA)
where:
Base-Base interactions energy: -212.771
where: short stacking energy: -77.931
Base-Backbone interact. energy: -0.247
local terms energy: -82.598318
where:
bonds (distance) C4'-P energy: -14.989
bonds (distance) P-C4' energy: -16.774
flat angles C4'-P-C4' energy: -18.902
flat angles P-C4'-P energy: -12.344
tors. eta vs tors. theta energy: -19.589
Dist. restrs. and SS energy: -0.000 (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: 90
Temperature: 1.092857
Total energy: -284.835978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.835978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.440833 (E_RNA)
where:
Base-Base interactions energy: -200.819
where: short stacking energy: -80.919
Base-Backbone interact. energy: 1.386
local terms energy: -86.007458
where:
bonds (distance) C4'-P energy: -18.482
bonds (distance) P-C4' energy: -18.182
flat angles C4'-P-C4' energy: -21.606
flat angles P-C4'-P energy: -8.427
tors. eta vs tors. theta energy: -19.311
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 90
Temperature: 1.157143
Total energy: -277.437617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.437617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.749102 (E_RNA)
where:
Base-Base interactions energy: -196.727
where: short stacking energy: -76.003
Base-Backbone interact. energy: 0.249
local terms energy: -81.271394
where:
bonds (distance) C4'-P energy: -12.200
bonds (distance) P-C4' energy: -18.323
flat angles C4'-P-C4' energy: -19.149
flat angles P-C4'-P energy: -14.041
tors. eta vs tors. theta energy: -17.558
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 90
Temperature: 1.221429
Total energy: -247.426443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.426443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.219352 (E_RNA)
where:
Base-Base interactions energy: -167.886
where: short stacking energy: -72.323
Base-Backbone interact. energy: -0.766
local terms energy: -80.566868
where:
bonds (distance) C4'-P energy: -16.030
bonds (distance) P-C4' energy: -17.617
flat angles C4'-P-C4' energy: -20.788
flat angles P-C4'-P energy: -9.394
tors. eta vs tors. theta energy: -16.738
Dist. restrs. and SS energy: 1.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 90
Temperature: 1.285714
Total energy: -199.361150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.361150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.999273 (E_RNA)
where:
Base-Base interactions energy: -133.376
where: short stacking energy: -57.548
Base-Backbone interact. energy: 0.014
local terms energy: -68.636933
where:
bonds (distance) C4'-P energy: -16.183
bonds (distance) P-C4' energy: -19.523
flat angles C4'-P-C4' energy: -17.063
flat angles P-C4'-P energy: -4.679
tors. eta vs tors. theta energy: -11.189
Dist. restrs. and SS energy: 2.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -206.040856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.040856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.119696 (E_RNA)
where:
Base-Base interactions energy: -157.966
where: short stacking energy: -52.296
Base-Backbone interact. energy: -0.420
local terms energy: -50.733076
where:
bonds (distance) C4'-P energy: -13.456
bonds (distance) P-C4' energy: -13.205
flat angles C4'-P-C4' energy: -14.390
flat angles P-C4'-P energy: -4.226
tors. eta vs tors. theta energy: -5.456
Dist. restrs. and SS energy: 3.079 (S_DIST_RNA)
chem. 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: -319.072888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.072888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.143665 (E_RNA)
where:
Base-Base interactions energy: -229.612
where: short stacking energy: -86.726
Base-Backbone interact. energy: -0.493
local terms energy: -89.038703
where:
bonds (distance) C4'-P energy: -17.508
bonds (distance) P-C4' energy: -18.919
flat angles C4'-P-C4' energy: -23.893
flat angles P-C4'-P energy: -10.505
tors. eta vs tors. theta energy: -18.214
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: 5
=====================================
Write number: 91
Temperature: 0.964286
Total energy: -303.609400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.609400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.738544 (E_RNA)
where:
Base-Base interactions energy: -215.760
where: short stacking energy: -78.347
Base-Backbone interact. energy: -0.630
local terms energy: -87.347768
where:
bonds (distance) C4'-P energy: -12.234
bonds (distance) P-C4' energy: -21.432
flat angles C4'-P-C4' energy: -18.762
flat angles P-C4'-P energy: -16.398
tors. eta vs tors. theta energy: -18.522
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: 3
=====================================
Write number: 91
Temperature: 1.028571
Total energy: -297.103384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.103384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.488046 (E_RNA)
where:
Base-Base interactions energy: -202.861
where: short stacking energy: -83.491
Base-Backbone interact. energy: -0.130
local terms energy: -94.496637
where:
bonds (distance) C4'-P energy: -20.234
bonds (distance) P-C4' energy: -20.895
flat angles C4'-P-C4' energy: -20.035
flat angles P-C4'-P energy: -12.419
tors. eta vs tors. theta energy: -20.915
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: 91
Temperature: 1.092857
Total energy: -293.706569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.706569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.844179 (E_RNA)
where:
Base-Base interactions energy: -217.268
where: short stacking energy: -85.203
Base-Backbone interact. energy: -0.550
local terms energy: -76.026556
where:
bonds (distance) C4'-P energy: -12.964
bonds (distance) P-C4' energy: -21.101
flat angles C4'-P-C4' energy: -17.997
flat angles P-C4'-P energy: -6.654
tors. eta vs tors. theta energy: -17.311
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 91
Temperature: 1.157143
Total energy: -260.788969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.788969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.877748 (E_RNA)
where:
Base-Base interactions energy: -186.580
where: short stacking energy: -73.678
Base-Backbone interact. energy: -0.402
local terms energy: -74.895498
where:
bonds (distance) C4'-P energy: -16.419
bonds (distance) P-C4' energy: -20.819
flat angles C4'-P-C4' energy: -14.424
flat angles P-C4'-P energy: -3.780
tors. eta vs tors. theta energy: -19.453
Dist. restrs. and SS energy: 1.089 (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: 6
=====================================
Write number: 91
Temperature: 1.221429
Total energy: -225.281585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.281585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.484133 (E_RNA)
where:
Base-Base interactions energy: -149.374
where: short stacking energy: -60.367
Base-Backbone interact. energy: -0.671
local terms energy: -79.438214
where:
bonds (distance) C4'-P energy: -19.737
bonds (distance) P-C4' energy: -21.792
flat angles C4'-P-C4' energy: -13.870
flat angles P-C4'-P energy: -11.103
tors. eta vs tors. theta energy: -12.936
Dist. restrs. and SS energy: 4.203 (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: 1
=====================================
Write number: 91
Temperature: 1.285714
Total energy: -251.654412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.654412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.415967 (E_RNA)
where:
Base-Base interactions energy: -165.936
where: short stacking energy: -68.132
Base-Backbone interact. energy: -0.030
local terms energy: -86.450799
where:
bonds (distance) C4'-P energy: -19.746
bonds (distance) P-C4' energy: -17.899
flat angles C4'-P-C4' energy: -19.321
flat angles P-C4'-P energy: -14.118
tors. eta vs tors. theta energy: -15.367
Dist. restrs. and SS energy: 0.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -199.325694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.325694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.118971 (E_RNA)
where:
Base-Base interactions energy: -135.749
where: short stacking energy: -52.844
Base-Backbone interact. energy: -0.519
local terms energy: -66.850874
where:
bonds (distance) C4'-P energy: -19.799
bonds (distance) P-C4' energy: -18.783
flat angles C4'-P-C4' energy: -15.407
flat angles P-C4'-P energy: -1.488
tors. eta vs tors. theta energy: -11.373
Dist. restrs. and SS energy: 3.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -324.239382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.239382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.240898 (E_RNA)
where:
Base-Base interactions energy: -224.030
where: short stacking energy: -91.512
Base-Backbone interact. energy: 0.160
local terms energy: -100.370825
where:
bonds (distance) C4'-P energy: -20.100
bonds (distance) P-C4' energy: -22.482
flat angles C4'-P-C4' energy: -21.528
flat angles P-C4'-P energy: -13.704
tors. eta vs tors. theta energy: -22.557
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: 92
Temperature: 0.964286
Total energy: -316.246900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.246900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.286451 (E_RNA)
where:
Base-Base interactions energy: -221.359
where: short stacking energy: -94.380
Base-Backbone interact. energy: -0.955
local terms energy: -93.972275
where:
bonds (distance) C4'-P energy: -17.207
bonds (distance) P-C4' energy: -19.587
flat angles C4'-P-C4' energy: -20.356
flat angles P-C4'-P energy: -11.273
tors. eta vs tors. theta energy: -25.549
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: 3
=====================================
Write number: 92
Temperature: 1.028571
Total energy: -294.120802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.120802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.250450 (E_RNA)
where:
Base-Base interactions energy: -207.955
where: short stacking energy: -83.084
Base-Backbone interact. energy: 1.172
local terms energy: -87.467098
where:
bonds (distance) C4'-P energy: -20.854
bonds (distance) P-C4' energy: -12.784
flat angles C4'-P-C4' energy: -20.556
flat angles P-C4'-P energy: -13.092
tors. eta vs tors. theta energy: -20.181
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: 2
=====================================
Write number: 92
Temperature: 1.092857
Total energy: -276.692129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.692129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.732509 (E_RNA)
where:
Base-Base interactions energy: -189.766
where: short stacking energy: -72.557
Base-Backbone interact. energy: -0.200
local terms energy: -86.767072
where:
bonds (distance) C4'-P energy: -21.431
bonds (distance) P-C4' energy: -23.011
flat angles C4'-P-C4' energy: -16.027
flat angles P-C4'-P energy: -10.828
tors. eta vs tors. theta energy: -15.471
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: 4
=====================================
Write number: 92
Temperature: 1.157143
Total energy: -263.021217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.021217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.240085 (E_RNA)
where:
Base-Base interactions energy: -188.540
where: short stacking energy: -73.968
Base-Backbone interact. energy: -0.845
local terms energy: -73.854841
where:
bonds (distance) C4'-P energy: -15.061
bonds (distance) P-C4' energy: -14.691
flat angles C4'-P-C4' energy: -15.608
flat angles P-C4'-P energy: -11.887
tors. eta vs tors. theta energy: -16.608
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 92
Temperature: 1.221429
Total energy: -208.358618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.358618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.350733 (E_RNA)
where:
Base-Base interactions energy: -149.680
where: short stacking energy: -51.560
Base-Backbone interact. energy: -0.483
local terms energy: -63.187244
where:
bonds (distance) C4'-P energy: -15.290
bonds (distance) P-C4' energy: -14.349
flat angles C4'-P-C4' energy: -17.402
flat angles P-C4'-P energy: -6.752
tors. eta vs tors. theta energy: -9.393
Dist. restrs. and SS energy: 4.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 92
Temperature: 1.285714
Total energy: -265.972087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.972087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.561613 (E_RNA)
where:
Base-Base interactions energy: -190.757
where: short stacking energy: -72.229
Base-Backbone interact. energy: -0.276
local terms energy: -75.529004
where:
bonds (distance) C4'-P energy: -12.772
bonds (distance) P-C4' energy: -14.708
flat angles C4'-P-C4' energy: -17.912
flat angles P-C4'-P energy: -13.848
tors. eta vs tors. theta energy: -16.289
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -190.241862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.241862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.997979 (E_RNA)
where:
Base-Base interactions energy: -135.311
where: short stacking energy: -47.370
Base-Backbone interact. energy: -0.585
local terms energy: -60.102291
where:
bonds (distance) C4'-P energy: -18.653
bonds (distance) P-C4' energy: -13.910
flat angles C4'-P-C4' energy: -16.001
flat angles P-C4'-P energy: -6.190
tors. eta vs tors. theta energy: -5.349
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: 1, replica: 8
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -325.759613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.759613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.006349 (E_RNA)
where:
Base-Base interactions energy: -226.927
where: short stacking energy: -85.293
Base-Backbone interact. energy: -1.076
local terms energy: -98.003897
where:
bonds (distance) C4'-P energy: -21.450
bonds (distance) P-C4' energy: -22.395
flat angles C4'-P-C4' energy: -22.171
flat angles P-C4'-P energy: -13.028
tors. eta vs tors. theta energy: -18.960
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: 5
=====================================
Write number: 93
Temperature: 0.964286
Total energy: -315.965478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.965478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.087443 (E_RNA)
where:
Base-Base interactions energy: -216.993
where: short stacking energy: -85.784
Base-Backbone interact. energy: -0.708
local terms energy: -98.385531
where:
bonds (distance) C4'-P energy: -17.889
bonds (distance) P-C4' energy: -21.033
flat angles C4'-P-C4' energy: -22.387
flat angles P-C4'-P energy: -15.127
tors. eta vs tors. theta energy: -21.949
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: 93
Temperature: 1.028571
Total energy: -292.127799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.127799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.258643 (E_RNA)
where:
Base-Base interactions energy: -205.575
where: short stacking energy: -79.027
Base-Backbone interact. energy: -0.038
local terms energy: -86.645753
where:
bonds (distance) C4'-P energy: -18.432
bonds (distance) P-C4' energy: -18.316
flat angles C4'-P-C4' energy: -19.548
flat angles P-C4'-P energy: -13.754
tors. eta vs tors. theta energy: -16.596
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: 2
=====================================
Write number: 93
Temperature: 1.092857
Total energy: -293.518512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.518512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.056244 (E_RNA)
where:
Base-Base interactions energy: -206.543
where: short stacking energy: -82.679
Base-Backbone interact. energy: -0.467
local terms energy: -87.046251
where:
bonds (distance) C4'-P energy: -20.379
bonds (distance) P-C4' energy: -15.599
flat angles C4'-P-C4' energy: -22.648
flat angles P-C4'-P energy: -14.240
tors. eta vs tors. theta energy: -14.180
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 93
Temperature: 1.157143
Total energy: -232.415084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.415084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.720098 (E_RNA)
where:
Base-Base interactions energy: -162.056
where: short stacking energy: -63.409
Base-Backbone interact. energy: -0.246
local terms energy: -72.418749
where:
bonds (distance) C4'-P energy: -18.109
bonds (distance) P-C4' energy: -20.094
flat angles C4'-P-C4' energy: -20.581
flat angles P-C4'-P energy: -3.483
tors. eta vs tors. theta energy: -10.152
Dist. restrs. and SS energy: 2.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 93
Temperature: 1.221429
Total energy: -263.801114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.801114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.207380 (E_RNA)
where:
Base-Base interactions energy: -186.505
where: short stacking energy: -70.008
Base-Backbone interact. energy: -1.137
local terms energy: -76.564506
where:
bonds (distance) C4'-P energy: -11.331
bonds (distance) P-C4' energy: -19.843
flat angles C4'-P-C4' energy: -19.652
flat angles P-C4'-P energy: -9.337
tors. eta vs tors. theta energy: -16.401
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 93
Temperature: 1.285714
Total energy: -217.130221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.130221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.447437 (E_RNA)
where:
Base-Base interactions energy: -149.907
where: short stacking energy: -57.960
Base-Backbone interact. energy: -0.896
local terms energy: -67.644304
where:
bonds (distance) C4'-P energy: -13.923
bonds (distance) P-C4' energy: -20.284
flat angles C4'-P-C4' energy: -14.367
flat angles P-C4'-P energy: -8.199
tors. eta vs tors. theta energy: -10.870
Dist. restrs. and SS energy: 1.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -198.113513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.113513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.479678 (E_RNA)
where:
Base-Base interactions energy: -137.407
where: short stacking energy: -50.392
Base-Backbone interact. energy: -0.060
local terms energy: -62.013413
where:
bonds (distance) C4'-P energy: -15.573
bonds (distance) P-C4' energy: -15.566
flat angles C4'-P-C4' energy: -12.501
flat angles P-C4'-P energy: -9.392
tors. eta vs tors. theta energy: -8.982
Dist. restrs. and SS energy: 1.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -327.224943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.224943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.233232 (E_RNA)
where:
Base-Base interactions energy: -231.970
where: short stacking energy: -93.053
Base-Backbone interact. energy: -0.141
local terms energy: -95.122759
where:
bonds (distance) C4'-P energy: -20.047
bonds (distance) P-C4' energy: -17.198
flat angles C4'-P-C4' energy: -19.960
flat angles P-C4'-P energy: -15.353
tors. eta vs tors. theta energy: -22.565
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: 8
=====================================
Write number: 94
Temperature: 0.964286
Total energy: -329.345102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.345102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.477143 (E_RNA)
where:
Base-Base interactions energy: -232.695
where: short stacking energy: -93.188
Base-Backbone interact. energy: -0.237
local terms energy: -96.545584
where:
bonds (distance) C4'-P energy: -20.226
bonds (distance) P-C4' energy: -22.011
flat angles C4'-P-C4' energy: -21.516
flat angles P-C4'-P energy: -11.490
tors. eta vs tors. theta energy: -21.303
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: 2
=====================================
Write number: 94
Temperature: 1.028571
Total energy: -293.652868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.652868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.711171 (E_RNA)
where:
Base-Base interactions energy: -201.249
where: short stacking energy: -72.304
Base-Backbone interact. energy: -0.516
local terms energy: -91.945813
where:
bonds (distance) C4'-P energy: -18.072
bonds (distance) P-C4' energy: -22.018
flat angles C4'-P-C4' energy: -20.137
flat angles P-C4'-P energy: -14.333
tors. eta vs tors. theta energy: -17.386
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: 94
Temperature: 1.092857
Total energy: -279.887568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.887568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.220981 (E_RNA)
where:
Base-Base interactions energy: -197.350
where: short stacking energy: -73.891
Base-Backbone interact. energy: -0.248
local terms energy: -82.622844
where:
bonds (distance) C4'-P energy: -17.877
bonds (distance) P-C4' energy: -19.283
flat angles C4'-P-C4' energy: -15.809
flat angles P-C4'-P energy: -12.742
tors. eta vs tors. theta energy: -16.911
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: 5, replica: 4
=====================================
Write number: 94
Temperature: 1.157143
Total energy: -263.935964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.935964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.004145 (E_RNA)
where:
Base-Base interactions energy: -194.272
where: short stacking energy: -64.006
Base-Backbone interact. energy: -0.970
local terms energy: -68.761921
where:
bonds (distance) C4'-P energy: -15.002
bonds (distance) P-C4' energy: -18.177
flat angles C4'-P-C4' energy: -17.881
flat angles P-C4'-P energy: -6.054
tors. eta vs tors. theta energy: -11.648
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 94
Temperature: 1.221429
Total energy: -236.402461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.402461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.927706 (E_RNA)
where:
Base-Base interactions energy: -164.627
where: short stacking energy: -61.109
Base-Backbone interact. energy: -0.125
local terms energy: -73.175549
where:
bonds (distance) C4'-P energy: -16.988
bonds (distance) P-C4' energy: -16.210
flat angles C4'-P-C4' energy: -19.531
flat angles P-C4'-P energy: -8.322
tors. eta vs tors. theta energy: -12.125
Dist. restrs. and SS energy: 1.525 (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: 7
=====================================
Write number: 94
Temperature: 1.285714
Total energy: -223.935165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.935165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.193330 (E_RNA)
where:
Base-Base interactions energy: -156.948
where: short stacking energy: -58.998
Base-Backbone interact. energy: -0.115
local terms energy: -72.130053
where:
bonds (distance) C4'-P energy: -16.540
bonds (distance) P-C4' energy: -18.516
flat angles C4'-P-C4' energy: -18.626
flat angles P-C4'-P energy: -6.100
tors. eta vs tors. theta energy: -12.347
Dist. restrs. and SS energy: 5.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -198.838606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.838606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.298122 (E_RNA)
where:
Base-Base interactions energy: -133.879
where: short stacking energy: -50.537
Base-Backbone interact. energy: -0.288
local terms energy: -66.131518
where:
bonds (distance) C4'-P energy: -15.492
bonds (distance) P-C4' energy: -18.532
flat angles C4'-P-C4' energy: -17.812
flat angles P-C4'-P energy: -5.660
tors. eta vs tors. theta energy: -8.636
Dist. restrs. and SS energy: 1.460 (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: 5
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -325.649471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.649471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.737141 (E_RNA)
where:
Base-Base interactions energy: -225.220
where: short stacking energy: -90.589
Base-Backbone interact. energy: -0.116
local terms energy: -100.400791
where:
bonds (distance) C4'-P energy: -20.058
bonds (distance) P-C4' energy: -21.053
flat angles C4'-P-C4' energy: -18.296
flat angles P-C4'-P energy: -16.804
tors. eta vs tors. theta energy: -24.190
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: 95
Temperature: 0.964286
Total energy: -326.007052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.007052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.085379 (E_RNA)
where:
Base-Base interactions energy: -229.818
where: short stacking energy: -84.445
Base-Backbone interact. energy: -0.090
local terms energy: -96.177345
where:
bonds (distance) C4'-P energy: -16.780
bonds (distance) P-C4' energy: -20.055
flat angles C4'-P-C4' energy: -20.830
flat angles P-C4'-P energy: -17.880
tors. eta vs tors. theta energy: -20.632
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: 95
Temperature: 1.028571
Total energy: -289.268759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.268759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.489328 (E_RNA)
where:
Base-Base interactions energy: -207.799
where: short stacking energy: -85.688
Base-Backbone interact. energy: 0.581
local terms energy: -82.271644
where:
bonds (distance) C4'-P energy: -19.545
bonds (distance) P-C4' energy: -22.010
flat angles C4'-P-C4' energy: -16.023
flat angles P-C4'-P energy: -8.694
tors. eta vs tors. theta energy: -15.999
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 95
Temperature: 1.092857
Total energy: -243.270503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.270503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.771282 (E_RNA)
where:
Base-Base interactions energy: -164.265
where: short stacking energy: -56.960
Base-Backbone interact. energy: -1.286
local terms energy: -78.220883
where:
bonds (distance) C4'-P energy: -19.815
bonds (distance) P-C4' energy: -18.921
flat angles C4'-P-C4' energy: -13.445
flat angles P-C4'-P energy: -10.009
tors. eta vs tors. theta energy: -16.030
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 95
Temperature: 1.157143
Total energy: -279.176596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.176596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.307948 (E_RNA)
where:
Base-Base interactions energy: -211.902
where: short stacking energy: -83.861
Base-Backbone interact. energy: -0.221
local terms energy: -67.185754
where:
bonds (distance) C4'-P energy: -15.796
bonds (distance) P-C4' energy: -11.438
flat angles C4'-P-C4' energy: -19.889
flat angles P-C4'-P energy: -7.513
tors. eta vs tors. theta energy: -12.550
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: 1
=====================================
Write number: 95
Temperature: 1.221429
Total energy: -249.418852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.418852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.587973 (E_RNA)
where:
Base-Base interactions energy: -180.997
where: short stacking energy: -64.982
Base-Backbone interact. energy: -0.178
local terms energy: -68.412488
where:
bonds (distance) C4'-P energy: -14.541
bonds (distance) P-C4' energy: -20.148
flat angles C4'-P-C4' energy: -13.807
flat angles P-C4'-P energy: -7.288
tors. eta vs tors. theta energy: -12.630
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: 7, replica: 7
=====================================
Write number: 95
Temperature: 1.285714
Total energy: -212.816122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.816122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.298643 (E_RNA)
where:
Base-Base interactions energy: -142.003
where: short stacking energy: -57.248
Base-Backbone interact. energy: -0.212
local terms energy: -73.083136
where:
bonds (distance) C4'-P energy: -14.802
bonds (distance) P-C4' energy: -21.303
flat angles C4'-P-C4' energy: -17.177
flat angles P-C4'-P energy: -9.362
tors. eta vs tors. theta energy: -10.440
Dist. restrs. and SS energy: 2.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -173.897878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.897878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.896091 (E_RNA)
where:
Base-Base interactions energy: -122.492
where: short stacking energy: -49.096
Base-Backbone interact. energy: 2.144
local terms energy: -60.547391
where:
bonds (distance) C4'-P energy: -15.095
bonds (distance) P-C4' energy: -13.960
flat angles C4'-P-C4' energy: -18.720
flat angles P-C4'-P energy: -8.051
tors. eta vs tors. theta energy: -4.722
Dist. restrs. and SS energy: 6.998 (S_DIST_RNA)
chem. 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: -339.710347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.710347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.710347 (E_RNA)
where:
Base-Base interactions energy: -248.061
where: short stacking energy: -95.212
Base-Backbone interact. energy: 0.041
local terms energy: -91.690289
where:
bonds (distance) C4'-P energy: -20.207
bonds (distance) P-C4' energy: -16.997
flat angles C4'-P-C4' energy: -16.961
flat angles P-C4'-P energy: -14.499
tors. eta vs tors. theta energy: -23.026
Dist. restrs. and SS energy: 0.000 (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: 96
Temperature: 0.964286
Total energy: -321.397145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.397145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.516241 (E_RNA)
where:
Base-Base interactions energy: -231.530
where: short stacking energy: -93.967
Base-Backbone interact. energy: 0.770
local terms energy: -90.756551
where:
bonds (distance) C4'-P energy: -15.992
bonds (distance) P-C4' energy: -17.753
flat angles C4'-P-C4' energy: -20.557
flat angles P-C4'-P energy: -15.092
tors. eta vs tors. theta energy: -21.363
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: 2
=====================================
Write number: 96
Temperature: 1.028571
Total energy: -297.176238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.176238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.185799 (E_RNA)
where:
Base-Base interactions energy: -207.821
where: short stacking energy: -92.339
Base-Backbone interact. energy: -0.011
local terms energy: -89.353738
where:
bonds (distance) C4'-P energy: -15.518
bonds (distance) P-C4' energy: -21.569
flat angles C4'-P-C4' energy: -18.526
flat angles P-C4'-P energy: -14.691
tors. eta vs tors. theta energy: -19.049
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: 96
Temperature: 1.092857
Total energy: -248.749408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.749408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.702949 (E_RNA)
where:
Base-Base interactions energy: -171.675
where: short stacking energy: -67.897
Base-Backbone interact. energy: -1.036
local terms energy: -78.991719
where:
bonds (distance) C4'-P energy: -19.774
bonds (distance) P-C4' energy: -15.437
flat angles C4'-P-C4' energy: -18.744
flat angles P-C4'-P energy: -9.981
tors. eta vs tors. theta energy: -15.055
Dist. restrs. and SS energy: 2.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 96
Temperature: 1.157143
Total energy: -281.367371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.367371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.498282 (E_RNA)
where:
Base-Base interactions energy: -202.159
where: short stacking energy: -79.434
Base-Backbone interact. energy: -0.065
local terms energy: -79.274131
where:
bonds (distance) C4'-P energy: -15.897
bonds (distance) P-C4' energy: -16.296
flat angles C4'-P-C4' energy: -19.260
flat angles P-C4'-P energy: -11.440
tors. eta vs tors. theta energy: -16.382
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: 1
=====================================
Write number: 96
Temperature: 1.221429
Total energy: -246.921203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.921203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.361576 (E_RNA)
where:
Base-Base interactions energy: -176.184
where: short stacking energy: -63.310
Base-Backbone interact. energy: -0.674
local terms energy: -70.503597
where:
bonds (distance) C4'-P energy: -16.784
bonds (distance) P-C4' energy: -14.024
flat angles C4'-P-C4' energy: -15.872
flat angles P-C4'-P energy: -11.895
tors. eta vs tors. theta energy: -11.929
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: 7, replica: 6
=====================================
Write number: 96
Temperature: 1.285714
Total energy: -209.298972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.298972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.398800 (E_RNA)
where:
Base-Base interactions energy: -154.006
where: short stacking energy: -56.786
Base-Backbone interact. energy: -0.149
local terms energy: -61.244236
where:
bonds (distance) C4'-P energy: -12.314
bonds (distance) P-C4' energy: -16.949
flat angles C4'-P-C4' energy: -12.768
flat angles P-C4'-P energy: -4.926
tors. eta vs tors. theta energy: -14.288
Dist. restrs. and SS energy: 6.100 (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: 7
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -217.941736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.941736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.144253 (E_RNA)
where:
Base-Base interactions energy: -153.156
where: short stacking energy: -58.101
Base-Backbone interact. energy: -0.339
local terms energy: -69.649283
where:
bonds (distance) C4'-P energy: -9.617
bonds (distance) P-C4' energy: -11.865
flat angles C4'-P-C4' energy: -19.293
flat angles P-C4'-P energy: -11.728
tors. eta vs tors. theta energy: -17.147
Dist. restrs. and SS energy: 5.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -340.124848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.124848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.201526 (E_RNA)
where:
Base-Base interactions energy: -244.197
where: short stacking energy: -90.574
Base-Backbone interact. energy: -1.020
local terms energy: -94.984842
where:
bonds (distance) C4'-P energy: -18.620
bonds (distance) P-C4' energy: -14.805
flat angles C4'-P-C4' energy: -23.940
flat angles P-C4'-P energy: -13.935
tors. eta vs tors. theta energy: -23.684
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 97
Temperature: 0.964286
Total energy: -315.362956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.362956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.485219 (E_RNA)
where:
Base-Base interactions energy: -230.718
where: short stacking energy: -95.283
Base-Backbone interact. energy: -1.323
local terms energy: -83.444236
where:
bonds (distance) C4'-P energy: -16.329
bonds (distance) P-C4' energy: -15.787
flat angles C4'-P-C4' energy: -19.682
flat angles P-C4'-P energy: -12.090
tors. eta vs tors. theta energy: -19.556
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 97
Temperature: 1.028571
Total energy: -293.426353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.426353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.579530 (E_RNA)
where:
Base-Base interactions energy: -210.000
where: short stacking energy: -93.035
Base-Backbone interact. energy: -0.321
local terms energy: -83.258333
where:
bonds (distance) C4'-P energy: -15.664
bonds (distance) P-C4' energy: -15.931
flat angles C4'-P-C4' energy: -17.330
flat angles P-C4'-P energy: -13.747
tors. eta vs tors. theta energy: -20.587
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 97
Temperature: 1.092857
Total energy: -283.783346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.783346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.887212 (E_RNA)
where:
Base-Base interactions energy: -204.251
where: short stacking energy: -70.747
Base-Backbone interact. energy: -0.530
local terms energy: -79.105873
where:
bonds (distance) C4'-P energy: -19.803
bonds (distance) P-C4' energy: -22.774
flat angles C4'-P-C4' energy: -8.398
flat angles P-C4'-P energy: -12.887
tors. eta vs tors. theta energy: -15.244
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: 4
=====================================
Write number: 97
Temperature: 1.157143
Total energy: -234.882949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.882949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.370235 (E_RNA)
where:
Base-Base interactions energy: -160.634
where: short stacking energy: -56.733
Base-Backbone interact. energy: -0.926
local terms energy: -75.810335
where:
bonds (distance) C4'-P energy: -12.448
bonds (distance) P-C4' energy: -17.893
flat angles C4'-P-C4' energy: -21.250
flat angles P-C4'-P energy: -11.048
tors. eta vs tors. theta energy: -13.171
Dist. restrs. and SS energy: 2.487 (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: 1
=====================================
Write number: 97
Temperature: 1.221429
Total energy: -256.780845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.780845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.059501 (E_RNA)
where:
Base-Base interactions energy: -192.754
where: short stacking energy: -69.234
Base-Backbone interact. energy: -0.228
local terms energy: -64.077807
where:
bonds (distance) C4'-P energy: -11.365
bonds (distance) P-C4' energy: -19.315
flat angles C4'-P-C4' energy: -10.500
flat angles P-C4'-P energy: -10.247
tors. eta vs tors. theta energy: -12.650
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: 7, replica: 6
=====================================
Write number: 97
Temperature: 1.285714
Total energy: -228.489256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.489256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.102334 (E_RNA)
where:
Base-Base interactions energy: -161.030
where: short stacking energy: -71.743
Base-Backbone interact. energy: 1.509
local terms energy: -75.581844
where:
bonds (distance) C4'-P energy: -17.848
bonds (distance) P-C4' energy: -19.118
flat angles C4'-P-C4' energy: -18.395
flat angles P-C4'-P energy: -6.836
tors. eta vs tors. theta energy: -13.386
Dist. restrs. and SS energy: 6.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -204.415375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.415375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.798521 (E_RNA)
where:
Base-Base interactions energy: -137.354
where: short stacking energy: -53.936
Base-Backbone interact. energy: -1.512
local terms energy: -69.932306
where:
bonds (distance) C4'-P energy: -17.252
bonds (distance) P-C4' energy: -19.449
flat angles C4'-P-C4' energy: -10.237
flat angles P-C4'-P energy: -10.507
tors. eta vs tors. theta energy: -12.488
Dist. restrs. and SS energy: 4.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -352.542397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.542397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.542397 (E_RNA)
where:
Base-Base interactions energy: -255.671
where: short stacking energy: -104.617
Base-Backbone interact. energy: -0.247
local terms energy: -96.624288
where:
bonds (distance) C4'-P energy: -20.572
bonds (distance) P-C4' energy: -19.380
flat angles C4'-P-C4' energy: -16.161
flat angles P-C4'-P energy: -17.215
tors. eta vs tors. theta energy: -23.296
Dist. restrs. and SS energy: 0.000 (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: 98
Temperature: 0.964286
Total energy: -322.218400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.218400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.218400 (E_RNA)
where:
Base-Base interactions energy: -233.778
where: short stacking energy: -88.001
Base-Backbone interact. energy: -0.498
local terms energy: -87.941865
where:
bonds (distance) C4'-P energy: -11.742
bonds (distance) P-C4' energy: -21.703
flat angles C4'-P-C4' energy: -24.440
flat angles P-C4'-P energy: -10.761
tors. eta vs tors. theta energy: -19.295
Dist. restrs. and SS energy: 0.000 (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: 98
Temperature: 1.028571
Total energy: -275.273778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.273778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.325939 (E_RNA)
where:
Base-Base interactions energy: -200.877
where: short stacking energy: -73.454
Base-Backbone interact. energy: -0.320
local terms energy: -74.129234
where:
bonds (distance) C4'-P energy: -16.256
bonds (distance) P-C4' energy: -18.873
flat angles C4'-P-C4' energy: -15.588
flat angles P-C4'-P energy: -12.049
tors. eta vs tors. theta energy: -11.363
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: 2
=====================================
Write number: 98
Temperature: 1.092857
Total energy: -285.928450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.928450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.429565 (E_RNA)
where:
Base-Base interactions energy: -198.537
where: short stacking energy: -81.797
Base-Backbone interact. energy: -0.178
local terms energy: -87.715203
where:
bonds (distance) C4'-P energy: -17.742
bonds (distance) P-C4' energy: -18.183
flat angles C4'-P-C4' energy: -20.048
flat angles P-C4'-P energy: -12.600
tors. eta vs tors. theta energy: -19.142
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 98
Temperature: 1.157143
Total energy: -258.264326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.264326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.662852 (E_RNA)
where:
Base-Base interactions energy: -194.886
where: short stacking energy: -64.525
Base-Backbone interact. energy: -0.688
local terms energy: -63.089056
where:
bonds (distance) C4'-P energy: -11.028
bonds (distance) P-C4' energy: -12.946
flat angles C4'-P-C4' energy: -17.685
flat angles P-C4'-P energy: -11.758
tors. eta vs tors. theta energy: -9.672
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: 6, replica: 4
=====================================
Write number: 98
Temperature: 1.221429
Total energy: -237.460478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.460478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.134848 (E_RNA)
where:
Base-Base interactions energy: -163.516
where: short stacking energy: -62.070
Base-Backbone interact. energy: -1.789
local terms energy: -76.830348
where:
bonds (distance) C4'-P energy: -14.696
bonds (distance) P-C4' energy: -17.918
flat angles C4'-P-C4' energy: -18.486
flat angles P-C4'-P energy: -10.211
tors. eta vs tors. theta energy: -15.519
Dist. restrs. and SS energy: 4.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 98
Temperature: 1.285714
Total energy: -215.696751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.696751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.553698 (E_RNA)
where:
Base-Base interactions energy: -145.924
where: short stacking energy: -59.172
Base-Backbone interact. energy: -0.902
local terms energy: -76.727830
where:
bonds (distance) C4'-P energy: -21.529
bonds (distance) P-C4' energy: -19.605
flat angles C4'-P-C4' energy: -11.943
flat angles P-C4'-P energy: -8.879
tors. eta vs tors. theta energy: -14.772
Dist. restrs. and SS energy: 7.857 (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: 6
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -189.794920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.794920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.336926 (E_RNA)
where:
Base-Base interactions energy: -129.920
where: short stacking energy: -48.536
Base-Backbone interact. energy: -0.467
local terms energy: -69.950458
where:
bonds (distance) C4'-P energy: -13.700
bonds (distance) P-C4' energy: -18.751
flat angles C4'-P-C4' energy: -16.879
flat angles P-C4'-P energy: -11.225
tors. eta vs tors. theta energy: -9.395
Dist. restrs. and SS energy: 10.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -348.998701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.998701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.170981 (E_RNA)
where:
Base-Base interactions energy: -245.426
where: short stacking energy: -100.803
Base-Backbone interact. energy: -0.434
local terms energy: -103.310997
where:
bonds (distance) C4'-P energy: -22.502
bonds (distance) P-C4' energy: -22.346
flat angles C4'-P-C4' energy: -20.640
flat angles P-C4'-P energy: -13.770
tors. eta vs tors. theta energy: -24.052
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: 5
=====================================
Write number: 99
Temperature: 0.964286
Total energy: -324.053929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.053929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.131445 (E_RNA)
where:
Base-Base interactions energy: -229.764
where: short stacking energy: -97.344
Base-Backbone interact. energy: 0.211
local terms energy: -94.578791
where:
bonds (distance) C4'-P energy: -18.707
bonds (distance) P-C4' energy: -20.624
flat angles C4'-P-C4' energy: -19.006
flat angles P-C4'-P energy: -13.998
tors. eta vs tors. theta energy: -22.244
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: 3
=====================================
Write number: 99
Temperature: 1.028571
Total energy: -272.304889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.304889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.345346 (E_RNA)
where:
Base-Base interactions energy: -196.477
where: short stacking energy: -69.243
Base-Backbone interact. energy: -0.197
local terms energy: -75.671806
where:
bonds (distance) C4'-P energy: -14.729
bonds (distance) P-C4' energy: -18.681
flat angles C4'-P-C4' energy: -18.498
flat angles P-C4'-P energy: -10.315
tors. eta vs tors. theta energy: -13.448
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 99
Temperature: 1.092857
Total energy: -279.913741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.913741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.247148 (E_RNA)
where:
Base-Base interactions energy: -201.677
where: short stacking energy: -75.463
Base-Backbone interact. energy: -0.500
local terms energy: -78.069937
where:
bonds (distance) C4'-P energy: -13.568
bonds (distance) P-C4' energy: -20.813
flat angles C4'-P-C4' energy: -16.651
flat angles P-C4'-P energy: -15.024
tors. eta vs tors. theta energy: -12.015
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: 5, replica: 2
=====================================
Write number: 99
Temperature: 1.157143
Total energy: -280.103044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.103044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.252702 (E_RNA)
where:
Base-Base interactions energy: -197.381
where: short stacking energy: -76.632
Base-Backbone interact. energy: -0.675
local terms energy: -82.196151
where:
bonds (distance) C4'-P energy: -13.424
bonds (distance) P-C4' energy: -21.976
flat angles C4'-P-C4' energy: -17.665
flat angles P-C4'-P energy: -8.921
tors. eta vs tors. theta energy: -20.210
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: 7
=====================================
Write number: 99
Temperature: 1.221429
Total energy: -227.678606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.678606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.075026 (E_RNA)
where:
Base-Base interactions energy: -155.291
where: short stacking energy: -70.516
Base-Backbone interact. energy: -0.345
local terms energy: -81.439578
where:
bonds (distance) C4'-P energy: -15.796
bonds (distance) P-C4' energy: -11.880
flat angles C4'-P-C4' energy: -21.115
flat angles P-C4'-P energy: -12.985
tors. eta vs tors. theta energy: -19.664
Dist. restrs. and SS energy: 9.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 99
Temperature: 1.285714
Total energy: -233.044401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.044401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.049623 (E_RNA)
where:
Base-Base interactions energy: -170.304
where: short stacking energy: -65.365
Base-Backbone interact. energy: 1.410
local terms energy: -66.155758
where:
bonds (distance) C4'-P energy: -15.066
bonds (distance) P-C4' energy: -14.678
flat angles C4'-P-C4' energy: -16.869
flat angles P-C4'-P energy: -4.670
tors. eta vs tors. theta energy: -14.872
Dist. restrs. and SS energy: 2.005 (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: 99
Temperature: 1.350000
Total energy: -186.300389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.300389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.984083 (E_RNA)
where:
Base-Base interactions energy: -127.076
where: short stacking energy: -47.511
Base-Backbone interact. energy: -0.242
local terms energy: -61.666168
where:
bonds (distance) C4'-P energy: -13.103
bonds (distance) P-C4' energy: -19.054
flat angles C4'-P-C4' energy: -13.985
flat angles P-C4'-P energy: -9.175
tors. eta vs tors. theta energy: -6.350
Dist. restrs. and SS energy: 2.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -327.801149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.801149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.850025 (E_RNA)
where:
Base-Base interactions energy: -236.598
where: short stacking energy: -90.534
Base-Backbone interact. energy: 1.112
local terms energy: -92.364704
where:
bonds (distance) C4'-P energy: -15.484
bonds (distance) P-C4' energy: -19.330
flat angles C4'-P-C4' energy: -23.582
flat angles P-C4'-P energy: -14.591
tors. eta vs tors. theta energy: -19.378
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 100
Temperature: 0.964286
Total energy: -333.287228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.287228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.348208 (E_RNA)
where:
Base-Base interactions energy: -241.242
where: short stacking energy: -91.634
Base-Backbone interact. energy: -1.495
local terms energy: -90.611619
where:
bonds (distance) C4'-P energy: -21.126
bonds (distance) P-C4' energy: -19.164
flat angles C4'-P-C4' energy: -14.044
flat angles P-C4'-P energy: -12.249
tors. eta vs tors. theta energy: -24.028
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 100
Temperature: 1.028571
Total energy: -279.137879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.137879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.520351 (E_RNA)
where:
Base-Base interactions energy: -201.342
where: short stacking energy: -65.769
Base-Backbone interact. energy: -0.360
local terms energy: -77.819164
where:
bonds (distance) C4'-P energy: -17.555
bonds (distance) P-C4' energy: -19.854
flat angles C4'-P-C4' energy: -19.442
flat angles P-C4'-P energy: -10.202
tors. eta vs tors. theta energy: -10.765
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 100
Temperature: 1.092857
Total energy: -273.904735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.904735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.003806 (E_RNA)
where:
Base-Base interactions energy: -198.121
where: short stacking energy: -73.257
Base-Backbone interact. energy: -1.228
local terms energy: -74.654556
where:
bonds (distance) C4'-P energy: -9.119
bonds (distance) P-C4' energy: -17.170
flat angles C4'-P-C4' energy: -18.752
flat angles P-C4'-P energy: -13.763
tors. eta vs tors. theta energy: -15.850
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: 2
=====================================
Write number: 100
Temperature: 1.157143
Total energy: -283.368134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.368134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.414488 (E_RNA)
where:
Base-Base interactions energy: -213.050
where: short stacking energy: -73.405
Base-Backbone interact. energy: 5.801
local terms energy: -76.165321
where:
bonds (distance) C4'-P energy: -13.849
bonds (distance) P-C4' energy: -19.287
flat angles C4'-P-C4' energy: -19.944
flat angles P-C4'-P energy: -7.032
tors. eta vs tors. theta energy: -16.053
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: 7
=====================================
Write number: 100
Temperature: 1.221429
Total energy: -233.968439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.968439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.780214 (E_RNA)
where:
Base-Base interactions energy: -169.373
where: short stacking energy: -67.938
Base-Backbone interact. energy: -0.745
local terms energy: -71.662713
where:
bonds (distance) C4'-P energy: -16.326
bonds (distance) P-C4' energy: -13.236
flat angles C4'-P-C4' energy: -22.378
flat angles P-C4'-P energy: -5.538
tors. eta vs tors. theta energy: -14.184
Dist. restrs. and SS energy: 7.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 100
Temperature: 1.285714
Total energy: -266.655019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.655019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.848486 (E_RNA)
where:
Base-Base interactions energy: -185.381
where: short stacking energy: -77.325
Base-Backbone interact. energy: 0.619
local terms energy: -83.086366
where:
bonds (distance) C4'-P energy: -20.571
bonds (distance) P-C4' energy: -20.288
flat angles C4'-P-C4' energy: -16.991
flat angles P-C4'-P energy: -9.059
tors. eta vs tors. theta energy: -16.177
Dist. restrs. and SS energy: 1.193 (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: 4
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -240.751405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.751405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.860541 (E_RNA)
where:
Base-Base interactions energy: -171.843
where: short stacking energy: -70.649
Base-Backbone interact. energy: 1.017
local terms energy: -73.034301
where:
bonds (distance) C4'-P energy: -13.387
bonds (distance) P-C4' energy: -12.213
flat angles C4'-P-C4' energy: -19.310
flat angles P-C4'-P energy: -10.666
tors. eta vs tors. theta energy: -17.459
Dist. restrs. and SS energy: 3.109 (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: 5
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -332.742453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.742453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.742453 (E_RNA)
where:
Base-Base interactions energy: -245.256
where: short stacking energy: -95.640
Base-Backbone interact. energy: -0.485
local terms energy: -87.001296
where:
bonds (distance) C4'-P energy: -10.971
bonds (distance) P-C4' energy: -22.676
flat angles C4'-P-C4' energy: -20.758
flat angles P-C4'-P energy: -12.509
tors. eta vs tors. theta energy: -20.088
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 101
Temperature: 0.964286
Total energy: -342.454057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.454057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.666535 (E_RNA)
where:
Base-Base interactions energy: -246.609
where: short stacking energy: -104.765
Base-Backbone interact. energy: -1.694
local terms energy: -94.363577
where:
bonds (distance) C4'-P energy: -19.514
bonds (distance) P-C4' energy: -17.498
flat angles C4'-P-C4' energy: -21.548
flat angles P-C4'-P energy: -12.923
tors. eta vs tors. theta energy: -22.881
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: 1
=====================================
Write number: 101
Temperature: 1.028571
Total energy: -285.970711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.970711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.092032 (E_RNA)
where:
Base-Base interactions energy: -212.323
where: short stacking energy: -71.715
Base-Backbone interact. energy: -0.144
local terms energy: -73.625012
where:
bonds (distance) C4'-P energy: -22.462
bonds (distance) P-C4' energy: -15.492
flat angles C4'-P-C4' energy: -16.008
flat angles P-C4'-P energy: -9.055
tors. eta vs tors. theta energy: -10.608
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: 101
Temperature: 1.092857
Total energy: -303.983457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.983457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.332777 (E_RNA)
where:
Base-Base interactions energy: -222.259
where: short stacking energy: -80.624
Base-Backbone interact. energy: 0.773
local terms energy: -82.846985
where:
bonds (distance) C4'-P energy: -21.326
bonds (distance) P-C4' energy: -16.432
flat angles C4'-P-C4' energy: -17.155
flat angles P-C4'-P energy: -8.969
tors. eta vs tors. theta energy: -18.966
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: 3
=====================================
Write number: 101
Temperature: 1.157143
Total energy: -268.430651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.430651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.442271 (E_RNA)
where:
Base-Base interactions energy: -199.655
where: short stacking energy: -71.871
Base-Backbone interact. energy: 0.368
local terms energy: -69.155041
where:
bonds (distance) C4'-P energy: -15.448
bonds (distance) P-C4' energy: -11.751
flat angles C4'-P-C4' energy: -18.618
flat angles P-C4'-P energy: -10.215
tors. eta vs tors. theta energy: -13.122
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 101
Temperature: 1.221429
Total energy: -261.320486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.320486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.676831 (E_RNA)
where:
Base-Base interactions energy: -179.229
where: short stacking energy: -67.732
Base-Backbone interact. energy: 0.098
local terms energy: -82.546539
where:
bonds (distance) C4'-P energy: -19.977
bonds (distance) P-C4' energy: -18.104
flat angles C4'-P-C4' energy: -18.004
flat angles P-C4'-P energy: -7.316
tors. eta vs tors. theta energy: -19.146
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 101
Temperature: 1.285714
Total energy: -217.880447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.880447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.355787 (E_RNA)
where:
Base-Base interactions energy: -144.397
where: short stacking energy: -63.716
Base-Backbone interact. energy: -0.404
local terms energy: -77.554781
where:
bonds (distance) C4'-P energy: -14.483
bonds (distance) P-C4' energy: -19.248
flat angles C4'-P-C4' energy: -15.931
flat angles P-C4'-P energy: -12.092
tors. eta vs tors. theta energy: -15.801
Dist. restrs. and SS energy: 4.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -206.397903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.397903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.064294 (E_RNA)
where:
Base-Base interactions energy: -140.198
where: short stacking energy: -56.223
Base-Backbone interact. energy: -0.331
local terms energy: -66.535586
where:
bonds (distance) C4'-P energy: -21.956
bonds (distance) P-C4' energy: -13.339
flat angles C4'-P-C4' energy: -6.759
flat angles P-C4'-P energy: -12.123
tors. eta vs tors. theta energy: -12.359
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: 1, replica: 8
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -336.596655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.596655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.706259 (E_RNA)
where:
Base-Base interactions energy: -245.720
where: short stacking energy: -99.373
Base-Backbone interact. energy: -0.468
local terms energy: -90.517683
where:
bonds (distance) C4'-P energy: -21.186
bonds (distance) P-C4' energy: -17.207
flat angles C4'-P-C4' energy: -18.579
flat angles P-C4'-P energy: -9.166
tors. eta vs tors. theta energy: -24.380
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 102
Temperature: 0.964286
Total energy: -330.093027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.093027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.136563 (E_RNA)
where:
Base-Base interactions energy: -229.491
where: short stacking energy: -85.442
Base-Backbone interact. energy: 0.166
local terms energy: -100.811677
where:
bonds (distance) C4'-P energy: -16.727
bonds (distance) P-C4' energy: -21.404
flat angles C4'-P-C4' energy: -23.130
flat angles P-C4'-P energy: -16.440
tors. eta vs tors. theta energy: -23.112
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 102
Temperature: 1.028571
Total energy: -300.019780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.019780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.103347 (E_RNA)
where:
Base-Base interactions energy: -204.640
where: short stacking energy: -86.759
Base-Backbone interact. energy: 0.706
local terms energy: -96.169272
where:
bonds (distance) C4'-P energy: -21.695
bonds (distance) P-C4' energy: -21.079
flat angles C4'-P-C4' energy: -19.041
flat angles P-C4'-P energy: -15.250
tors. eta vs tors. theta energy: -19.104
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: 1
=====================================
Write number: 102
Temperature: 1.092857
Total energy: -291.831347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.831347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.932597 (E_RNA)
where:
Base-Base interactions energy: -208.095
where: short stacking energy: -73.165
Base-Backbone interact. energy: -0.568
local terms energy: -83.269967
where:
bonds (distance) C4'-P energy: -18.039
bonds (distance) P-C4' energy: -21.874
flat angles C4'-P-C4' energy: -19.948
flat angles P-C4'-P energy: -10.271
tors. eta vs tors. theta energy: -13.137
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 102
Temperature: 1.157143
Total energy: -264.845677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.845677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.010368 (E_RNA)
where:
Base-Base interactions energy: -195.973
where: short stacking energy: -79.244
Base-Backbone interact. energy: -0.972
local terms energy: -68.065746
where:
bonds (distance) C4'-P energy: -5.736
bonds (distance) P-C4' energy: -15.554
flat angles C4'-P-C4' energy: -14.963
flat angles P-C4'-P energy: -13.028
tors. eta vs tors. theta energy: -18.784
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: 3
=====================================
Write number: 102
Temperature: 1.221429
Total energy: -270.634686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.634686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.673184 (E_RNA)
where:
Base-Base interactions energy: -199.555
where: short stacking energy: -70.926
Base-Backbone interact. energy: -0.142
local terms energy: -70.976097
where:
bonds (distance) C4'-P energy: -11.154
bonds (distance) P-C4' energy: -20.494
flat angles C4'-P-C4' energy: -15.777
flat angles P-C4'-P energy: -10.815
tors. eta vs tors. theta energy: -12.736
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: 102
Temperature: 1.285714
Total energy: -230.597820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.597820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.079958 (E_RNA)
where:
Base-Base interactions energy: -154.147
where: short stacking energy: -59.026
Base-Backbone interact. energy: -1.184
local terms energy: -75.748452
where:
bonds (distance) C4'-P energy: -19.836
bonds (distance) P-C4' energy: -16.158
flat angles C4'-P-C4' energy: -15.547
flat angles P-C4'-P energy: -11.268
tors. eta vs tors. theta energy: -12.939
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: 8, replica: 7
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -209.636773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.636773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.748815 (E_RNA)
where:
Base-Base interactions energy: -146.407
where: short stacking energy: -62.269
Base-Backbone interact. energy: -0.114
local terms energy: -67.228691
where:
bonds (distance) C4'-P energy: -6.490
bonds (distance) P-C4' energy: -17.477
flat angles C4'-P-C4' energy: -14.980
flat angles P-C4'-P energy: -14.384
tors. eta vs tors. theta energy: -13.899
Dist. restrs. and SS energy: 4.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -344.717438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.717438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.739956 (E_RNA)
where:
Base-Base interactions energy: -250.296
where: short stacking energy: -102.773
Base-Backbone interact. energy: -0.462
local terms energy: -93.981948
where:
bonds (distance) C4'-P energy: -16.975
bonds (distance) P-C4' energy: -14.561
flat angles C4'-P-C4' energy: -21.101
flat angles P-C4'-P energy: -15.353
tors. eta vs tors. theta energy: -25.991
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: 5
=====================================
Write number: 103
Temperature: 0.964286
Total energy: -322.929084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.929084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.949025 (E_RNA)
where:
Base-Base interactions energy: -227.913
where: short stacking energy: -85.930
Base-Backbone interact. energy: -1.083
local terms energy: -93.952430
where:
bonds (distance) C4'-P energy: -17.251
bonds (distance) P-C4' energy: -22.735
flat angles C4'-P-C4' energy: -21.799
flat angles P-C4'-P energy: -12.300
tors. eta vs tors. theta energy: -19.867
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 103
Temperature: 1.028571
Total energy: -298.644344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.644344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.080928 (E_RNA)
where:
Base-Base interactions energy: -211.864
where: short stacking energy: -86.595
Base-Backbone interact. energy: 0.786
local terms energy: -88.002512
where:
bonds (distance) C4'-P energy: -19.021
bonds (distance) P-C4' energy: -16.198
flat angles C4'-P-C4' energy: -21.871
flat angles P-C4'-P energy: -11.974
tors. eta vs tors. theta energy: -18.939
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 103
Temperature: 1.092857
Total energy: -286.620309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.620309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.698144 (E_RNA)
where:
Base-Base interactions energy: -202.810
where: short stacking energy: -86.132
Base-Backbone interact. energy: -0.489
local terms energy: -83.399819
where:
bonds (distance) C4'-P energy: -13.589
bonds (distance) P-C4' energy: -19.493
flat angles C4'-P-C4' energy: -16.470
flat angles P-C4'-P energy: -12.121
tors. eta vs tors. theta energy: -21.727
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: 103
Temperature: 1.157143
Total energy: -279.081099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.081099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.076271 (E_RNA)
where:
Base-Base interactions energy: -209.483
where: short stacking energy: -73.006
Base-Backbone interact. energy: 2.758
local terms energy: -73.350693
where:
bonds (distance) C4'-P energy: -12.777
bonds (distance) P-C4' energy: -15.844
flat angles C4'-P-C4' energy: -18.636
flat angles P-C4'-P energy: -9.416
tors. eta vs tors. theta energy: -16.678
Dist. restrs. and SS energy: 0.995 (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: 4
=====================================
Write number: 103
Temperature: 1.221429
Total energy: -261.606416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.606416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.032059 (E_RNA)
where:
Base-Base interactions energy: -190.235
where: short stacking energy: -59.693
Base-Backbone interact. energy: -1.148
local terms energy: -70.649042
where:
bonds (distance) C4'-P energy: -14.980
bonds (distance) P-C4' energy: -19.899
flat angles C4'-P-C4' energy: -15.723
flat angles P-C4'-P energy: -8.257
tors. eta vs tors. theta energy: -11.790
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: 7, replica: 3
=====================================
Write number: 103
Temperature: 1.285714
Total energy: -263.978528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.978528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.569817 (E_RNA)
where:
Base-Base interactions energy: -182.128
where: short stacking energy: -68.165
Base-Backbone interact. energy: -0.839
local terms energy: -81.602131
where:
bonds (distance) C4'-P energy: -15.506
bonds (distance) P-C4' energy: -20.382
flat angles C4'-P-C4' energy: -20.324
flat angles P-C4'-P energy: -12.423
tors. eta vs tors. theta energy: -12.967
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: 8, replica: 7
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -212.879453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.879453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.292536 (E_RNA)
where:
Base-Base interactions energy: -151.660
where: short stacking energy: -52.468
Base-Backbone interact. energy: 2.768
local terms energy: -68.400582
where:
bonds (distance) C4'-P energy: -11.017
bonds (distance) P-C4' energy: -14.817
flat angles C4'-P-C4' energy: -21.577
flat angles P-C4'-P energy: -8.834
tors. eta vs tors. theta energy: -12.155
Dist. restrs. and SS energy: 4.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -344.343158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.343158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.491407 (E_RNA)
where:
Base-Base interactions energy: -252.879
where: short stacking energy: -107.031
Base-Backbone interact. energy: -0.273
local terms energy: -91.340028
where:
bonds (distance) C4'-P energy: -18.767
bonds (distance) P-C4' energy: -19.208
flat angles C4'-P-C4' energy: -17.460
flat angles P-C4'-P energy: -13.316
tors. eta vs tors. theta energy: -22.589
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 104
Temperature: 0.964286
Total energy: -326.906480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.906480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.980936 (E_RNA)
where:
Base-Base interactions energy: -231.399
where: short stacking energy: -89.315
Base-Backbone interact. energy: -0.466
local terms energy: -95.115950
where:
bonds (distance) C4'-P energy: -20.150
bonds (distance) P-C4' energy: -19.087
flat angles C4'-P-C4' energy: -19.113
flat angles P-C4'-P energy: -16.410
tors. eta vs tors. theta energy: -20.356
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 104
Temperature: 1.028571
Total energy: -289.599594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.599594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.393175 (E_RNA)
where:
Base-Base interactions energy: -204.250
where: short stacking energy: -83.615
Base-Backbone interact. energy: 1.729
local terms energy: -88.872324
where:
bonds (distance) C4'-P energy: -16.126
bonds (distance) P-C4' energy: -17.838
flat angles C4'-P-C4' energy: -23.029
flat angles P-C4'-P energy: -10.114
tors. eta vs tors. theta energy: -21.766
Dist. restrs. and SS energy: 1.794 (S_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: -302.005734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.005734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.029898 (E_RNA)
where:
Base-Base interactions energy: -213.607
where: short stacking energy: -88.874
Base-Backbone interact. energy: -0.827
local terms energy: -87.596134
where:
bonds (distance) C4'-P energy: -20.130
bonds (distance) P-C4' energy: -21.880
flat angles C4'-P-C4' energy: -15.829
flat angles P-C4'-P energy: -10.974
tors. eta vs tors. theta energy: -18.783
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: 4
=====================================
Write number: 104
Temperature: 1.157143
Total energy: -254.821154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.821154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.240879 (E_RNA)
where:
Base-Base interactions energy: -183.721
where: short stacking energy: -78.304
Base-Backbone interact. energy: -1.574
local terms energy: -69.945613
where:
bonds (distance) C4'-P energy: -12.756
bonds (distance) P-C4' energy: -13.446
flat angles C4'-P-C4' energy: -17.258
flat angles P-C4'-P energy: -5.218
tors. eta vs tors. theta energy: -21.266
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: 6, replica: 1
=====================================
Write number: 104
Temperature: 1.221429
Total energy: -263.454462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.454462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.683506 (E_RNA)
where:
Base-Base interactions energy: -192.261
where: short stacking energy: -69.802
Base-Backbone interact. energy: -0.338
local terms energy: -71.084118
where:
bonds (distance) C4'-P energy: -17.477
bonds (distance) P-C4' energy: -14.732
flat angles C4'-P-C4' energy: -14.858
flat angles P-C4'-P energy: -11.018
tors. eta vs tors. theta energy: -13.000
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: 3
=====================================
Write number: 104
Temperature: 1.285714
Total energy: -259.692751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.692751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.715605 (E_RNA)
where:
Base-Base interactions energy: -193.639
where: short stacking energy: -78.320
Base-Backbone interact. energy: 0.670
local terms energy: -66.746553
where:
bonds (distance) C4'-P energy: -12.342
bonds (distance) P-C4' energy: -17.035
flat angles C4'-P-C4' energy: -15.403
flat angles P-C4'-P energy: -4.018
tors. eta vs tors. theta energy: -17.949
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -200.104195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.104195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.199681 (E_RNA)
where:
Base-Base interactions energy: -134.498
where: short stacking energy: -59.690
Base-Backbone interact. energy: -0.497
local terms energy: -76.204063
where:
bonds (distance) C4'-P energy: -16.234
bonds (distance) P-C4' energy: -15.189
flat angles C4'-P-C4' energy: -17.047
flat angles P-C4'-P energy: -15.366
tors. eta vs tors. theta energy: -12.369
Dist. restrs. and SS energy: 11.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -336.907370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.907370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.928831 (E_RNA)
where:
Base-Base interactions energy: -240.940
where: short stacking energy: -96.648
Base-Backbone interact. energy: -0.574
local terms energy: -95.414359
where:
bonds (distance) C4'-P energy: -20.667
bonds (distance) P-C4' energy: -19.922
flat angles C4'-P-C4' energy: -18.991
flat angles P-C4'-P energy: -16.838
tors. eta vs tors. theta energy: -18.996
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 105
Temperature: 0.964286
Total energy: -333.476547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.476547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.478894 (E_RNA)
where:
Base-Base interactions energy: -231.109
where: short stacking energy: -92.599
Base-Backbone interact. energy: -0.555
local terms energy: -101.815433
where:
bonds (distance) C4'-P energy: -19.720
bonds (distance) P-C4' energy: -23.617
flat angles C4'-P-C4' energy: -21.391
flat angles P-C4'-P energy: -12.570
tors. eta vs tors. theta energy: -24.518
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: 105
Temperature: 1.028571
Total energy: -288.326230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.326230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.621079 (E_RNA)
where:
Base-Base interactions energy: -207.720
where: short stacking energy: -86.317
Base-Backbone interact. energy: -0.324
local terms energy: -80.577028
where:
bonds (distance) C4'-P energy: -16.553
bonds (distance) P-C4' energy: -18.672
flat angles C4'-P-C4' energy: -19.389
flat angles P-C4'-P energy: -7.130
tors. eta vs tors. theta energy: -18.833
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: 4, replica: 2
=====================================
Write number: 105
Temperature: 1.092857
Total energy: -299.359392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.359392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.670561 (E_RNA)
where:
Base-Base interactions energy: -221.109
where: short stacking energy: -93.045
Base-Backbone interact. energy: 2.898
local terms energy: -81.459340
where:
bonds (distance) C4'-P energy: -13.124
bonds (distance) P-C4' energy: -18.946
flat angles C4'-P-C4' energy: -17.138
flat angles P-C4'-P energy: -12.077
tors. eta vs tors. theta energy: -20.174
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 105
Temperature: 1.157143
Total energy: -261.798890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.798890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.833180 (E_RNA)
where:
Base-Base interactions energy: -181.332
where: short stacking energy: -70.133
Base-Backbone interact. energy: -1.091
local terms energy: -79.410620
where:
bonds (distance) C4'-P energy: -15.589
bonds (distance) P-C4' energy: -21.352
flat angles C4'-P-C4' energy: -10.401
flat angles P-C4'-P energy: -10.553
tors. eta vs tors. theta energy: -21.516
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 105
Temperature: 1.221429
Total energy: -267.494323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.494323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.555969 (E_RNA)
where:
Base-Base interactions energy: -188.837
where: short stacking energy: -76.938
Base-Backbone interact. energy: -0.851
local terms energy: -77.868330
where:
bonds (distance) C4'-P energy: -16.718
bonds (distance) P-C4' energy: -16.664
flat angles C4'-P-C4' energy: -17.256
flat angles P-C4'-P energy: -15.350
tors. eta vs tors. theta energy: -11.881
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: 1
=====================================
Write number: 105
Temperature: 1.285714
Total energy: -258.962353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.962353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.322169 (E_RNA)
where:
Base-Base interactions energy: -187.193
where: short stacking energy: -61.966
Base-Backbone interact. energy: -1.130
local terms energy: -70.998406
where:
bonds (distance) C4'-P energy: -12.528
bonds (distance) P-C4' energy: -15.563
flat angles C4'-P-C4' energy: -19.262
flat angles P-C4'-P energy: -12.532
tors. eta vs tors. theta energy: -11.114
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: 8, replica: 7
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -184.648740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.648740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.141135 (E_RNA)
where:
Base-Base interactions energy: -114.020
where: short stacking energy: -45.812
Base-Backbone interact. energy: -1.555
local terms energy: -75.566659
where:
bonds (distance) C4'-P energy: -18.830
bonds (distance) P-C4' energy: -21.253
flat angles C4'-P-C4' energy: -16.651
flat angles P-C4'-P energy: -9.586
tors. eta vs tors. theta energy: -9.248
Dist. restrs. and SS energy: 6.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -332.114265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.114265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.380169 (E_RNA)
where:
Base-Base interactions energy: -242.898
where: short stacking energy: -101.201
Base-Backbone interact. energy: -0.522
local terms energy: -88.959840
where:
bonds (distance) C4'-P energy: -16.828
bonds (distance) P-C4' energy: -21.383
flat angles C4'-P-C4' energy: -14.373
flat angles P-C4'-P energy: -11.211
tors. eta vs tors. theta energy: -25.165
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: 8
=====================================
Write number: 106
Temperature: 0.964286
Total energy: -325.293499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.293499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.401614 (E_RNA)
where:
Base-Base interactions energy: -231.127
where: short stacking energy: -87.613
Base-Backbone interact. energy: -0.502
local terms energy: -93.772443
where:
bonds (distance) C4'-P energy: -15.308
bonds (distance) P-C4' energy: -19.979
flat angles C4'-P-C4' energy: -22.130
flat angles P-C4'-P energy: -13.761
tors. eta vs tors. theta energy: -22.595
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 106
Temperature: 1.028571
Total energy: -296.592006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.592006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.738091 (E_RNA)
where:
Base-Base interactions energy: -212.672
where: short stacking energy: -83.313
Base-Backbone interact. energy: -0.129
local terms energy: -83.937232
where:
bonds (distance) C4'-P energy: -15.105
bonds (distance) P-C4' energy: -17.087
flat angles C4'-P-C4' energy: -20.025
flat angles P-C4'-P energy: -13.347
tors. eta vs tors. theta energy: -18.374
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: 6
=====================================
Write number: 106
Temperature: 1.092857
Total energy: -285.037016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.037016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.132012 (E_RNA)
where:
Base-Base interactions energy: -208.534
where: short stacking energy: -83.654
Base-Backbone interact. energy: -0.261
local terms energy: -76.337357
where:
bonds (distance) C4'-P energy: -7.188
bonds (distance) P-C4' energy: -18.531
flat angles C4'-P-C4' energy: -19.551
flat angles P-C4'-P energy: -9.586
tors. eta vs tors. theta energy: -21.482
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: 4
=====================================
Write number: 106
Temperature: 1.157143
Total energy: -268.547128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.547128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.603171 (E_RNA)
where:
Base-Base interactions energy: -185.242
where: short stacking energy: -65.443
Base-Backbone interact. energy: -0.935
local terms energy: -82.425469
where:
bonds (distance) C4'-P energy: -16.797
bonds (distance) P-C4' energy: -21.713
flat angles C4'-P-C4' energy: -16.214
flat angles P-C4'-P energy: -9.585
tors. eta vs tors. theta energy: -18.116
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: 3
=====================================
Write number: 106
Temperature: 1.221429
Total energy: -255.413000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.413000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.508863 (E_RNA)
where:
Base-Base interactions energy: -176.900
where: short stacking energy: -70.810
Base-Backbone interact. energy: 2.299
local terms energy: -80.907520
where:
bonds (distance) C4'-P energy: -19.650
bonds (distance) P-C4' energy: -19.522
flat angles C4'-P-C4' energy: -17.867
flat angles P-C4'-P energy: -8.955
tors. eta vs tors. theta energy: -14.914
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: 1
=====================================
Write number: 106
Temperature: 1.285714
Total energy: -249.921042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.921042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.935834 (E_RNA)
where:
Base-Base interactions energy: -183.376
where: short stacking energy: -63.966
Base-Backbone interact. energy: -0.552
local terms energy: -66.008115
where:
bonds (distance) C4'-P energy: -14.114
bonds (distance) P-C4' energy: -15.399
flat angles C4'-P-C4' energy: -19.344
flat angles P-C4'-P energy: -10.865
tors. eta vs tors. theta energy: -6.287
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: 7
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -195.689382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.689382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.144487 (E_RNA)
where:
Base-Base interactions energy: -148.841
where: short stacking energy: -55.757
Base-Backbone interact. energy: 0.794
local terms energy: -52.097320
where:
bonds (distance) C4'-P energy: -6.600
bonds (distance) P-C4' energy: -15.047
flat angles C4'-P-C4' energy: -16.854
flat angles P-C4'-P energy: -3.426
tors. eta vs tors. theta energy: -10.170
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: 1, replica: 5
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -337.437108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.437108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.513007 (E_RNA)
where:
Base-Base interactions energy: -239.998
where: short stacking energy: -100.907
Base-Backbone interact. energy: -0.461
local terms energy: -97.053424
where:
bonds (distance) C4'-P energy: -15.820
bonds (distance) P-C4' energy: -16.980
flat angles C4'-P-C4' energy: -22.773
flat angles P-C4'-P energy: -16.489
tors. eta vs tors. theta energy: -24.991
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: 107
Temperature: 0.964286
Total energy: -325.134280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.134280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.229342 (E_RNA)
where:
Base-Base interactions energy: -228.042
where: short stacking energy: -93.635
Base-Backbone interact. energy: -0.444
local terms energy: -96.743827
where:
bonds (distance) C4'-P energy: -18.429
bonds (distance) P-C4' energy: -21.450
flat angles C4'-P-C4' energy: -17.572
flat angles P-C4'-P energy: -15.184
tors. eta vs tors. theta energy: -24.109
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: 2
=====================================
Write number: 107
Temperature: 1.028571
Total energy: -315.424133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.424133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.545550 (E_RNA)
where:
Base-Base interactions energy: -229.093
where: short stacking energy: -98.527
Base-Backbone interact. energy: -0.516
local terms energy: -85.937289
where:
bonds (distance) C4'-P energy: -17.679
bonds (distance) P-C4' energy: -15.549
flat angles C4'-P-C4' energy: -18.097
flat angles P-C4'-P energy: -12.147
tors. eta vs tors. theta energy: -22.465
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: 4
=====================================
Write number: 107
Temperature: 1.092857
Total energy: -286.665321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.665321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.730518 (E_RNA)
where:
Base-Base interactions energy: -203.989
where: short stacking energy: -73.949
Base-Backbone interact. energy: -0.899
local terms energy: -81.842502
where:
bonds (distance) C4'-P energy: -12.478
bonds (distance) P-C4' energy: -19.086
flat angles C4'-P-C4' energy: -19.953
flat angles P-C4'-P energy: -12.134
tors. eta vs tors. theta energy: -18.192
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: 6
=====================================
Write number: 107
Temperature: 1.157143
Total energy: -263.757265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.757265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.930171 (E_RNA)
where:
Base-Base interactions energy: -194.998
where: short stacking energy: -72.643
Base-Backbone interact. energy: -0.112
local terms energy: -68.820136
where:
bonds (distance) C4'-P energy: -11.204
bonds (distance) P-C4' energy: -18.855
flat angles C4'-P-C4' energy: -12.695
flat angles P-C4'-P energy: -7.717
tors. eta vs tors. theta energy: -18.349
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 107
Temperature: 1.221429
Total energy: -247.237311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.237311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.473483 (E_RNA)
where:
Base-Base interactions energy: -183.994
where: short stacking energy: -64.690
Base-Backbone interact. energy: -1.123
local terms energy: -62.357262
where:
bonds (distance) C4'-P energy: -9.003
bonds (distance) P-C4' energy: -10.229
flat angles C4'-P-C4' energy: -17.367
flat angles P-C4'-P energy: -11.395
tors. eta vs tors. theta energy: -14.363
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 107
Temperature: 1.285714
Total energy: -254.137948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.137948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.278737 (E_RNA)
where:
Base-Base interactions energy: -176.432
where: short stacking energy: -70.845
Base-Backbone interact. energy: 3.957
local terms energy: -81.803659
where:
bonds (distance) C4'-P energy: -18.048
bonds (distance) P-C4' energy: -15.130
flat angles C4'-P-C4' energy: -17.104
flat angles P-C4'-P energy: -13.468
tors. eta vs tors. theta energy: -18.053
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: 7
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -203.468604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.468604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.060681 (E_RNA)
where:
Base-Base interactions energy: -134.239
where: short stacking energy: -56.675
Base-Backbone interact. energy: -0.343
local terms energy: -74.478787
where:
bonds (distance) C4'-P energy: -13.891
bonds (distance) P-C4' energy: -15.449
flat angles C4'-P-C4' energy: -18.605
flat angles P-C4'-P energy: -13.104
tors. eta vs tors. theta energy: -13.430
Dist. restrs. and SS energy: 5.592 (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: 5
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -341.321508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.321508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.394408 (E_RNA)
where:
Base-Base interactions energy: -241.715
where: short stacking energy: -97.573
Base-Backbone interact. energy: -0.719
local terms energy: -98.959703
where:
bonds (distance) C4'-P energy: -19.775
bonds (distance) P-C4' energy: -20.680
flat angles C4'-P-C4' energy: -19.996
flat angles P-C4'-P energy: -15.434
tors. eta vs tors. theta energy: -23.074
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 108
Temperature: 0.964286
Total energy: -333.472027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.472027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.527163 (E_RNA)
where:
Base-Base interactions energy: -234.868
where: short stacking energy: -96.833
Base-Backbone interact. energy: -0.532
local terms energy: -98.126435
where:
bonds (distance) C4'-P energy: -18.359
bonds (distance) P-C4' energy: -18.799
flat angles C4'-P-C4' energy: -20.114
flat angles P-C4'-P energy: -15.482
tors. eta vs tors. theta energy: -25.372
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: 108
Temperature: 1.028571
Total energy: -311.203707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.203707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.411197 (E_RNA)
where:
Base-Base interactions energy: -219.639
where: short stacking energy: -85.427
Base-Backbone interact. energy: 1.083
local terms energy: -92.855294
where:
bonds (distance) C4'-P energy: -19.162
bonds (distance) P-C4' energy: -16.149
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -18.499
tors. eta vs tors. theta energy: -21.425
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: 4, replica: 4
=====================================
Write number: 108
Temperature: 1.092857
Total energy: -290.248067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.248067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.261684 (E_RNA)
where:
Base-Base interactions energy: -207.575
where: short stacking energy: -76.022
Base-Backbone interact. energy: -0.830
local terms energy: -81.856668
where:
bonds (distance) C4'-P energy: -12.794
bonds (distance) P-C4' energy: -19.932
flat angles C4'-P-C4' energy: -20.667
flat angles P-C4'-P energy: -10.513
tors. eta vs tors. theta energy: -17.950
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 108
Temperature: 1.157143
Total energy: -246.156040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.156040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.246620 (E_RNA)
where:
Base-Base interactions energy: -175.855
where: short stacking energy: -61.748
Base-Backbone interact. energy: -0.356
local terms energy: -70.035949
where:
bonds (distance) C4'-P energy: -15.257
bonds (distance) P-C4' energy: -18.906
flat angles C4'-P-C4' energy: -15.897
flat angles P-C4'-P energy: -10.248
tors. eta vs tors. theta energy: -9.728
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 108
Temperature: 1.221429
Total energy: -250.637903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.637903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.989760 (E_RNA)
where:
Base-Base interactions energy: -193.215
where: short stacking energy: -71.515
Base-Backbone interact. energy: -0.359
local terms energy: -57.415448
where:
bonds (distance) C4'-P energy: -6.541
bonds (distance) P-C4' energy: -16.644
flat angles C4'-P-C4' energy: -11.656
flat angles P-C4'-P energy: -4.879
tors. eta vs tors. theta energy: -17.696
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 108
Temperature: 1.285714
Total energy: -239.311391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.311391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.311391 (E_RNA)
where:
Base-Base interactions energy: -167.077
where: short stacking energy: -58.128
Base-Backbone interact. energy: -0.854
local terms energy: -71.380753
where:
bonds (distance) C4'-P energy: -17.285
bonds (distance) P-C4' energy: -19.287
flat angles C4'-P-C4' energy: -17.066
flat angles P-C4'-P energy: -9.829
tors. eta vs tors. theta energy: -7.915
Dist. restrs. and SS energy: -0.000 (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: 7
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -222.813067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.813067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.010248 (E_RNA)
where:
Base-Base interactions energy: -150.854
where: short stacking energy: -68.390
Base-Backbone interact. energy: -0.515
local terms energy: -73.641359
where:
bonds (distance) C4'-P energy: -16.958
bonds (distance) P-C4' energy: -9.576
flat angles C4'-P-C4' energy: -17.581
flat angles P-C4'-P energy: -9.763
tors. eta vs tors. theta energy: -19.762
Dist. restrs. and SS energy: 2.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -330.361928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.361928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.456748 (E_RNA)
where:
Base-Base interactions energy: -233.361
where: short stacking energy: -95.017
Base-Backbone interact. energy: -1.230
local terms energy: -95.865263
where:
bonds (distance) C4'-P energy: -19.002
bonds (distance) P-C4' energy: -20.424
flat angles C4'-P-C4' energy: -21.444
flat angles P-C4'-P energy: -11.652
tors. eta vs tors. theta energy: -23.343
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: 109
Temperature: 0.964286
Total energy: -326.158935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.158935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.359967 (E_RNA)
where:
Base-Base interactions energy: -232.972
where: short stacking energy: -82.871
Base-Backbone interact. energy: -0.452
local terms energy: -92.936598
where:
bonds (distance) C4'-P energy: -20.510
bonds (distance) P-C4' energy: -20.581
flat angles C4'-P-C4' energy: -20.346
flat angles P-C4'-P energy: -11.713
tors. eta vs tors. theta energy: -19.787
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: 109
Temperature: 1.028571
Total energy: -330.525734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.525734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.553122 (E_RNA)
where:
Base-Base interactions energy: -234.377
where: short stacking energy: -91.591
Base-Backbone interact. energy: -0.759
local terms energy: -95.417660
where:
bonds (distance) C4'-P energy: -18.843
bonds (distance) P-C4' energy: -19.723
flat angles C4'-P-C4' energy: -20.618
flat angles P-C4'-P energy: -9.825
tors. eta vs tors. theta energy: -26.409
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: 109
Temperature: 1.092857
Total energy: -265.496036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.496036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.864462 (E_RNA)
where:
Base-Base interactions energy: -186.687
where: short stacking energy: -73.982
Base-Backbone interact. energy: -0.345
local terms energy: -78.832664
where:
bonds (distance) C4'-P energy: -12.784
bonds (distance) P-C4' energy: -14.220
flat angles C4'-P-C4' energy: -20.135
flat angles P-C4'-P energy: -14.643
tors. eta vs tors. theta energy: -17.051
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: 4
=====================================
Write number: 109
Temperature: 1.157143
Total energy: -295.370539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.370539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.441721 (E_RNA)
where:
Base-Base interactions energy: -210.302
where: short stacking energy: -76.115
Base-Backbone interact. energy: 0.000
local terms energy: -85.139797
where:
bonds (distance) C4'-P energy: -15.344
bonds (distance) P-C4' energy: -17.783
flat angles C4'-P-C4' energy: -16.520
flat angles P-C4'-P energy: -15.430
tors. eta vs tors. theta energy: -20.063
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: 6, replica: 3
=====================================
Write number: 109
Temperature: 1.221429
Total energy: -261.161708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.161708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.285326 (E_RNA)
where:
Base-Base interactions energy: -192.999
where: short stacking energy: -76.091
Base-Backbone interact. energy: -0.330
local terms energy: -67.957133
where:
bonds (distance) C4'-P energy: -14.512
bonds (distance) P-C4' energy: -9.263
flat angles C4'-P-C4' energy: -18.573
flat angles P-C4'-P energy: -13.842
tors. eta vs tors. theta energy: -11.767
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 109
Temperature: 1.285714
Total energy: -261.861111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.861111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.992089 (E_RNA)
where:
Base-Base interactions energy: -195.167
where: short stacking energy: -73.156
Base-Backbone interact. energy: 0.320
local terms energy: -67.145171
where:
bonds (distance) C4'-P energy: -14.611
bonds (distance) P-C4' energy: -16.453
flat angles C4'-P-C4' energy: -14.971
flat angles P-C4'-P energy: -5.065
tors. eta vs tors. theta energy: -16.045
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -220.100851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.100851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.933102 (E_RNA)
where:
Base-Base interactions energy: -149.560
where: short stacking energy: -60.562
Base-Backbone interact. energy: -1.218
local terms energy: -73.155628
where:
bonds (distance) C4'-P energy: -15.166
bonds (distance) P-C4' energy: -17.704
flat angles C4'-P-C4' energy: -16.125
flat angles P-C4'-P energy: -9.947
tors. eta vs tors. theta energy: -14.215
Dist. restrs. and SS energy: 3.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -335.721117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.721117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.908675 (E_RNA)
where:
Base-Base interactions energy: -235.545
where: short stacking energy: -92.659
Base-Backbone interact. energy: -0.508
local terms energy: -99.855253
where:
bonds (distance) C4'-P energy: -20.271
bonds (distance) P-C4' energy: -17.870
flat angles C4'-P-C4' energy: -21.480
flat angles P-C4'-P energy: -19.021
tors. eta vs tors. theta energy: -21.212
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 110
Temperature: 0.964286
Total energy: -331.243498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.243498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.299001 (E_RNA)
where:
Base-Base interactions energy: -235.746
where: short stacking energy: -91.515
Base-Backbone interact. energy: -0.347
local terms energy: -95.205697
where:
bonds (distance) C4'-P energy: -19.617
bonds (distance) P-C4' energy: -21.249
flat angles C4'-P-C4' energy: -18.341
flat angles P-C4'-P energy: -15.616
tors. eta vs tors. theta energy: -20.383
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 110
Temperature: 1.028571
Total energy: -321.818992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.818992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.915016 (E_RNA)
where:
Base-Base interactions energy: -232.527
where: short stacking energy: -88.452
Base-Backbone interact. energy: -0.560
local terms energy: -88.828196
where:
bonds (distance) C4'-P energy: -11.785
bonds (distance) P-C4' energy: -20.575
flat angles C4'-P-C4' energy: -15.472
flat angles P-C4'-P energy: -15.961
tors. eta vs tors. theta energy: -25.036
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: 110
Temperature: 1.092857
Total energy: -279.472063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.472063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.762905 (E_RNA)
where:
Base-Base interactions energy: -188.488
where: short stacking energy: -74.779
Base-Backbone interact. energy: -0.532
local terms energy: -90.743006
where:
bonds (distance) C4'-P energy: -21.291
bonds (distance) P-C4' energy: -15.970
flat angles C4'-P-C4' energy: -18.584
flat angles P-C4'-P energy: -16.865
tors. eta vs tors. theta energy: -18.032
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 110
Temperature: 1.157143
Total energy: -264.476749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.476749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.578193 (E_RNA)
where:
Base-Base interactions energy: -180.929
where: short stacking energy: -69.391
Base-Backbone interact. energy: -0.104
local terms energy: -83.545130
where:
bonds (distance) C4'-P energy: -17.750
bonds (distance) P-C4' energy: -21.398
flat angles C4'-P-C4' energy: -17.624
flat angles P-C4'-P energy: -15.851
tors. eta vs tors. theta energy: -10.922
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: 110
Temperature: 1.221429
Total energy: -287.202490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.202490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.311338 (E_RNA)
where:
Base-Base interactions energy: -206.449
where: short stacking energy: -71.272
Base-Backbone interact. energy: -2.269
local terms energy: -78.592945
where:
bonds (distance) C4'-P energy: -14.413
bonds (distance) P-C4' energy: -16.491
flat angles C4'-P-C4' energy: -18.930
flat angles P-C4'-P energy: -8.071
tors. eta vs tors. theta energy: -20.689
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: 1
=====================================
Write number: 110
Temperature: 1.285714
Total energy: -251.359465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.359465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.484201 (E_RNA)
where:
Base-Base interactions energy: -184.981
where: short stacking energy: -67.887
Base-Backbone interact. energy: 0.590
local terms energy: -67.092828
where:
bonds (distance) C4'-P energy: -17.734
bonds (distance) P-C4' energy: -16.602
flat angles C4'-P-C4' energy: -15.513
flat angles P-C4'-P energy: -4.634
tors. eta vs tors. theta energy: -12.610
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: 7
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -216.112511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.112511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.591856 (E_RNA)
where:
Base-Base interactions energy: -150.899
where: short stacking energy: -53.182
Base-Backbone interact. energy: -1.196
local terms energy: -67.497784
where:
bonds (distance) C4'-P energy: -16.040
bonds (distance) P-C4' energy: -16.073
flat angles C4'-P-C4' energy: -11.616
flat angles P-C4'-P energy: -12.119
tors. eta vs tors. theta energy: -11.650
Dist. restrs. and SS energy: 3.479 (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: 5
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -325.289109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.289109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.569087 (E_RNA)
where:
Base-Base interactions energy: -224.169
where: short stacking energy: -91.061
Base-Backbone interact. energy: -1.012
local terms energy: -100.388019
where:
bonds (distance) C4'-P energy: -20.225
bonds (distance) P-C4' energy: -21.095
flat angles C4'-P-C4' energy: -18.382
flat angles P-C4'-P energy: -16.218
tors. eta vs tors. theta energy: -24.468
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 111
Temperature: 0.964286
Total energy: -331.479638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.479638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.543557 (E_RNA)
where:
Base-Base interactions energy: -244.741
where: short stacking energy: -90.372
Base-Backbone interact. energy: -0.858
local terms energy: -85.944454
where:
bonds (distance) C4'-P energy: -15.972
bonds (distance) P-C4' energy: -17.426
flat angles C4'-P-C4' energy: -18.530
flat angles P-C4'-P energy: -13.929
tors. eta vs tors. theta energy: -20.087
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 111
Temperature: 1.028571
Total energy: -330.508086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.508086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.591078 (E_RNA)
where:
Base-Base interactions energy: -236.085
where: short stacking energy: -92.655
Base-Backbone interact. energy: -0.957
local terms energy: -93.549170
where:
bonds (distance) C4'-P energy: -13.868
bonds (distance) P-C4' energy: -23.891
flat angles C4'-P-C4' energy: -21.849
flat angles P-C4'-P energy: -13.055
tors. eta vs tors. theta energy: -20.886
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: 3
=====================================
Write number: 111
Temperature: 1.092857
Total energy: -275.190871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.190871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.296818 (E_RNA)
where:
Base-Base interactions energy: -183.900
where: short stacking energy: -73.579
Base-Backbone interact. energy: -0.388
local terms energy: -91.008318
where:
bonds (distance) C4'-P energy: -21.185
bonds (distance) P-C4' energy: -22.246
flat angles C4'-P-C4' energy: -19.799
flat angles P-C4'-P energy: -14.938
tors. eta vs tors. theta energy: -12.840
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 111
Temperature: 1.157143
Total energy: -259.080357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.080357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.800451 (E_RNA)
where:
Base-Base interactions energy: -176.885
where: short stacking energy: -71.770
Base-Backbone interact. energy: -0.521
local terms energy: -82.394025
where:
bonds (distance) C4'-P energy: -18.262
bonds (distance) P-C4' energy: -17.587
flat angles C4'-P-C4' energy: -19.833
flat angles P-C4'-P energy: -6.814
tors. eta vs tors. theta energy: -19.899
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 111
Temperature: 1.221429
Total energy: -267.693540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.693540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.285670 (E_RNA)
where:
Base-Base interactions energy: -196.410
where: short stacking energy: -75.815
Base-Backbone interact. energy: -0.342
local terms energy: -71.533669
where:
bonds (distance) C4'-P energy: -12.132
bonds (distance) P-C4' energy: -19.939
flat angles C4'-P-C4' energy: -16.046
flat angles P-C4'-P energy: -7.280
tors. eta vs tors. theta energy: -16.136
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 111
Temperature: 1.285714
Total energy: -246.039138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.039138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.124228 (E_RNA)
where:
Base-Base interactions energy: -169.852
where: short stacking energy: -59.505
Base-Backbone interact. energy: -1.212
local terms energy: -75.060154
where:
bonds (distance) C4'-P energy: -15.710
bonds (distance) P-C4' energy: -20.762
flat angles C4'-P-C4' energy: -18.565
flat angles P-C4'-P energy: -8.013
tors. eta vs tors. theta energy: -12.011
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: 7
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -222.321512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.321512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.567039 (E_RNA)
where:
Base-Base interactions energy: -159.689
where: short stacking energy: -63.703
Base-Backbone interact. energy: -0.715
local terms energy: -66.162843
where:
bonds (distance) C4'-P energy: -7.287
bonds (distance) P-C4' energy: -15.523
flat angles C4'-P-C4' energy: -17.549
flat angles P-C4'-P energy: -11.618
tors. eta vs tors. theta energy: -14.185
Dist. restrs. and SS energy: 4.246 (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: 5
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -331.742303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.742303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.775668 (E_RNA)
where:
Base-Base interactions energy: -235.657
where: short stacking energy: -98.243
Base-Backbone interact. energy: -0.435
local terms energy: -95.683730
where:
bonds (distance) C4'-P energy: -20.249
bonds (distance) P-C4' energy: -20.993
flat angles C4'-P-C4' energy: -20.025
flat angles P-C4'-P energy: -11.491
tors. eta vs tors. theta energy: -22.926
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: 112
Temperature: 0.964286
Total energy: -327.018934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.018934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.121106 (E_RNA)
where:
Base-Base interactions energy: -238.054
where: short stacking energy: -88.649
Base-Backbone interact. energy: -0.887
local terms energy: -88.180061
where:
bonds (distance) C4'-P energy: -18.579
bonds (distance) P-C4' energy: -11.957
flat angles C4'-P-C4' energy: -19.738
flat angles P-C4'-P energy: -13.588
tors. eta vs tors. theta energy: -24.318
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: 112
Temperature: 1.028571
Total energy: -313.621078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.621078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.776127 (E_RNA)
where:
Base-Base interactions energy: -236.096
where: short stacking energy: -91.160
Base-Backbone interact. energy: -0.672
local terms energy: -77.008524
where:
bonds (distance) C4'-P energy: -14.664
bonds (distance) P-C4' energy: -13.979
flat angles C4'-P-C4' energy: -18.147
flat angles P-C4'-P energy: -11.459
tors. eta vs tors. theta energy: -18.760
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: 3
=====================================
Write number: 112
Temperature: 1.092857
Total energy: -277.888620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.888620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.003409 (E_RNA)
where:
Base-Base interactions energy: -195.798
where: short stacking energy: -81.620
Base-Backbone interact. energy: -0.174
local terms energy: -82.031746
where:
bonds (distance) C4'-P energy: -22.502
bonds (distance) P-C4' energy: -16.655
flat angles C4'-P-C4' energy: -19.522
flat angles P-C4'-P energy: -9.849
tors. eta vs tors. theta energy: -13.504
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: 112
Temperature: 1.157143
Total energy: -271.484409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.484409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.708863 (E_RNA)
where:
Base-Base interactions energy: -198.412
where: short stacking energy: -74.349
Base-Backbone interact. energy: -0.497
local terms energy: -72.799949
where:
bonds (distance) C4'-P energy: -13.561
bonds (distance) P-C4' energy: -17.885
flat angles C4'-P-C4' energy: -13.900
flat angles P-C4'-P energy: -12.526
tors. eta vs tors. theta energy: -14.928
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: 6
=====================================
Write number: 112
Temperature: 1.221429
Total energy: -260.581592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.581592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.787360 (E_RNA)
where:
Base-Base interactions energy: -182.774
where: short stacking energy: -73.301
Base-Backbone interact. energy: 0.404
local terms energy: -78.416892
where:
bonds (distance) C4'-P energy: -15.833
bonds (distance) P-C4' energy: -14.332
flat angles C4'-P-C4' energy: -17.127
flat angles P-C4'-P energy: -9.546
tors. eta vs tors. theta energy: -21.579
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 112
Temperature: 1.285714
Total energy: -231.285779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.285779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.901328 (E_RNA)
where:
Base-Base interactions energy: -161.060
where: short stacking energy: -57.745
Base-Backbone interact. energy: -0.571
local terms energy: -70.270392
where:
bonds (distance) C4'-P energy: -13.888
bonds (distance) P-C4' energy: -19.495
flat angles C4'-P-C4' energy: -13.515
flat angles P-C4'-P energy: -11.477
tors. eta vs tors. theta energy: -11.896
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -247.658590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.658590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.882803 (E_RNA)
where:
Base-Base interactions energy: -172.591
where: short stacking energy: -67.042
Base-Backbone interact. energy: 2.128
local terms energy: -77.419384
where:
bonds (distance) C4'-P energy: -21.788
bonds (distance) P-C4' energy: -10.875
flat angles C4'-P-C4' energy: -14.831
flat angles P-C4'-P energy: -10.916
tors. eta vs tors. theta energy: -19.009
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -334.595531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.595531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.707445 (E_RNA)
where:
Base-Base interactions energy: -234.082
where: short stacking energy: -93.159
Base-Backbone interact. energy: -0.282
local terms energy: -100.343445
where:
bonds (distance) C4'-P energy: -21.990
bonds (distance) P-C4' energy: -21.795
flat angles C4'-P-C4' energy: -17.032
flat angles P-C4'-P energy: -13.945
tors. eta vs tors. theta energy: -25.580
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: 113
Temperature: 0.964286
Total energy: -333.161484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.161484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.232295 (E_RNA)
where:
Base-Base interactions energy: -246.195
where: short stacking energy: -100.017
Base-Backbone interact. energy: 1.369
local terms energy: -88.406360
where:
bonds (distance) C4'-P energy: -15.063
bonds (distance) P-C4' energy: -22.433
flat angles C4'-P-C4' energy: -15.911
flat angles P-C4'-P energy: -10.162
tors. eta vs tors. theta energy: -24.837
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: 113
Temperature: 1.028571
Total energy: -310.597888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.597888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.777078 (E_RNA)
where:
Base-Base interactions energy: -234.302
where: short stacking energy: -88.521
Base-Backbone interact. energy: -0.741
local terms energy: -75.734330
where:
bonds (distance) C4'-P energy: -11.568
bonds (distance) P-C4' energy: -20.122
flat angles C4'-P-C4' energy: -16.500
flat angles P-C4'-P energy: -10.525
tors. eta vs tors. theta energy: -17.021
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: 1
=====================================
Write number: 113
Temperature: 1.092857
Total energy: -287.421603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.421603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.438153 (E_RNA)
where:
Base-Base interactions energy: -203.620
where: short stacking energy: -82.690
Base-Backbone interact. energy: -1.138
local terms energy: -82.679336
where:
bonds (distance) C4'-P energy: -13.692
bonds (distance) P-C4' energy: -18.324
flat angles C4'-P-C4' energy: -17.795
flat angles P-C4'-P energy: -13.757
tors. eta vs tors. theta energy: -19.110
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: 113
Temperature: 1.157143
Total energy: -265.397256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.397256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.610526 (E_RNA)
where:
Base-Base interactions energy: -179.833
where: short stacking energy: -75.447
Base-Backbone interact. energy: 0.201
local terms energy: -85.978526
where:
bonds (distance) C4'-P energy: -18.756
bonds (distance) P-C4' energy: -22.797
flat angles C4'-P-C4' energy: -15.331
flat angles P-C4'-P energy: -10.634
tors. eta vs tors. theta energy: -18.461
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 113
Temperature: 1.221429
Total energy: -263.007648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.007648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.585664 (E_RNA)
where:
Base-Base interactions energy: -183.357
where: short stacking energy: -65.893
Base-Backbone interact. energy: -0.394
local terms energy: -79.834104
where:
bonds (distance) C4'-P energy: -19.579
bonds (distance) P-C4' energy: -18.621
flat angles C4'-P-C4' energy: -17.323
flat angles P-C4'-P energy: -12.605
tors. eta vs tors. theta energy: -11.706
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 113
Temperature: 1.285714
Total energy: -240.653807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.653807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.997986 (E_RNA)
where:
Base-Base interactions energy: -165.085
where: short stacking energy: -63.826
Base-Backbone interact. energy: -0.929
local terms energy: -74.983877
where:
bonds (distance) C4'-P energy: -11.787
bonds (distance) P-C4' energy: -17.535
flat angles C4'-P-C4' energy: -15.492
flat angles P-C4'-P energy: -8.931
tors. eta vs tors. theta energy: -21.238
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: 4
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -266.376504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.376504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.521517 (E_RNA)
where:
Base-Base interactions energy: -194.635
where: short stacking energy: -69.352
Base-Backbone interact. energy: 0.133
local terms energy: -72.019142
where:
bonds (distance) C4'-P energy: -10.016
bonds (distance) P-C4' energy: -16.200
flat angles C4'-P-C4' energy: -16.553
flat angles P-C4'-P energy: -12.828
tors. eta vs tors. theta energy: -16.422
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -337.445737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.445737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.519706 (E_RNA)
where:
Base-Base interactions energy: -240.792
where: short stacking energy: -91.386
Base-Backbone interact. energy: 0.757
local terms energy: -97.485127
where:
bonds (distance) C4'-P energy: -18.067
bonds (distance) P-C4' energy: -21.340
flat angles C4'-P-C4' energy: -21.425
flat angles P-C4'-P energy: -12.590
tors. eta vs tors. theta energy: -24.062
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 114
Temperature: 0.964286
Total energy: -324.028724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.028724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.115505 (E_RNA)
where:
Base-Base interactions energy: -227.325
where: short stacking energy: -89.926
Base-Backbone interact. energy: -0.225
local terms energy: -96.565606
where:
bonds (distance) C4'-P energy: -18.941
bonds (distance) P-C4' energy: -17.925
flat angles C4'-P-C4' energy: -21.455
flat angles P-C4'-P energy: -13.399
tors. eta vs tors. theta energy: -24.845
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: 114
Temperature: 1.028571
Total energy: -323.410257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.410257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.410257 (E_RNA)
where:
Base-Base interactions energy: -232.310
where: short stacking energy: -94.306
Base-Backbone interact. energy: 0.120
local terms energy: -91.220355
where:
bonds (distance) C4'-P energy: -17.037
bonds (distance) P-C4' energy: -19.480
flat angles C4'-P-C4' energy: -18.722
flat angles P-C4'-P energy: -13.180
tors. eta vs tors. theta energy: -22.801
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 114
Temperature: 1.092857
Total energy: -283.211300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.211300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.236205 (E_RNA)
where:
Base-Base interactions energy: -200.557
where: short stacking energy: -72.496
Base-Backbone interact. energy: -0.589
local terms energy: -82.090380
where:
bonds (distance) C4'-P energy: -13.567
bonds (distance) P-C4' energy: -16.508
flat angles C4'-P-C4' energy: -20.370
flat angles P-C4'-P energy: -13.857
tors. eta vs tors. theta energy: -17.788
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 114
Temperature: 1.157143
Total energy: -270.208639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.208639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.371653 (E_RNA)
where:
Base-Base interactions energy: -189.324
where: short stacking energy: -70.349
Base-Backbone interact. energy: 0.919
local terms energy: -81.966597
where:
bonds (distance) C4'-P energy: -17.721
bonds (distance) P-C4' energy: -17.833
flat angles C4'-P-C4' energy: -23.637
flat angles P-C4'-P energy: -8.729
tors. eta vs tors. theta energy: -14.048
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: 3
=====================================
Write number: 114
Temperature: 1.221429
Total energy: -264.169375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.169375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.426540 (E_RNA)
where:
Base-Base interactions energy: -195.455
where: short stacking energy: -72.667
Base-Backbone interact. energy: -0.038
local terms energy: -68.933176
where:
bonds (distance) C4'-P energy: -10.124
bonds (distance) P-C4' energy: -18.209
flat angles C4'-P-C4' energy: -14.701
flat angles P-C4'-P energy: -12.335
tors. eta vs tors. theta energy: -13.563
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 114
Temperature: 1.285714
Total energy: -266.103587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.103587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.480863 (E_RNA)
where:
Base-Base interactions energy: -178.695
where: short stacking energy: -63.789
Base-Backbone interact. energy: 0.855
local terms energy: -88.641331
where:
bonds (distance) C4'-P energy: -21.107
bonds (distance) P-C4' energy: -20.358
flat angles C4'-P-C4' energy: -16.574
flat angles P-C4'-P energy: -16.416
tors. eta vs tors. theta energy: -14.186
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: 8, replica: 7
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -243.969491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.969491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.416323 (E_RNA)
where:
Base-Base interactions energy: -174.264
where: short stacking energy: -66.502
Base-Backbone interact. energy: -0.742
local terms energy: -71.410712
where:
bonds (distance) C4'-P energy: -11.248
bonds (distance) P-C4' energy: -23.712
flat angles C4'-P-C4' energy: -9.375
flat angles P-C4'-P energy: -11.961
tors. eta vs tors. theta energy: -15.114
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: 115
Temperature: 0.900000
Total energy: -335.852956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.852956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.916731 (E_RNA)
where:
Base-Base interactions energy: -239.208
where: short stacking energy: -95.918
Base-Backbone interact. energy: -0.904
local terms energy: -95.804608
where:
bonds (distance) C4'-P energy: -20.332
bonds (distance) P-C4' energy: -17.699
flat angles C4'-P-C4' energy: -20.695
flat angles P-C4'-P energy: -14.440
tors. eta vs tors. theta energy: -22.639
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: 115
Temperature: 0.964286
Total energy: -327.365391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.365391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.635114 (E_RNA)
where:
Base-Base interactions energy: -231.310
where: short stacking energy: -94.668
Base-Backbone interact. energy: -0.508
local terms energy: -95.817568
where:
bonds (distance) C4'-P energy: -16.480
bonds (distance) P-C4' energy: -20.011
flat angles C4'-P-C4' energy: -19.121
flat angles P-C4'-P energy: -15.268
tors. eta vs tors. theta energy: -24.938
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 115
Temperature: 1.028571
Total energy: -315.403059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.403059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.487726 (E_RNA)
where:
Base-Base interactions energy: -231.413
where: short stacking energy: -89.008
Base-Backbone interact. energy: -0.163
local terms energy: -83.911806
where:
bonds (distance) C4'-P energy: -18.088
bonds (distance) P-C4' energy: -17.518
flat angles C4'-P-C4' energy: -15.910
flat angles P-C4'-P energy: -11.985
tors. eta vs tors. theta energy: -20.411
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 115
Temperature: 1.092857
Total energy: -286.000295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.000295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.326393 (E_RNA)
where:
Base-Base interactions energy: -193.373
where: short stacking energy: -78.284
Base-Backbone interact. energy: -0.488
local terms energy: -92.465363
where:
bonds (distance) C4'-P energy: -19.016
bonds (distance) P-C4' energy: -22.114
flat angles C4'-P-C4' energy: -20.191
flat angles P-C4'-P energy: -12.529
tors. eta vs tors. theta energy: -18.616
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 115
Temperature: 1.157143
Total energy: -283.376494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.376494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.616672 (E_RNA)
where:
Base-Base interactions energy: -192.781
where: short stacking energy: -70.084
Base-Backbone interact. energy: -1.401
local terms energy: -89.434728
where:
bonds (distance) C4'-P energy: -18.921
bonds (distance) P-C4' energy: -16.327
flat angles C4'-P-C4' energy: -18.303
flat angles P-C4'-P energy: -17.555
tors. eta vs tors. theta energy: -18.328
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 115
Temperature: 1.221429
Total energy: -277.784446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.784446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.074118 (E_RNA)
where:
Base-Base interactions energy: -197.441
where: short stacking energy: -72.966
Base-Backbone interact. energy: 0.678
local terms energy: -81.311232
where:
bonds (distance) C4'-P energy: -19.417
bonds (distance) P-C4' energy: -18.421
flat angles C4'-P-C4' energy: -17.689
flat angles P-C4'-P energy: -9.141
tors. eta vs tors. theta energy: -16.643
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: 3
=====================================
Write number: 115
Temperature: 1.285714
Total energy: -263.199068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.199068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.366203 (E_RNA)
where:
Base-Base interactions energy: -186.580
where: short stacking energy: -67.494
Base-Backbone interact. energy: -0.557
local terms energy: -76.229409
where:
bonds (distance) C4'-P energy: -14.259
bonds (distance) P-C4' energy: -16.376
flat angles C4'-P-C4' energy: -16.503
flat angles P-C4'-P energy: -13.682
tors. eta vs tors. theta energy: -15.409
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -217.102016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.102016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.095414 (E_RNA)
where:
Base-Base interactions energy: -158.983
where: short stacking energy: -53.800
Base-Backbone interact. energy: -0.751
local terms energy: -60.361906
where:
bonds (distance) C4'-P energy: -19.381
bonds (distance) P-C4' energy: -17.476
flat angles C4'-P-C4' energy: -10.767
flat angles P-C4'-P energy: -3.914
tors. eta vs tors. theta energy: -8.824
Dist. restrs. and SS energy: 2.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -333.395782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.395782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.575098 (E_RNA)
where:
Base-Base interactions energy: -237.555
where: short stacking energy: -91.705
Base-Backbone interact. energy: -0.952
local terms energy: -95.068221
where:
bonds (distance) C4'-P energy: -18.312
bonds (distance) P-C4' energy: -18.942
flat angles C4'-P-C4' energy: -20.734
flat angles P-C4'-P energy: -12.890
tors. eta vs tors. theta energy: -24.190
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: 2, replica: 5
=====================================
Write number: 116
Temperature: 0.964286
Total energy: -320.895232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.895232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.277167 (E_RNA)
where:
Base-Base interactions energy: -228.123
where: short stacking energy: -90.449
Base-Backbone interact. energy: -0.443
local terms energy: -92.711160
where:
bonds (distance) C4'-P energy: -21.979
bonds (distance) P-C4' energy: -17.794
flat angles C4'-P-C4' energy: -15.563
flat angles P-C4'-P energy: -14.561
tors. eta vs tors. theta energy: -22.815
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: 2
=====================================
Write number: 116
Temperature: 1.028571
Total energy: -327.009759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.009759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.248705 (E_RNA)
where:
Base-Base interactions energy: -232.413
where: short stacking energy: -94.962
Base-Backbone interact. energy: -0.611
local terms energy: -94.225028
where:
bonds (distance) C4'-P energy: -17.216
bonds (distance) P-C4' energy: -18.694
flat angles C4'-P-C4' energy: -19.893
flat angles P-C4'-P energy: -13.236
tors. eta vs tors. theta energy: -25.187
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: 1
=====================================
Write number: 116
Temperature: 1.092857
Total energy: -293.071069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.071069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.122234 (E_RNA)
where:
Base-Base interactions energy: -212.818
where: short stacking energy: -82.813
Base-Backbone interact. energy: -0.774
local terms energy: -79.530623
where:
bonds (distance) C4'-P energy: -16.053
bonds (distance) P-C4' energy: -18.585
flat angles C4'-P-C4' energy: -15.362
flat angles P-C4'-P energy: -10.951
tors. eta vs tors. theta energy: -18.580
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 116
Temperature: 1.157143
Total energy: -284.917825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.917825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.958951 (E_RNA)
where:
Base-Base interactions energy: -204.122
where: short stacking energy: -79.749
Base-Backbone interact. energy: -0.190
local terms energy: -80.647227
where:
bonds (distance) C4'-P energy: -13.373
bonds (distance) P-C4' energy: -18.128
flat angles C4'-P-C4' energy: -16.245
flat angles P-C4'-P energy: -12.889
tors. eta vs tors. theta energy: -20.011
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: 4
=====================================
Write number: 116
Temperature: 1.221429
Total energy: -261.349008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.349008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.487264 (E_RNA)
where:
Base-Base interactions energy: -187.192
where: short stacking energy: -70.531
Base-Backbone interact. energy: 1.163
local terms energy: -75.458661
where:
bonds (distance) C4'-P energy: -11.188
bonds (distance) P-C4' energy: -19.585
flat angles C4'-P-C4' energy: -21.082
flat angles P-C4'-P energy: -9.081
tors. eta vs tors. theta energy: -14.522
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: 116
Temperature: 1.285714
Total energy: -259.534986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.534986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.837112 (E_RNA)
where:
Base-Base interactions energy: -192.941
where: short stacking energy: -75.940
Base-Backbone interact. energy: -0.416
local terms energy: -66.480136
where:
bonds (distance) C4'-P energy: -9.103
bonds (distance) P-C4' energy: -13.237
flat angles C4'-P-C4' energy: -21.010
flat angles P-C4'-P energy: -12.327
tors. eta vs tors. theta energy: -10.804
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: 7
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -191.965086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.965086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.480584 (E_RNA)
where:
Base-Base interactions energy: -132.515
where: short stacking energy: -49.781
Base-Backbone interact. energy: -0.155
local terms energy: -61.810208
where:
bonds (distance) C4'-P energy: -15.387
bonds (distance) P-C4' energy: -14.472
flat angles C4'-P-C4' energy: -11.895
flat angles P-C4'-P energy: -8.946
tors. eta vs tors. theta energy: -11.111
Dist. restrs. and SS energy: 2.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -323.012676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.012676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.116167 (E_RNA)
where:
Base-Base interactions energy: -235.123
where: short stacking energy: -94.471
Base-Backbone interact. energy: 0.521
local terms energy: -88.514367
where:
bonds (distance) C4'-P energy: -15.696
bonds (distance) P-C4' energy: -17.886
flat angles C4'-P-C4' energy: -22.437
flat angles P-C4'-P energy: -8.714
tors. eta vs tors. theta energy: -23.781
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: 117
Temperature: 0.964286
Total energy: -333.390236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.390236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.402092 (E_RNA)
where:
Base-Base interactions energy: -236.355
where: short stacking energy: -94.419
Base-Backbone interact. energy: -0.744
local terms energy: -96.303414
where:
bonds (distance) C4'-P energy: -20.203
bonds (distance) P-C4' energy: -23.223
flat angles C4'-P-C4' energy: -16.794
flat angles P-C4'-P energy: -14.623
tors. eta vs tors. theta energy: -21.460
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: 5
=====================================
Write number: 117
Temperature: 1.028571
Total energy: -312.861781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.861781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.926501 (E_RNA)
where:
Base-Base interactions energy: -224.483
where: short stacking energy: -92.318
Base-Backbone interact. energy: -0.477
local terms energy: -87.967208
where:
bonds (distance) C4'-P energy: -20.970
bonds (distance) P-C4' energy: -17.156
flat angles C4'-P-C4' energy: -15.827
flat angles P-C4'-P energy: -10.341
tors. eta vs tors. theta energy: -23.672
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 117
Temperature: 1.092857
Total energy: -302.740399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.740399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.151388 (E_RNA)
where:
Base-Base interactions energy: -212.473
where: short stacking energy: -82.600
Base-Backbone interact. energy: -0.852
local terms energy: -89.826835
where:
bonds (distance) C4'-P energy: -17.649
bonds (distance) P-C4' energy: -19.088
flat angles C4'-P-C4' energy: -22.279
flat angles P-C4'-P energy: -11.867
tors. eta vs tors. theta energy: -18.943
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: 5, replica: 1
=====================================
Write number: 117
Temperature: 1.157143
Total energy: -292.330173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.330173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.435271 (E_RNA)
where:
Base-Base interactions energy: -209.420
where: short stacking energy: -81.748
Base-Backbone interact. energy: 0.687
local terms energy: -83.702562
where:
bonds (distance) C4'-P energy: -15.799
bonds (distance) P-C4' energy: -19.261
flat angles C4'-P-C4' energy: -13.329
flat angles P-C4'-P energy: -16.702
tors. eta vs tors. theta energy: -18.612
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 117
Temperature: 1.221429
Total energy: -260.588199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.588199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.622010 (E_RNA)
where:
Base-Base interactions energy: -191.872
where: short stacking energy: -69.674
Base-Backbone interact. energy: -0.023
local terms energy: -68.727103
where:
bonds (distance) C4'-P energy: -14.964
bonds (distance) P-C4' energy: -19.930
flat angles C4'-P-C4' energy: -9.879
flat angles P-C4'-P energy: -10.974
tors. eta vs tors. theta energy: -12.980
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 117
Temperature: 1.285714
Total energy: -265.022359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.022359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.153353 (E_RNA)
where:
Base-Base interactions energy: -197.558
where: short stacking energy: -69.553
Base-Backbone interact. energy: -0.539
local terms energy: -67.056277
where:
bonds (distance) C4'-P energy: -13.874
bonds (distance) P-C4' energy: -13.539
flat angles C4'-P-C4' energy: -18.805
flat angles P-C4'-P energy: -7.312
tors. eta vs tors. theta energy: -13.526
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -197.001679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.001679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.857446 (E_RNA)
where:
Base-Base interactions energy: -143.078
where: short stacking energy: -55.359
Base-Backbone interact. energy: -0.229
local terms energy: -55.550952
where:
bonds (distance) C4'-P energy: -18.294
bonds (distance) P-C4' energy: -13.939
flat angles C4'-P-C4' energy: -10.041
flat angles P-C4'-P energy: -3.956
tors. eta vs tors. theta energy: -9.320
Dist. restrs. and SS energy: 1.856 (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: 118
Temperature: 0.900000
Total energy: -335.550525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.550525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.550525 (E_RNA)
where:
Base-Base interactions energy: -233.898
where: short stacking energy: -95.213
Base-Backbone interact. energy: -0.435
local terms energy: -101.217310
where:
bonds (distance) C4'-P energy: -20.821
bonds (distance) P-C4' energy: -23.902
flat angles C4'-P-C4' energy: -19.608
flat angles P-C4'-P energy: -9.690
tors. eta vs tors. theta energy: -27.196
Dist. restrs. and SS energy: 0.000 (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: 118
Temperature: 0.964286
Total energy: -326.347804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.347804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.465512 (E_RNA)
where:
Base-Base interactions energy: -232.764
where: short stacking energy: -88.391
Base-Backbone interact. energy: -1.014
local terms energy: -92.687570
where:
bonds (distance) C4'-P energy: -17.736
bonds (distance) P-C4' energy: -21.889
flat angles C4'-P-C4' energy: -12.930
flat angles P-C4'-P energy: -17.714
tors. eta vs tors. theta energy: -22.420
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 118
Temperature: 1.028571
Total energy: -313.563336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.563336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.669538 (E_RNA)
where:
Base-Base interactions energy: -218.074
where: short stacking energy: -85.221
Base-Backbone interact. energy: -0.813
local terms energy: -94.782686
where:
bonds (distance) C4'-P energy: -19.431
bonds (distance) P-C4' energy: -19.140
flat angles C4'-P-C4' energy: -21.095
flat angles P-C4'-P energy: -11.100
tors. eta vs tors. theta energy: -24.017
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: 118
Temperature: 1.092857
Total energy: -283.366770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.366770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.371834 (E_RNA)
where:
Base-Base interactions energy: -201.450
where: short stacking energy: -78.615
Base-Backbone interact. energy: -0.088
local terms energy: -81.834013
where:
bonds (distance) C4'-P energy: -10.802
bonds (distance) P-C4' energy: -20.599
flat angles C4'-P-C4' energy: -17.719
flat angles P-C4'-P energy: -11.010
tors. eta vs tors. theta energy: -21.704
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: 3
=====================================
Write number: 118
Temperature: 1.157143
Total energy: -281.659797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.659797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.766372 (E_RNA)
where:
Base-Base interactions energy: -213.737
where: short stacking energy: -88.187
Base-Backbone interact. energy: -0.019
local terms energy: -68.009992
where:
bonds (distance) C4'-P energy: -13.811
bonds (distance) P-C4' energy: -12.480
flat angles C4'-P-C4' energy: -17.450
flat angles P-C4'-P energy: -12.531
tors. eta vs tors. theta energy: -11.738
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: 1
=====================================
Write number: 118
Temperature: 1.221429
Total energy: -281.539219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.539219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.673998 (E_RNA)
where:
Base-Base interactions energy: -204.848
where: short stacking energy: -75.014
Base-Backbone interact. energy: -0.112
local terms energy: -76.714368
where:
bonds (distance) C4'-P energy: -14.009
bonds (distance) P-C4' energy: -12.342
flat angles C4'-P-C4' energy: -16.374
flat angles P-C4'-P energy: -13.464
tors. eta vs tors. theta energy: -20.525
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: 4
=====================================
Write number: 118
Temperature: 1.285714
Total energy: -257.976027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.976027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.196454 (E_RNA)
where:
Base-Base interactions energy: -188.164
where: short stacking energy: -69.861
Base-Backbone interact. energy: -0.290
local terms energy: -69.743220
where:
bonds (distance) C4'-P energy: -8.712
bonds (distance) P-C4' energy: -16.829
flat angles C4'-P-C4' energy: -16.580
flat angles P-C4'-P energy: -14.687
tors. eta vs tors. theta energy: -12.936
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: 7
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -205.009751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.009751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.727674 (E_RNA)
where:
Base-Base interactions energy: -145.178
where: short stacking energy: -59.938
Base-Backbone interact. energy: 0.321
local terms energy: -65.870851
where:
bonds (distance) C4'-P energy: -14.292
bonds (distance) P-C4' energy: -15.417
flat angles C4'-P-C4' energy: -17.217
flat angles P-C4'-P energy: -6.647
tors. eta vs tors. theta energy: -12.298
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: 1, replica: 8
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -331.778300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.778300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.870006 (E_RNA)
where:
Base-Base interactions energy: -235.883
where: short stacking energy: -97.348
Base-Backbone interact. energy: -0.664
local terms energy: -95.322755
where:
bonds (distance) C4'-P energy: -20.059
bonds (distance) P-C4' energy: -21.802
flat angles C4'-P-C4' energy: -18.834
flat angles P-C4'-P energy: -7.784
tors. eta vs tors. theta energy: -26.845
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 119
Temperature: 0.964286
Total energy: -331.008932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.008932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.031878 (E_RNA)
where:
Base-Base interactions energy: -240.887
where: short stacking energy: -97.873
Base-Backbone interact. energy: -1.023
local terms energy: -89.121632
where:
bonds (distance) C4'-P energy: -17.588
bonds (distance) P-C4' energy: -21.923
flat angles C4'-P-C4' energy: -15.492
flat angles P-C4'-P energy: -13.868
tors. eta vs tors. theta energy: -20.250
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 119
Temperature: 1.028571
Total energy: -319.928324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.928324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.062232 (E_RNA)
where:
Base-Base interactions energy: -227.216
where: short stacking energy: -90.746
Base-Backbone interact. energy: -0.856
local terms energy: -91.990056
where:
bonds (distance) C4'-P energy: -18.555
bonds (distance) P-C4' energy: -21.075
flat angles C4'-P-C4' energy: -18.468
flat angles P-C4'-P energy: -11.855
tors. eta vs tors. theta energy: -22.037
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: 119
Temperature: 1.092857
Total energy: -265.321473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.321473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.680971 (E_RNA)
where:
Base-Base interactions energy: -188.989
where: short stacking energy: -71.824
Base-Backbone interact. energy: 0.480
local terms energy: -77.171959
where:
bonds (distance) C4'-P energy: -10.637
bonds (distance) P-C4' energy: -21.062
flat angles C4'-P-C4' energy: -15.303
flat angles P-C4'-P energy: -15.340
tors. eta vs tors. theta energy: -14.830
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 119
Temperature: 1.157143
Total energy: -277.454573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.454573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.579254 (E_RNA)
where:
Base-Base interactions energy: -196.055
where: short stacking energy: -72.308
Base-Backbone interact. energy: 0.701
local terms energy: -82.225278
where:
bonds (distance) C4'-P energy: -16.114
bonds (distance) P-C4' energy: -18.938
flat angles C4'-P-C4' energy: -17.494
flat angles P-C4'-P energy: -12.231
tors. eta vs tors. theta energy: -17.448
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: 4
=====================================
Write number: 119
Temperature: 1.221429
Total energy: -267.704372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.704372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.860295 (E_RNA)
where:
Base-Base interactions energy: -190.974
where: short stacking energy: -73.310
Base-Backbone interact. energy: -0.447
local terms energy: -76.439250
where:
bonds (distance) C4'-P energy: -16.936
bonds (distance) P-C4' energy: -15.606
flat angles C4'-P-C4' energy: -18.576
flat angles P-C4'-P energy: -11.010
tors. eta vs tors. theta energy: -14.310
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 119
Temperature: 1.285714
Total energy: -284.402825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.402825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.431570 (E_RNA)
where:
Base-Base interactions energy: -199.234
where: short stacking energy: -75.699
Base-Backbone interact. energy: -1.160
local terms energy: -84.037622
where:
bonds (distance) C4'-P energy: -12.549
bonds (distance) P-C4' energy: -20.833
flat angles C4'-P-C4' energy: -19.106
flat angles P-C4'-P energy: -12.373
tors. eta vs tors. theta energy: -19.177
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: 7
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -177.251583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.251583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.774337 (E_RNA)
where:
Base-Base interactions energy: -118.620
where: short stacking energy: -44.363
Base-Backbone interact. energy: 1.991
local terms energy: -65.145753
where:
bonds (distance) C4'-P energy: -15.546
bonds (distance) P-C4' energy: -16.169
flat angles C4'-P-C4' energy: -14.204
flat angles P-C4'-P energy: -8.721
tors. eta vs tors. theta energy: -10.506
Dist. restrs. and SS energy: 4.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -337.711282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.711282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.745457 (E_RNA)
where:
Base-Base interactions energy: -250.005
where: short stacking energy: -107.074
Base-Backbone interact. energy: -0.515
local terms energy: -87.225828
where:
bonds (distance) C4'-P energy: -11.929
bonds (distance) P-C4' energy: -23.001
flat angles C4'-P-C4' energy: -15.880
flat angles P-C4'-P energy: -11.225
tors. eta vs tors. theta energy: -25.191
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: 120
Temperature: 0.964286
Total energy: -328.228710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.228710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.244770 (E_RNA)
where:
Base-Base interactions energy: -236.337
where: short stacking energy: -95.104
Base-Backbone interact. energy: -0.654
local terms energy: -91.254396
where:
bonds (distance) C4'-P energy: -18.431
bonds (distance) P-C4' energy: -12.583
flat angles C4'-P-C4' energy: -21.264
flat angles P-C4'-P energy: -14.441
tors. eta vs tors. theta energy: -24.535
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 120
Temperature: 1.028571
Total energy: -311.783264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.783264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.989002 (E_RNA)
where:
Base-Base interactions energy: -224.093
where: short stacking energy: -80.795
Base-Backbone interact. energy: -0.485
local terms energy: -87.410688
where:
bonds (distance) C4'-P energy: -11.912
bonds (distance) P-C4' energy: -22.176
flat angles C4'-P-C4' energy: -18.961
flat angles P-C4'-P energy: -13.418
tors. eta vs tors. theta energy: -20.944
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: 120
Temperature: 1.092857
Total energy: -280.845253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.845253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.140591 (E_RNA)
where:
Base-Base interactions energy: -191.097
where: short stacking energy: -77.227
Base-Backbone interact. energy: -0.632
local terms energy: -90.411530
where:
bonds (distance) C4'-P energy: -18.611
bonds (distance) P-C4' energy: -18.036
flat angles C4'-P-C4' energy: -21.269
flat angles P-C4'-P energy: -15.548
tors. eta vs tors. theta energy: -16.948
Dist. restrs. and SS energy: 1.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 120
Temperature: 1.157143
Total energy: -282.276481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.276481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.522861 (E_RNA)
where:
Base-Base interactions energy: -201.242
where: short stacking energy: -79.004
Base-Backbone interact. energy: 1.056
local terms energy: -82.336551
where:
bonds (distance) C4'-P energy: -18.723
bonds (distance) P-C4' energy: -12.361
flat angles C4'-P-C4' energy: -18.178
flat angles P-C4'-P energy: -12.530
tors. eta vs tors. theta energy: -20.545
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: 120
Temperature: 1.221429
Total energy: -267.132758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.132758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.209493 (E_RNA)
where:
Base-Base interactions energy: -193.245
where: short stacking energy: -67.009
Base-Backbone interact. energy: 4.240
local terms energy: -78.204723
where:
bonds (distance) C4'-P energy: -19.219
bonds (distance) P-C4' energy: -16.056
flat angles C4'-P-C4' energy: -15.648
flat angles P-C4'-P energy: -14.548
tors. eta vs tors. theta energy: -12.734
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: 1
=====================================
Write number: 120
Temperature: 1.285714
Total energy: -279.457449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.457449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.655478 (E_RNA)
where:
Base-Base interactions energy: -201.806
where: short stacking energy: -73.362
Base-Backbone interact. energy: -0.315
local terms energy: -77.534376
where:
bonds (distance) C4'-P energy: -12.042
bonds (distance) P-C4' energy: -16.871
flat angles C4'-P-C4' energy: -21.253
flat angles P-C4'-P energy: -9.345
tors. eta vs tors. theta energy: -18.023
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: 7
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -190.843989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.843989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.010540 (E_RNA)
where:
Base-Base interactions energy: -124.769
where: short stacking energy: -38.936
Base-Backbone interact. energy: -0.153
local terms energy: -68.088625
where:
bonds (distance) C4'-P energy: -11.881
bonds (distance) P-C4' energy: -16.136
flat angles C4'-P-C4' energy: -22.555
flat angles P-C4'-P energy: -11.952
tors. eta vs tors. theta energy: -5.565
Dist. restrs. and SS energy: 2.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -339.794336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.794336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.920818 (E_RNA)
where:
Base-Base interactions energy: -251.060
where: short stacking energy: -95.179
Base-Backbone interact. energy: 0.556
local terms energy: -89.417193
where:
bonds (distance) C4'-P energy: -13.912
bonds (distance) P-C4' energy: -22.073
flat angles C4'-P-C4' energy: -16.511
flat angles P-C4'-P energy: -15.328
tors. eta vs tors. theta energy: -21.595
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: 121
Temperature: 0.964286
Total energy: -339.315292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.315292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.382359 (E_RNA)
where:
Base-Base interactions energy: -249.860
where: short stacking energy: -98.759
Base-Backbone interact. energy: -0.962
local terms energy: -88.560954
where:
bonds (distance) C4'-P energy: -20.181
bonds (distance) P-C4' energy: -18.986
flat angles C4'-P-C4' energy: -18.685
flat angles P-C4'-P energy: -9.689
tors. eta vs tors. theta energy: -21.019
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 121
Temperature: 1.028571
Total energy: -304.520337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.520337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.671157 (E_RNA)
where:
Base-Base interactions energy: -215.586
where: short stacking energy: -79.132
Base-Backbone interact. energy: -1.317
local terms energy: -87.768292
where:
bonds (distance) C4'-P energy: -15.575
bonds (distance) P-C4' energy: -17.575
flat angles C4'-P-C4' energy: -18.885
flat angles P-C4'-P energy: -14.774
tors. eta vs tors. theta energy: -20.958
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 121
Temperature: 1.092857
Total energy: -270.185118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.185118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.200628 (E_RNA)
where:
Base-Base interactions energy: -198.821
where: short stacking energy: -79.506
Base-Backbone interact. energy: -0.837
local terms energy: -70.542645
where:
bonds (distance) C4'-P energy: -15.915
bonds (distance) P-C4' energy: -13.211
flat angles C4'-P-C4' energy: -17.686
flat angles P-C4'-P energy: -11.170
tors. eta vs tors. theta energy: -12.560
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: 3
=====================================
Write number: 121
Temperature: 1.157143
Total energy: -282.680815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.680815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.691970 (E_RNA)
where:
Base-Base interactions energy: -214.880
where: short stacking energy: -72.104
Base-Backbone interact. energy: 2.733
local terms energy: -70.544212
where:
bonds (distance) C4'-P energy: -13.133
bonds (distance) P-C4' energy: -18.547
flat angles C4'-P-C4' energy: -17.099
flat angles P-C4'-P energy: -10.642
tors. eta vs tors. theta energy: -11.123
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 121
Temperature: 1.221429
Total energy: -290.923283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.923283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.128891 (E_RNA)
where:
Base-Base interactions energy: -208.120
where: short stacking energy: -74.965
Base-Backbone interact. energy: -0.788
local terms energy: -82.221303
where:
bonds (distance) C4'-P energy: -17.715
bonds (distance) P-C4' energy: -20.406
flat angles C4'-P-C4' energy: -15.003
flat angles P-C4'-P energy: -9.077
tors. eta vs tors. theta energy: -20.020
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 121
Temperature: 1.285714
Total energy: -261.401601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.401601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.586609 (E_RNA)
where:
Base-Base interactions energy: -177.974
where: short stacking energy: -67.818
Base-Backbone interact. energy: 1.216
local terms energy: -84.828473
where:
bonds (distance) C4'-P energy: -22.452
bonds (distance) P-C4' energy: -19.603
flat angles C4'-P-C4' energy: -18.089
flat angles P-C4'-P energy: -10.307
tors. eta vs tors. theta energy: -14.378
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: 7
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -189.998756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.998756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.204823 (E_RNA)
where:
Base-Base interactions energy: -128.065
where: short stacking energy: -48.699
Base-Backbone interact. energy: -0.980
local terms energy: -68.159577
where:
bonds (distance) C4'-P energy: -12.098
bonds (distance) P-C4' energy: -20.157
flat angles C4'-P-C4' energy: -17.463
flat angles P-C4'-P energy: -6.033
tors. eta vs tors. theta energy: -12.409
Dist. restrs. and SS energy: 7.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -349.787628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.787628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.804355 (E_RNA)
where:
Base-Base interactions energy: -252.963
where: short stacking energy: -97.284
Base-Backbone interact. energy: -0.898
local terms energy: -95.943169
where:
bonds (distance) C4'-P energy: -16.826
bonds (distance) P-C4' energy: -20.710
flat angles C4'-P-C4' energy: -22.055
flat angles P-C4'-P energy: -12.395
tors. eta vs tors. theta energy: -23.957
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: 122
Temperature: 0.964286
Total energy: -333.445097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.445097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.545123 (E_RNA)
where:
Base-Base interactions energy: -235.301
where: short stacking energy: -89.114
Base-Backbone interact. energy: -0.487
local terms energy: -97.757063
where:
bonds (distance) C4'-P energy: -20.934
bonds (distance) P-C4' energy: -18.976
flat angles C4'-P-C4' energy: -20.301
flat angles P-C4'-P energy: -12.784
tors. eta vs tors. theta energy: -24.762
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: 5
=====================================
Write number: 122
Temperature: 1.028571
Total energy: -320.285995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.285995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.365111 (E_RNA)
where:
Base-Base interactions energy: -232.693
where: short stacking energy: -91.692
Base-Backbone interact. energy: 1.280
local terms energy: -88.951623
where:
bonds (distance) C4'-P energy: -17.956
bonds (distance) P-C4' energy: -14.511
flat angles C4'-P-C4' energy: -21.413
flat angles P-C4'-P energy: -12.851
tors. eta vs tors. theta energy: -22.219
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: 6
=====================================
Write number: 122
Temperature: 1.092857
Total energy: -272.188790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.188790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.446780 (E_RNA)
where:
Base-Base interactions energy: -191.601
where: short stacking energy: -77.400
Base-Backbone interact. energy: 0.094
local terms energy: -80.939746
where:
bonds (distance) C4'-P energy: -16.520
bonds (distance) P-C4' energy: -16.126
flat angles C4'-P-C4' energy: -19.941
flat angles P-C4'-P energy: -9.852
tors. eta vs tors. theta energy: -18.501
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 122
Temperature: 1.157143
Total energy: -281.789265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.789265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.645953 (E_RNA)
where:
Base-Base interactions energy: -203.883
where: short stacking energy: -74.174
Base-Backbone interact. energy: -0.439
local terms energy: -78.323994
where:
bonds (distance) C4'-P energy: -17.366
bonds (distance) P-C4' energy: -12.533
flat angles C4'-P-C4' energy: -20.981
flat angles P-C4'-P energy: -14.165
tors. eta vs tors. theta energy: -13.279
Dist. restrs. and SS energy: 0.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 122
Temperature: 1.221429
Total energy: -271.802682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.802682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.126630 (E_RNA)
where:
Base-Base interactions energy: -199.867
where: short stacking energy: -68.555
Base-Backbone interact. energy: -0.001
local terms energy: -72.258593
where:
bonds (distance) C4'-P energy: -15.249
bonds (distance) P-C4' energy: -17.254
flat angles C4'-P-C4' energy: -17.744
flat angles P-C4'-P energy: -11.281
tors. eta vs tors. theta energy: -10.730
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: 4
=====================================
Write number: 122
Temperature: 1.285714
Total energy: -251.610945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.610945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.920875 (E_RNA)
where:
Base-Base interactions energy: -177.050
where: short stacking energy: -63.780
Base-Backbone interact. energy: 1.010
local terms energy: -75.881054
where:
bonds (distance) C4'-P energy: -16.702
bonds (distance) P-C4' energy: -19.665
flat angles C4'-P-C4' energy: -12.894
flat angles P-C4'-P energy: -14.014
tors. eta vs tors. theta energy: -12.607
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: 7
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -185.635602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.635602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.951544 (E_RNA)
where:
Base-Base interactions energy: -132.500
where: short stacking energy: -54.914
Base-Backbone interact. energy: -0.027
local terms energy: -59.424008
where:
bonds (distance) C4'-P energy: -13.449
bonds (distance) P-C4' energy: -16.826
flat angles C4'-P-C4' energy: -15.732
flat angles P-C4'-P energy: -12.498
tors. eta vs tors. theta energy: -0.918
Dist. restrs. and SS energy: 6.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -343.611391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.611391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.850926 (E_RNA)
where:
Base-Base interactions energy: -240.516
where: short stacking energy: -93.480
Base-Backbone interact. energy: 2.455
local terms energy: -105.790235
where:
bonds (distance) C4'-P energy: -19.336
bonds (distance) P-C4' energy: -22.394
flat angles C4'-P-C4' energy: -24.420
flat angles P-C4'-P energy: -15.726
tors. eta vs tors. theta energy: -23.915
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 123
Temperature: 0.964286
Total energy: -317.936435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.936435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.660998 (E_RNA)
where:
Base-Base interactions energy: -220.372
where: short stacking energy: -87.557
Base-Backbone interact. energy: -0.765
local terms energy: -97.523950
where:
bonds (distance) C4'-P energy: -19.271
bonds (distance) P-C4' energy: -22.433
flat angles C4'-P-C4' energy: -19.920
flat angles P-C4'-P energy: -12.673
tors. eta vs tors. theta energy: -23.227
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: 3, replica: 2
=====================================
Write number: 123
Temperature: 1.028571
Total energy: -342.748059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.748059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.869608 (E_RNA)
where:
Base-Base interactions energy: -251.838
where: short stacking energy: -97.244
Base-Backbone interact. energy: -0.318
local terms energy: -90.713361
where:
bonds (distance) C4'-P energy: -18.344
bonds (distance) P-C4' energy: -20.572
flat angles C4'-P-C4' energy: -19.174
flat angles P-C4'-P energy: -11.762
tors. eta vs tors. theta energy: -20.862
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 123
Temperature: 1.092857
Total energy: -273.495441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.495441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.675864 (E_RNA)
where:
Base-Base interactions energy: -192.775
where: short stacking energy: -65.447
Base-Backbone interact. energy: -0.794
local terms energy: -81.106181
where:
bonds (distance) C4'-P energy: -15.278
bonds (distance) P-C4' energy: -15.864
flat angles C4'-P-C4' energy: -19.881
flat angles P-C4'-P energy: -14.147
tors. eta vs tors. theta energy: -15.937
Dist. restrs. and SS energy: 1.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 123
Temperature: 1.157143
Total energy: -261.415930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.415930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.439702 (E_RNA)
where:
Base-Base interactions energy: -188.932
where: short stacking energy: -67.936
Base-Backbone interact. energy: -1.917
local terms energy: -70.590387
where:
bonds (distance) C4'-P energy: -8.117
bonds (distance) P-C4' energy: -16.222
flat angles C4'-P-C4' energy: -20.183
flat angles P-C4'-P energy: -4.647
tors. eta vs tors. theta energy: -21.422
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: 3
=====================================
Write number: 123
Temperature: 1.221429
Total energy: -290.227203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.227203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.232430 (E_RNA)
where:
Base-Base interactions energy: -211.085
where: short stacking energy: -78.659
Base-Backbone interact. energy: 1.630
local terms energy: -80.776684
where:
bonds (distance) C4'-P energy: -16.348
bonds (distance) P-C4' energy: -18.561
flat angles C4'-P-C4' energy: -15.127
flat angles P-C4'-P energy: -13.686
tors. eta vs tors. theta energy: -17.056
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: 7, replica: 4
=====================================
Write number: 123
Temperature: 1.285714
Total energy: -275.692693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.692693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.770281 (E_RNA)
where:
Base-Base interactions energy: -200.644
where: short stacking energy: -74.303
Base-Backbone interact. energy: -0.483
local terms energy: -74.642899
where:
bonds (distance) C4'-P energy: -15.563
bonds (distance) P-C4' energy: -15.589
flat angles C4'-P-C4' energy: -21.089
flat angles P-C4'-P energy: -7.587
tors. eta vs tors. theta energy: -14.815
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -191.085426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.085426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.153375 (E_RNA)
where:
Base-Base interactions energy: -132.612
where: short stacking energy: -47.924
Base-Backbone interact. energy: -0.532
local terms energy: -61.009194
where:
bonds (distance) C4'-P energy: -16.175
bonds (distance) P-C4' energy: -17.612
flat angles C4'-P-C4' energy: -16.113
flat angles P-C4'-P energy: -6.001
tors. eta vs tors. theta energy: -5.108
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: 1, replica: 8
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -339.179131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.179131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.252534 (E_RNA)
where:
Base-Base interactions energy: -243.977
where: short stacking energy: -93.942
Base-Backbone interact. energy: -0.486
local terms energy: -94.788986
where:
bonds (distance) C4'-P energy: -21.665
bonds (distance) P-C4' energy: -13.973
flat angles C4'-P-C4' energy: -16.961
flat angles P-C4'-P energy: -16.055
tors. eta vs tors. theta energy: -26.135
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 124
Temperature: 0.964286
Total energy: -320.665408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.665408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.968393 (E_RNA)
where:
Base-Base interactions energy: -227.617
where: short stacking energy: -84.973
Base-Backbone interact. energy: 0.966
local terms energy: -94.317408
where:
bonds (distance) C4'-P energy: -20.201
bonds (distance) P-C4' energy: -18.622
flat angles C4'-P-C4' energy: -18.970
flat angles P-C4'-P energy: -14.298
tors. eta vs tors. theta energy: -22.226
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: 2
=====================================
Write number: 124
Temperature: 1.028571
Total energy: -331.386270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.386270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.400823 (E_RNA)
where:
Base-Base interactions energy: -237.610
where: short stacking energy: -90.601
Base-Backbone interact. energy: 0.055
local terms energy: -93.845502
where:
bonds (distance) C4'-P energy: -13.740
bonds (distance) P-C4' energy: -20.209
flat angles C4'-P-C4' energy: -21.426
flat angles P-C4'-P energy: -13.490
tors. eta vs tors. theta energy: -24.980
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: 124
Temperature: 1.092857
Total energy: -292.207543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.207543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.892301 (E_RNA)
where:
Base-Base interactions energy: -214.899
where: short stacking energy: -82.343
Base-Backbone interact. energy: -0.463
local terms energy: -77.529740
where:
bonds (distance) C4'-P energy: -16.671
bonds (distance) P-C4' energy: -13.806
flat angles C4'-P-C4' energy: -22.667
flat angles P-C4'-P energy: -11.049
tors. eta vs tors. theta energy: -13.337
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: 3
=====================================
Write number: 124
Temperature: 1.157143
Total energy: -276.145118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.145118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.328504 (E_RNA)
where:
Base-Base interactions energy: -192.498
where: short stacking energy: -75.397
Base-Backbone interact. energy: 1.542
local terms energy: -85.372622
where:
bonds (distance) C4'-P energy: -20.009
bonds (distance) P-C4' energy: -16.978
flat angles C4'-P-C4' energy: -16.209
flat angles P-C4'-P energy: -15.251
tors. eta vs tors. theta energy: -16.926
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: 124
Temperature: 1.221429
Total energy: -264.719184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.719184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.992433 (E_RNA)
where:
Base-Base interactions energy: -185.333
where: short stacking energy: -71.927
Base-Backbone interact. energy: 0.468
local terms energy: -80.127305
where:
bonds (distance) C4'-P energy: -12.863
bonds (distance) P-C4' energy: -16.565
flat angles C4'-P-C4' energy: -20.819
flat angles P-C4'-P energy: -6.768
tors. eta vs tors. theta energy: -23.112
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 124
Temperature: 1.285714
Total energy: -282.118515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.118515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.175597 (E_RNA)
where:
Base-Base interactions energy: -208.712
where: short stacking energy: -76.147
Base-Backbone interact. energy: 0.042
local terms energy: -73.506298
where:
bonds (distance) C4'-P energy: -12.007
bonds (distance) P-C4' energy: -18.566
flat angles C4'-P-C4' energy: -19.588
flat angles P-C4'-P energy: -11.355
tors. eta vs tors. theta energy: -11.990
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -185.791859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.791859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.471564 (E_RNA)
where:
Base-Base interactions energy: -124.023
where: short stacking energy: -46.216
Base-Backbone interact. energy: -1.004
local terms energy: -70.444549
where:
bonds (distance) C4'-P energy: -16.183
bonds (distance) P-C4' energy: -16.973
flat angles C4'-P-C4' energy: -18.102
flat angles P-C4'-P energy: -11.819
tors. eta vs tors. theta energy: -7.367
Dist. restrs. and SS energy: 9.680 (S_DIST_RNA)
chem. 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: -336.571294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.571294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.817921 (E_RNA)
where:
Base-Base interactions energy: -240.308
where: short stacking energy: -92.431
Base-Backbone interact. energy: -0.328
local terms energy: -96.182143
where:
bonds (distance) C4'-P energy: -16.979
bonds (distance) P-C4' energy: -20.806
flat angles C4'-P-C4' energy: -19.802
flat angles P-C4'-P energy: -14.099
tors. eta vs tors. theta energy: -24.496
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: 125
Temperature: 0.964286
Total energy: -336.951016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.951016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.097778 (E_RNA)
where:
Base-Base interactions energy: -245.558
where: short stacking energy: -103.782
Base-Backbone interact. energy: 1.641
local terms energy: -93.180941
where:
bonds (distance) C4'-P energy: -18.117
bonds (distance) P-C4' energy: -17.243
flat angles C4'-P-C4' energy: -20.730
flat angles P-C4'-P energy: -12.788
tors. eta vs tors. theta energy: -24.303
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: 5
=====================================
Write number: 125
Temperature: 1.028571
Total energy: -322.675196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.675196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.804929 (E_RNA)
where:
Base-Base interactions energy: -231.359
where: short stacking energy: -88.925
Base-Backbone interact. energy: 0.532
local terms energy: -91.977579
where:
bonds (distance) C4'-P energy: -20.010
bonds (distance) P-C4' energy: -17.418
flat angles C4'-P-C4' energy: -18.352
flat angles P-C4'-P energy: -12.372
tors. eta vs tors. theta energy: -23.826
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: 1
=====================================
Write number: 125
Temperature: 1.092857
Total energy: -300.815524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.815524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.968820 (E_RNA)
where:
Base-Base interactions energy: -214.597
where: short stacking energy: -79.608
Base-Backbone interact. energy: -0.005
local terms energy: -86.367213
where:
bonds (distance) C4'-P energy: -19.926
bonds (distance) P-C4' energy: -16.148
flat angles C4'-P-C4' energy: -19.466
flat angles P-C4'-P energy: -12.603
tors. eta vs tors. theta energy: -18.224
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: 3
=====================================
Write number: 125
Temperature: 1.157143
Total energy: -272.172876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.172876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.293860 (E_RNA)
where:
Base-Base interactions energy: -190.291
where: short stacking energy: -74.828
Base-Backbone interact. energy: 0.545
local terms energy: -82.547666
where:
bonds (distance) C4'-P energy: -18.890
bonds (distance) P-C4' energy: -13.745
flat angles C4'-P-C4' energy: -20.827
flat angles P-C4'-P energy: -12.407
tors. eta vs tors. theta energy: -16.678
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: 4
=====================================
Write number: 125
Temperature: 1.221429
Total energy: -264.785635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.785635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.958779 (E_RNA)
where:
Base-Base interactions energy: -186.928
where: short stacking energy: -65.419
Base-Backbone interact. energy: -0.089
local terms energy: -77.941695
where:
bonds (distance) C4'-P energy: -16.333
bonds (distance) P-C4' energy: -20.790
flat angles C4'-P-C4' energy: -15.926
flat angles P-C4'-P energy: -11.992
tors. eta vs tors. theta energy: -12.900
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 125
Temperature: 1.285714
Total energy: -249.280317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.280317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.317898 (E_RNA)
where:
Base-Base interactions energy: -166.662
where: short stacking energy: -65.125
Base-Backbone interact. energy: -0.731
local terms energy: -81.925399
where:
bonds (distance) C4'-P energy: -15.224
bonds (distance) P-C4' energy: -20.729
flat angles C4'-P-C4' energy: -21.828
flat angles P-C4'-P energy: -5.569
tors. eta vs tors. theta energy: -18.575
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -208.734715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.734715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.659659 (E_RNA)
where:
Base-Base interactions energy: -144.917
where: short stacking energy: -59.807
Base-Backbone interact. energy: -0.861
local terms energy: -66.881652
where:
bonds (distance) C4'-P energy: -13.576
bonds (distance) P-C4' energy: -19.728
flat angles C4'-P-C4' energy: -15.679
flat angles P-C4'-P energy: -4.531
tors. eta vs tors. theta energy: -13.367
Dist. restrs. and SS energy: 3.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -340.966194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.966194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.973446 (E_RNA)
where:
Base-Base interactions energy: -251.256
where: short stacking energy: -98.985
Base-Backbone interact. energy: -0.159
local terms energy: -89.558017
where:
bonds (distance) C4'-P energy: -18.158
bonds (distance) P-C4' energy: -16.403
flat angles C4'-P-C4' energy: -18.429
flat angles P-C4'-P energy: -15.251
tors. eta vs tors. theta energy: -21.317
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: 126
Temperature: 0.964286
Total energy: -326.727393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.727393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.928491 (E_RNA)
where:
Base-Base interactions energy: -234.664
where: short stacking energy: -91.039
Base-Backbone interact. energy: -0.188
local terms energy: -92.076199
where:
bonds (distance) C4'-P energy: -20.928
bonds (distance) P-C4' energy: -18.902
flat angles C4'-P-C4' energy: -17.804
flat angles P-C4'-P energy: -11.211
tors. eta vs tors. theta energy: -23.231
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: 126
Temperature: 1.028571
Total energy: -301.928377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.928377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.063456 (E_RNA)
where:
Base-Base interactions energy: -220.143
where: short stacking energy: -75.942
Base-Backbone interact. energy: -0.328
local terms energy: -81.592691
where:
bonds (distance) C4'-P energy: -17.493
bonds (distance) P-C4' energy: -18.732
flat angles C4'-P-C4' energy: -15.960
flat angles P-C4'-P energy: -11.743
tors. eta vs tors. theta energy: -17.664
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: 5
=====================================
Write number: 126
Temperature: 1.092857
Total energy: -320.172572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.172572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.303973 (E_RNA)
where:
Base-Base interactions energy: -220.574
where: short stacking energy: -85.019
Base-Backbone interact. energy: -0.699
local terms energy: -99.031294
where:
bonds (distance) C4'-P energy: -18.117
bonds (distance) P-C4' energy: -23.466
flat angles C4'-P-C4' energy: -21.269
flat angles P-C4'-P energy: -13.678
tors. eta vs tors. theta energy: -22.501
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: 3
=====================================
Write number: 126
Temperature: 1.157143
Total energy: -280.994560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.994560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.433015 (E_RNA)
where:
Base-Base interactions energy: -198.888
where: short stacking energy: -82.830
Base-Backbone interact. energy: -0.708
local terms energy: -81.837043
where:
bonds (distance) C4'-P energy: -16.235
bonds (distance) P-C4' energy: -16.618
flat angles C4'-P-C4' energy: -19.514
flat angles P-C4'-P energy: -12.270
tors. eta vs tors. theta energy: -17.200
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: 6, replica: 4
=====================================
Write number: 126
Temperature: 1.221429
Total energy: -276.463345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.463345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.525645 (E_RNA)
where:
Base-Base interactions energy: -197.163
where: short stacking energy: -71.269
Base-Backbone interact. energy: 1.894
local terms energy: -81.256600
where:
bonds (distance) C4'-P energy: -18.627
bonds (distance) P-C4' energy: -18.104
flat angles C4'-P-C4' energy: -18.021
flat angles P-C4'-P energy: -10.222
tors. eta vs tors. theta energy: -16.283
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: 6
=====================================
Write number: 126
Temperature: 1.285714
Total energy: -239.107188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.107188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.824180 (E_RNA)
where:
Base-Base interactions energy: -166.629
where: short stacking energy: -65.585
Base-Backbone interact. energy: 4.558
local terms energy: -77.752815
where:
bonds (distance) C4'-P energy: -13.008
bonds (distance) P-C4' energy: -20.393
flat angles C4'-P-C4' energy: -20.277
flat angles P-C4'-P energy: -10.173
tors. eta vs tors. theta energy: -13.902
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -213.012246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.012246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.840084 (E_RNA)
where:
Base-Base interactions energy: -155.158
where: short stacking energy: -51.311
Base-Backbone interact. energy: -0.704
local terms energy: -60.978272
where:
bonds (distance) C4'-P energy: -12.660
bonds (distance) P-C4' energy: -19.443
flat angles C4'-P-C4' energy: -10.854
flat angles P-C4'-P energy: -7.768
tors. eta vs tors. theta energy: -10.254
Dist. restrs. and SS energy: 3.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -341.394693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.394693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.499956 (E_RNA)
where:
Base-Base interactions energy: -240.154
where: short stacking energy: -95.432
Base-Backbone interact. energy: -0.317
local terms energy: -101.029286
where:
bonds (distance) C4'-P energy: -17.393
bonds (distance) P-C4' energy: -21.608
flat angles C4'-P-C4' energy: -19.441
flat angles P-C4'-P energy: -17.570
tors. eta vs tors. theta energy: -25.017
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 127
Temperature: 0.964286
Total energy: -347.779124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.779124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.811335 (E_RNA)
where:
Base-Base interactions energy: -250.330
where: short stacking energy: -92.938
Base-Backbone interact. energy: -0.917
local terms energy: -96.563709
where:
bonds (distance) C4'-P energy: -15.303
bonds (distance) P-C4' energy: -23.479
flat angles C4'-P-C4' energy: -21.451
flat angles P-C4'-P energy: -11.298
tors. eta vs tors. theta energy: -25.032
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: 1
=====================================
Write number: 127
Temperature: 1.028571
Total energy: -301.347633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.347633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.429060 (E_RNA)
where:
Base-Base interactions energy: -220.333
where: short stacking energy: -85.962
Base-Backbone interact. energy: -0.484
local terms energy: -80.612161
where:
bonds (distance) C4'-P energy: -14.429
bonds (distance) P-C4' energy: -17.645
flat angles C4'-P-C4' energy: -17.311
flat angles P-C4'-P energy: -10.733
tors. eta vs tors. theta energy: -20.494
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: 127
Temperature: 1.092857
Total energy: -316.579403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.579403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.799051 (E_RNA)
where:
Base-Base interactions energy: -221.776
where: short stacking energy: -90.141
Base-Backbone interact. energy: -0.601
local terms energy: -94.421628
where:
bonds (distance) C4'-P energy: -20.563
bonds (distance) P-C4' energy: -17.681
flat angles C4'-P-C4' energy: -18.833
flat angles P-C4'-P energy: -15.280
tors. eta vs tors. theta energy: -22.065
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 127
Temperature: 1.157143
Total energy: -275.761734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.761734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.117087 (E_RNA)
where:
Base-Base interactions energy: -197.118
where: short stacking energy: -74.417
Base-Backbone interact. energy: -0.164
local terms energy: -78.834899
where:
bonds (distance) C4'-P energy: -18.574
bonds (distance) P-C4' energy: -14.990
flat angles C4'-P-C4' energy: -19.257
flat angles P-C4'-P energy: -10.574
tors. eta vs tors. theta energy: -15.440
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: 4
=====================================
Write number: 127
Temperature: 1.221429
Total energy: -272.444306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.444306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.516944 (E_RNA)
where:
Base-Base interactions energy: -190.505
where: short stacking energy: -67.653
Base-Backbone interact. energy: 0.737
local terms energy: -82.748149
where:
bonds (distance) C4'-P energy: -11.936
bonds (distance) P-C4' energy: -18.328
flat angles C4'-P-C4' energy: -20.700
flat angles P-C4'-P energy: -14.103
tors. eta vs tors. theta energy: -17.681
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: 127
Temperature: 1.285714
Total energy: -251.936952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.936952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.999808 (E_RNA)
where:
Base-Base interactions energy: -168.717
where: short stacking energy: -63.415
Base-Backbone interact. energy: -0.288
local terms energy: -82.995163
where:
bonds (distance) C4'-P energy: -21.219
bonds (distance) P-C4' energy: -15.839
flat angles C4'-P-C4' energy: -13.714
flat angles P-C4'-P energy: -12.648
tors. eta vs tors. theta energy: -19.575
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: 7
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -199.757711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.757711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.409793 (E_RNA)
where:
Base-Base interactions energy: -141.088
where: short stacking energy: -53.635
Base-Backbone interact. energy: 0.335
local terms energy: -60.656689
where:
bonds (distance) C4'-P energy: -14.191
bonds (distance) P-C4' energy: -11.983
flat angles C4'-P-C4' energy: -14.435
flat angles P-C4'-P energy: -12.284
tors. eta vs tors. theta energy: -7.762
Dist. restrs. and SS energy: 1.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -337.544494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.544494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.644371 (E_RNA)
where:
Base-Base interactions energy: -242.837
where: short stacking energy: -103.026
Base-Backbone interact. energy: -0.673
local terms energy: -94.134352
where:
bonds (distance) C4'-P energy: -17.065
bonds (distance) P-C4' energy: -19.232
flat angles C4'-P-C4' energy: -20.882
flat angles P-C4'-P energy: -12.652
tors. eta vs tors. theta energy: -24.303
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: 128
Temperature: 0.964286
Total energy: -326.526591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.526591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.667027 (E_RNA)
where:
Base-Base interactions energy: -233.655
where: short stacking energy: -90.088
Base-Backbone interact. energy: -0.534
local terms energy: -92.477437
where:
bonds (distance) C4'-P energy: -19.435
bonds (distance) P-C4' energy: -17.379
flat angles C4'-P-C4' energy: -19.536
flat angles P-C4'-P energy: -15.763
tors. eta vs tors. theta energy: -20.365
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 128
Temperature: 1.028571
Total energy: -320.608109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.608109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.736883 (E_RNA)
where:
Base-Base interactions energy: -224.641
where: short stacking energy: -86.211
Base-Backbone interact. energy: -1.347
local terms energy: -94.749122
where:
bonds (distance) C4'-P energy: -21.818
bonds (distance) P-C4' energy: -21.876
flat angles C4'-P-C4' energy: -14.422
flat angles P-C4'-P energy: -14.217
tors. eta vs tors. theta energy: -22.417
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: 1
=====================================
Write number: 128
Temperature: 1.092857
Total energy: -310.058735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.058735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.220865 (E_RNA)
where:
Base-Base interactions energy: -220.280
where: short stacking energy: -87.482
Base-Backbone interact. energy: -0.035
local terms energy: -89.905784
where:
bonds (distance) C4'-P energy: -23.077
bonds (distance) P-C4' energy: -19.513
flat angles C4'-P-C4' energy: -15.494
flat angles P-C4'-P energy: -12.544
tors. eta vs tors. theta energy: -19.277
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 128
Temperature: 1.157143
Total energy: -283.132284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.132284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.850144 (E_RNA)
where:
Base-Base interactions energy: -194.838
where: short stacking energy: -78.943
Base-Backbone interact. energy: 0.619
local terms energy: -89.630978
where:
bonds (distance) C4'-P energy: -17.654
bonds (distance) P-C4' energy: -19.427
flat angles C4'-P-C4' energy: -20.210
flat angles P-C4'-P energy: -15.092
tors. eta vs tors. theta energy: -17.247
Dist. restrs. and SS energy: 0.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 128
Temperature: 1.221429
Total energy: -285.303832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.303832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.490034 (E_RNA)
where:
Base-Base interactions energy: -200.585
where: short stacking energy: -88.133
Base-Backbone interact. energy: -0.211
local terms energy: -84.693864
where:
bonds (distance) C4'-P energy: -14.596
bonds (distance) P-C4' energy: -20.703
flat angles C4'-P-C4' energy: -16.683
flat angles P-C4'-P energy: -9.592
tors. eta vs tors. theta energy: -23.120
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: 6
=====================================
Write number: 128
Temperature: 1.285714
Total energy: -233.750715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.750715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.077929 (E_RNA)
where:
Base-Base interactions energy: -172.955
where: short stacking energy: -55.773
Base-Backbone interact. energy: 0.100
local terms energy: -61.222774
where:
bonds (distance) C4'-P energy: -12.205
bonds (distance) P-C4' energy: -17.881
flat angles C4'-P-C4' energy: -17.224
flat angles P-C4'-P energy: -4.571
tors. eta vs tors. theta energy: -9.341
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -213.683141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.683141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.031397 (E_RNA)
where:
Base-Base interactions energy: -145.942
where: short stacking energy: -59.025
Base-Backbone interact. energy: 1.005
local terms energy: -72.094646
where:
bonds (distance) C4'-P energy: -17.369
bonds (distance) P-C4' energy: -13.587
flat angles C4'-P-C4' energy: -17.852
flat angles P-C4'-P energy: -7.138
tors. eta vs tors. theta energy: -16.148
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: 1, replica: 8
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -344.390664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.390664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.466685 (E_RNA)
where:
Base-Base interactions energy: -241.220
where: short stacking energy: -93.274
Base-Backbone interact. energy: 0.016
local terms energy: -103.262444
where:
bonds (distance) C4'-P energy: -20.780
bonds (distance) P-C4' energy: -22.356
flat angles C4'-P-C4' energy: -21.934
flat angles P-C4'-P energy: -14.043
tors. eta vs tors. theta energy: -24.150
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: 2
=====================================
Write number: 129
Temperature: 0.964286
Total energy: -330.730792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.730792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.759263 (E_RNA)
where:
Base-Base interactions energy: -242.584
where: short stacking energy: -94.674
Base-Backbone interact. energy: -0.335
local terms energy: -87.840194
where:
bonds (distance) C4'-P energy: -17.106
bonds (distance) P-C4' energy: -17.288
flat angles C4'-P-C4' energy: -15.656
flat angles P-C4'-P energy: -14.248
tors. eta vs tors. theta energy: -23.542
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: 5
=====================================
Write number: 129
Temperature: 1.028571
Total energy: -310.357836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.357836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.491885 (E_RNA)
where:
Base-Base interactions energy: -216.241
where: short stacking energy: -85.281
Base-Backbone interact. energy: 0.292
local terms energy: -94.543124
where:
bonds (distance) C4'-P energy: -18.046
bonds (distance) P-C4' energy: -18.434
flat angles C4'-P-C4' energy: -17.891
flat angles P-C4'-P energy: -17.629
tors. eta vs tors. theta energy: -22.543
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: 4
=====================================
Write number: 129
Temperature: 1.092857
Total energy: -283.473874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.473874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.610488 (E_RNA)
where:
Base-Base interactions energy: -206.017
where: short stacking energy: -80.618
Base-Backbone interact. energy: 0.280
local terms energy: -77.873580
where:
bonds (distance) C4'-P energy: -13.224
bonds (distance) P-C4' energy: -15.713
flat angles C4'-P-C4' energy: -20.036
flat angles P-C4'-P energy: -11.838
tors. eta vs tors. theta energy: -17.063
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 129
Temperature: 1.157143
Total energy: -303.856960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.856960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.934311 (E_RNA)
where:
Base-Base interactions energy: -211.920
where: short stacking energy: -89.003
Base-Backbone interact. energy: -1.081
local terms energy: -90.933254
where:
bonds (distance) C4'-P energy: -16.046
bonds (distance) P-C4' energy: -22.148
flat angles C4'-P-C4' energy: -19.350
flat angles P-C4'-P energy: -11.119
tors. eta vs tors. theta energy: -22.270
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 129
Temperature: 1.221429
Total energy: -297.992208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.992208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.272834 (E_RNA)
where:
Base-Base interactions energy: -212.458
where: short stacking energy: -83.784
Base-Backbone interact. energy: 1.803
local terms energy: -87.617785
where:
bonds (distance) C4'-P energy: -12.892
bonds (distance) P-C4' energy: -23.060
flat angles C4'-P-C4' energy: -20.233
flat angles P-C4'-P energy: -14.202
tors. eta vs tors. theta energy: -17.232
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: 6
=====================================
Write number: 129
Temperature: 1.285714
Total energy: -250.383911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.383911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.500012 (E_RNA)
where:
Base-Base interactions energy: -177.613
where: short stacking energy: -59.135
Base-Backbone interact. energy: -0.628
local terms energy: -72.258732
where:
bonds (distance) C4'-P energy: -17.456
bonds (distance) P-C4' energy: -16.348
flat angles C4'-P-C4' energy: -20.375
flat angles P-C4'-P energy: -7.388
tors. eta vs tors. theta energy: -10.691
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -205.696715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.696715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.881913 (E_RNA)
where:
Base-Base interactions energy: -146.916
where: short stacking energy: -52.437
Base-Backbone interact. energy: -0.313
local terms energy: -59.652424
where:
bonds (distance) C4'-P energy: -15.335
bonds (distance) P-C4' energy: -15.001
flat angles C4'-P-C4' energy: -13.919
flat angles P-C4'-P energy: -9.361
tors. eta vs tors. theta energy: -6.036
Dist. restrs. and SS energy: 1.185 (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: 2
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -341.365764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.365764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.365764 (E_RNA)
where:
Base-Base interactions energy: -253.586
where: short stacking energy: -95.218
Base-Backbone interact. energy: -0.614
local terms energy: -87.165708
where:
bonds (distance) C4'-P energy: -12.113
bonds (distance) P-C4' energy: -21.751
flat angles C4'-P-C4' energy: -17.133
flat angles P-C4'-P energy: -14.350
tors. eta vs tors. theta energy: -21.819
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 130
Temperature: 0.964286
Total energy: -332.438629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.438629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.582101 (E_RNA)
where:
Base-Base interactions energy: -239.833
where: short stacking energy: -93.457
Base-Backbone interact. energy: 0.316
local terms energy: -93.065374
where:
bonds (distance) C4'-P energy: -12.360
bonds (distance) P-C4' energy: -22.418
flat angles C4'-P-C4' energy: -18.586
flat angles P-C4'-P energy: -16.372
tors. eta vs tors. theta energy: -23.329
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 130
Temperature: 1.028571
Total energy: -332.621738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.621738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.711422 (E_RNA)
where:
Base-Base interactions energy: -230.756
where: short stacking energy: -96.767
Base-Backbone interact. energy: -0.615
local terms energy: -101.340202
where:
bonds (distance) C4'-P energy: -18.167
bonds (distance) P-C4' energy: -21.918
flat angles C4'-P-C4' energy: -21.496
flat angles P-C4'-P energy: -15.142
tors. eta vs tors. theta energy: -24.616
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: 4, replica: 4
=====================================
Write number: 130
Temperature: 1.092857
Total energy: -281.669994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.669994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.796706 (E_RNA)
where:
Base-Base interactions energy: -199.369
where: short stacking energy: -84.492
Base-Backbone interact. energy: 0.612
local terms energy: -83.039549
where:
bonds (distance) C4'-P energy: -18.913
bonds (distance) P-C4' energy: -13.631
flat angles C4'-P-C4' energy: -21.541
flat angles P-C4'-P energy: -9.097
tors. eta vs tors. theta energy: -19.859
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: 1
=====================================
Write number: 130
Temperature: 1.157143
Total energy: -306.365541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.365541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.419268 (E_RNA)
where:
Base-Base interactions energy: -213.973
where: short stacking energy: -83.687
Base-Backbone interact. energy: -1.286
local terms energy: -91.159970
where:
bonds (distance) C4'-P energy: -17.080
bonds (distance) P-C4' energy: -21.838
flat angles C4'-P-C4' energy: -17.827
flat angles P-C4'-P energy: -9.073
tors. eta vs tors. theta energy: -25.344
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 130
Temperature: 1.221429
Total energy: -285.713882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.713882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.758194 (E_RNA)
where:
Base-Base interactions energy: -199.080
where: short stacking energy: -77.160
Base-Backbone interact. energy: -0.139
local terms energy: -86.539629
where:
bonds (distance) C4'-P energy: -17.765
bonds (distance) P-C4' energy: -20.094
flat angles C4'-P-C4' energy: -18.145
flat angles P-C4'-P energy: -7.598
tors. eta vs tors. theta energy: -22.938
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 130
Temperature: 1.285714
Total energy: -230.883817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.883817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.611413 (E_RNA)
where:
Base-Base interactions energy: -156.727
where: short stacking energy: -59.473
Base-Backbone interact. energy: -1.044
local terms energy: -75.840613
where:
bonds (distance) C4'-P energy: -18.858
bonds (distance) P-C4' energy: -20.424
flat angles C4'-P-C4' energy: -14.807
flat angles P-C4'-P energy: -9.964
tors. eta vs tors. theta energy: -11.788
Dist. restrs. and SS energy: 2.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -243.150039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.150039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.243900 (E_RNA)
where:
Base-Base interactions energy: -178.121
where: short stacking energy: -60.638
Base-Backbone interact. energy: 0.098
local terms energy: -65.221271
where:
bonds (distance) C4'-P energy: -19.328
bonds (distance) P-C4' energy: -15.511
flat angles C4'-P-C4' energy: -14.170
flat angles P-C4'-P energy: -7.141
tors. eta vs tors. theta energy: -9.071
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -342.236911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.236911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.267723 (E_RNA)
where:
Base-Base interactions energy: -249.171
where: short stacking energy: -97.504
Base-Backbone interact. energy: -0.577
local terms energy: -92.520026
where:
bonds (distance) C4'-P energy: -19.414
bonds (distance) P-C4' energy: -18.767
flat angles C4'-P-C4' energy: -19.903
flat angles P-C4'-P energy: -10.041
tors. eta vs tors. theta energy: -24.395
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 131
Temperature: 0.964286
Total energy: -329.603075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.603075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.711605 (E_RNA)
where:
Base-Base interactions energy: -229.013
where: short stacking energy: -96.432
Base-Backbone interact. energy: -0.585
local terms energy: -100.114334
where:
bonds (distance) C4'-P energy: -19.794
bonds (distance) P-C4' energy: -21.633
flat angles C4'-P-C4' energy: -19.564
flat angles P-C4'-P energy: -13.381
tors. eta vs tors. theta energy: -25.742
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: 131
Temperature: 1.028571
Total energy: -338.092007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.092007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.096230 (E_RNA)
where:
Base-Base interactions energy: -240.861
where: short stacking energy: -93.487
Base-Backbone interact. energy: -0.475
local terms energy: -96.759942
where:
bonds (distance) C4'-P energy: -17.974
bonds (distance) P-C4' energy: -24.224
flat angles C4'-P-C4' energy: -16.002
flat angles P-C4'-P energy: -14.686
tors. eta vs tors. theta energy: -23.875
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 131
Temperature: 1.092857
Total energy: -312.831033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.831033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.117488 (E_RNA)
where:
Base-Base interactions energy: -217.397
where: short stacking energy: -88.533
Base-Backbone interact. energy: -0.391
local terms energy: -95.329371
where:
bonds (distance) C4'-P energy: -18.010
bonds (distance) P-C4' energy: -19.420
flat angles C4'-P-C4' energy: -22.431
flat angles P-C4'-P energy: -13.065
tors. eta vs tors. theta energy: -22.404
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 131
Temperature: 1.157143
Total energy: -265.836523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.836523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.926476 (E_RNA)
where:
Base-Base interactions energy: -187.668
where: short stacking energy: -72.783
Base-Backbone interact. energy: 0.194
local terms energy: -78.452484
where:
bonds (distance) C4'-P energy: -17.289
bonds (distance) P-C4' energy: -19.591
flat angles C4'-P-C4' energy: -16.878
flat angles P-C4'-P energy: -9.960
tors. eta vs tors. theta energy: -14.735
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: 131
Temperature: 1.221429
Total energy: -287.970749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.970749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.062805 (E_RNA)
where:
Base-Base interactions energy: -204.494
where: short stacking energy: -79.162
Base-Backbone interact. energy: -0.027
local terms energy: -83.542684
where:
bonds (distance) C4'-P energy: -15.547
bonds (distance) P-C4' energy: -19.576
flat angles C4'-P-C4' energy: -18.570
flat angles P-C4'-P energy: -10.460
tors. eta vs tors. theta energy: -19.389
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: 7
=====================================
Write number: 131
Temperature: 1.285714
Total energy: -221.292212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.292212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.258140 (E_RNA)
where:
Base-Base interactions energy: -148.373
where: short stacking energy: -58.229
Base-Backbone interact. energy: -0.536
local terms energy: -74.348519
where:
bonds (distance) C4'-P energy: -21.031
bonds (distance) P-C4' energy: -13.330
flat angles C4'-P-C4' energy: -16.664
flat angles P-C4'-P energy: -11.768
tors. eta vs tors. theta energy: -11.555
Dist. restrs. and SS energy: 1.966 (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: 131
Temperature: 1.350000
Total energy: -259.572792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.572792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.799552 (E_RNA)
where:
Base-Base interactions energy: -185.840
where: short stacking energy: -69.369
Base-Backbone interact. energy: -0.749
local terms energy: -73.209901
where:
bonds (distance) C4'-P energy: -17.401
bonds (distance) P-C4' energy: -17.897
flat angles C4'-P-C4' energy: -14.461
flat angles P-C4'-P energy: -8.182
tors. eta vs tors. theta energy: -15.269
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -332.788096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.788096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.933498 (E_RNA)
where:
Base-Base interactions energy: -235.263
where: short stacking energy: -93.848
Base-Backbone interact. energy: -0.313
local terms energy: -97.356868
where:
bonds (distance) C4'-P energy: -16.446
bonds (distance) P-C4' energy: -20.098
flat angles C4'-P-C4' energy: -21.661
flat angles P-C4'-P energy: -14.333
tors. eta vs tors. theta energy: -24.819
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 132
Temperature: 0.964286
Total energy: -316.997923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.997923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.114175 (E_RNA)
where:
Base-Base interactions energy: -224.798
where: short stacking energy: -92.226
Base-Backbone interact. energy: -1.363
local terms energy: -90.952842
where:
bonds (distance) C4'-P energy: -16.942
bonds (distance) P-C4' energy: -20.756
flat angles C4'-P-C4' energy: -19.451
flat angles P-C4'-P energy: -12.216
tors. eta vs tors. theta energy: -21.588
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: 8
=====================================
Write number: 132
Temperature: 1.028571
Total energy: -337.892619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.892619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.092592 (E_RNA)
where:
Base-Base interactions energy: -249.430
where: short stacking energy: -94.923
Base-Backbone interact. energy: -0.305
local terms energy: -88.357497
where:
bonds (distance) C4'-P energy: -18.503
bonds (distance) P-C4' energy: -22.141
flat angles C4'-P-C4' energy: -14.530
flat angles P-C4'-P energy: -9.924
tors. eta vs tors. theta energy: -23.260
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 132
Temperature: 1.092857
Total energy: -303.568809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.568809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.605343 (E_RNA)
where:
Base-Base interactions energy: -213.492
where: short stacking energy: -81.449
Base-Backbone interact. energy: 0.322
local terms energy: -90.435729
where:
bonds (distance) C4'-P energy: -16.343
bonds (distance) P-C4' energy: -21.724
flat angles C4'-P-C4' energy: -17.859
flat angles P-C4'-P energy: -15.174
tors. eta vs tors. theta energy: -19.336
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: 3
=====================================
Write number: 132
Temperature: 1.157143
Total energy: -286.095610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.095610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.099576 (E_RNA)
where:
Base-Base interactions energy: -208.033
where: short stacking energy: -86.049
Base-Backbone interact. energy: 1.498
local terms energy: -79.564472
where:
bonds (distance) C4'-P energy: -17.630
bonds (distance) P-C4' energy: -20.415
flat angles C4'-P-C4' energy: -10.678
flat angles P-C4'-P energy: -10.599
tors. eta vs tors. theta energy: -20.244
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: 132
Temperature: 1.221429
Total energy: -269.459443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.459443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.506281 (E_RNA)
where:
Base-Base interactions energy: -188.058
where: short stacking energy: -72.802
Base-Backbone interact. energy: 0.122
local terms energy: -81.570219
where:
bonds (distance) C4'-P energy: -17.409
bonds (distance) P-C4' energy: -20.998
flat angles C4'-P-C4' energy: -15.574
flat angles P-C4'-P energy: -10.048
tors. eta vs tors. theta energy: -17.540
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: 6
=====================================
Write number: 132
Temperature: 1.285714
Total energy: -261.297850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.297850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.476803 (E_RNA)
where:
Base-Base interactions energy: -189.822
where: short stacking energy: -70.709
Base-Backbone interact. energy: 0.333
local terms energy: -71.987526
where:
bonds (distance) C4'-P energy: -15.233
bonds (distance) P-C4' energy: -16.931
flat angles C4'-P-C4' energy: -13.977
flat angles P-C4'-P energy: -9.696
tors. eta vs tors. theta energy: -16.151
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: 7
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -199.365687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.365687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.811858 (E_RNA)
where:
Base-Base interactions energy: -133.606
where: short stacking energy: -48.949
Base-Backbone interact. energy: -1.225
local terms energy: -66.980455
where:
bonds (distance) C4'-P energy: -16.565
bonds (distance) P-C4' energy: -17.765
flat angles C4'-P-C4' energy: -15.256
flat angles P-C4'-P energy: -11.899
tors. eta vs tors. theta energy: -5.495
Dist. restrs. and SS energy: 2.446 (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: 2
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -344.913317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.913317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.936371 (E_RNA)
where:
Base-Base interactions energy: -250.268
where: short stacking energy: -104.959
Base-Backbone interact. energy: -0.303
local terms energy: -94.365049
where:
bonds (distance) C4'-P energy: -13.654
bonds (distance) P-C4' energy: -19.957
flat angles C4'-P-C4' energy: -19.509
flat angles P-C4'-P energy: -15.329
tors. eta vs tors. theta energy: -25.916
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 133
Temperature: 0.964286
Total energy: -325.550932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.550932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.597952 (E_RNA)
where:
Base-Base interactions energy: -238.406
where: short stacking energy: -88.302
Base-Backbone interact. energy: -0.407
local terms energy: -86.785134
where:
bonds (distance) C4'-P energy: -12.971
bonds (distance) P-C4' energy: -21.876
flat angles C4'-P-C4' energy: -16.993
flat angles P-C4'-P energy: -13.895
tors. eta vs tors. theta energy: -21.050
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 133
Temperature: 1.028571
Total energy: -313.097983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.097983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.332444 (E_RNA)
where:
Base-Base interactions energy: -232.669
where: short stacking energy: -87.281
Base-Backbone interact. energy: -0.436
local terms energy: -80.227636
where:
bonds (distance) C4'-P energy: -15.550
bonds (distance) P-C4' energy: -17.268
flat angles C4'-P-C4' energy: -12.644
flat angles P-C4'-P energy: -14.053
tors. eta vs tors. theta energy: -20.712
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: 133
Temperature: 1.092857
Total energy: -299.519775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.519775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.602354 (E_RNA)
where:
Base-Base interactions energy: -203.665
where: short stacking energy: -80.503
Base-Backbone interact. energy: -0.080
local terms energy: -95.858013
where:
bonds (distance) C4'-P energy: -18.779
bonds (distance) P-C4' energy: -18.812
flat angles C4'-P-C4' energy: -19.937
flat angles P-C4'-P energy: -15.771
tors. eta vs tors. theta energy: -22.559
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: 1
=====================================
Write number: 133
Temperature: 1.157143
Total energy: -313.089149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.089149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.193922 (E_RNA)
where:
Base-Base interactions energy: -221.545
where: short stacking energy: -93.975
Base-Backbone interact. energy: -1.010
local terms energy: -90.639267
where:
bonds (distance) C4'-P energy: -18.772
bonds (distance) P-C4' energy: -17.562
flat angles C4'-P-C4' energy: -21.613
flat angles P-C4'-P energy: -10.776
tors. eta vs tors. theta energy: -21.917
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: 6
=====================================
Write number: 133
Temperature: 1.221429
Total energy: -259.549754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.549754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.701813 (E_RNA)
where:
Base-Base interactions energy: -196.761
where: short stacking energy: -69.820
Base-Backbone interact. energy: -0.633
local terms energy: -62.307622
where:
bonds (distance) C4'-P energy: -18.561
bonds (distance) P-C4' energy: -9.897
flat angles C4'-P-C4' energy: -17.270
flat angles P-C4'-P energy: -7.434
tors. eta vs tors. theta energy: -9.146
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: 133
Temperature: 1.285714
Total energy: -260.684973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.684973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.944957 (E_RNA)
where:
Base-Base interactions energy: -191.240
where: short stacking energy: -74.484
Base-Backbone interact. energy: 0.903
local terms energy: -70.608473
where:
bonds (distance) C4'-P energy: -15.988
bonds (distance) P-C4' energy: -10.699
flat angles C4'-P-C4' energy: -14.638
flat angles P-C4'-P energy: -11.398
tors. eta vs tors. theta energy: -17.886
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: 7
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -225.630276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.630276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.179765 (E_RNA)
where:
Base-Base interactions energy: -151.155
where: short stacking energy: -58.409
Base-Backbone interact. energy: -0.907
local terms energy: -78.117539
where:
bonds (distance) C4'-P energy: -15.224
bonds (distance) P-C4' energy: -13.685
flat angles C4'-P-C4' energy: -21.559
flat angles P-C4'-P energy: -11.984
tors. eta vs tors. theta energy: -15.666
Dist. restrs. and SS energy: 4.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -338.787853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.787853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.918701 (E_RNA)
where:
Base-Base interactions energy: -239.962
where: short stacking energy: -95.328
Base-Backbone interact. energy: -0.548
local terms energy: -98.408999
where:
bonds (distance) C4'-P energy: -21.760
bonds (distance) P-C4' energy: -18.297
flat angles C4'-P-C4' energy: -19.914
flat angles P-C4'-P energy: -14.429
tors. eta vs tors. theta energy: -24.009
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: 8
=====================================
Write number: 134
Temperature: 0.964286
Total energy: -322.366695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.366695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.431011 (E_RNA)
where:
Base-Base interactions energy: -236.334
where: short stacking energy: -96.096
Base-Backbone interact. energy: -0.389
local terms energy: -85.707994
where:
bonds (distance) C4'-P energy: -10.113
bonds (distance) P-C4' energy: -18.467
flat angles C4'-P-C4' energy: -20.056
flat angles P-C4'-P energy: -12.763
tors. eta vs tors. theta energy: -24.308
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: 134
Temperature: 1.028571
Total energy: -300.873517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.873517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.971900 (E_RNA)
where:
Base-Base interactions energy: -214.953
where: short stacking energy: -80.838
Base-Backbone interact. energy: 1.223
local terms energy: -87.241399
where:
bonds (distance) C4'-P energy: -16.818
bonds (distance) P-C4' energy: -21.884
flat angles C4'-P-C4' energy: -16.991
flat angles P-C4'-P energy: -8.824
tors. eta vs tors. theta energy: -22.723
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: 5
=====================================
Write number: 134
Temperature: 1.092857
Total energy: -309.806577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.806577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.922319 (E_RNA)
where:
Base-Base interactions energy: -219.156
where: short stacking energy: -90.578
Base-Backbone interact. energy: -0.290
local terms energy: -90.476964
where:
bonds (distance) C4'-P energy: -21.248
bonds (distance) P-C4' energy: -17.505
flat angles C4'-P-C4' energy: -16.769
flat angles P-C4'-P energy: -13.640
tors. eta vs tors. theta energy: -21.315
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 134
Temperature: 1.157143
Total energy: -293.774400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.774400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.899816 (E_RNA)
where:
Base-Base interactions energy: -212.859
where: short stacking energy: -76.719
Base-Backbone interact. energy: -0.389
local terms energy: -80.651305
where:
bonds (distance) C4'-P energy: -13.932
bonds (distance) P-C4' energy: -13.151
flat angles C4'-P-C4' energy: -17.669
flat angles P-C4'-P energy: -15.055
tors. eta vs tors. theta energy: -20.844
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: 6
=====================================
Write number: 134
Temperature: 1.221429
Total energy: -264.886835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.886835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.290669 (E_RNA)
where:
Base-Base interactions energy: -183.499
where: short stacking energy: -69.241
Base-Backbone interact. energy: -0.882
local terms energy: -80.909062
where:
bonds (distance) C4'-P energy: -18.900
bonds (distance) P-C4' energy: -17.271
flat angles C4'-P-C4' energy: -19.714
flat angles P-C4'-P energy: -12.700
tors. eta vs tors. theta energy: -12.324
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 134
Temperature: 1.285714
Total energy: -239.730286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.730286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.468745 (E_RNA)
where:
Base-Base interactions energy: -160.279
where: short stacking energy: -58.425
Base-Backbone interact. energy: -0.299
local terms energy: -82.889988
where:
bonds (distance) C4'-P energy: -15.050
bonds (distance) P-C4' energy: -21.004
flat angles C4'-P-C4' energy: -20.200
flat angles P-C4'-P energy: -11.473
tors. eta vs tors. theta energy: -15.162
Dist. restrs. and SS energy: 3.738 (S_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: 134
Temperature: 1.350000
Total energy: -254.003196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.003196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.263720 (E_RNA)
where:
Base-Base interactions energy: -189.042
where: short stacking energy: -73.016
Base-Backbone interact. energy: 2.675
local terms energy: -67.897238
where:
bonds (distance) C4'-P energy: -7.385
bonds (distance) P-C4' energy: -17.072
flat angles C4'-P-C4' energy: -16.152
flat angles P-C4'-P energy: -12.096
tors. eta vs tors. theta energy: -15.194
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: 2
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -338.681273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.681273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.681273 (E_RNA)
where:
Base-Base interactions energy: -249.912
where: short stacking energy: -96.409
Base-Backbone interact. energy: -0.504
local terms energy: -88.266075
where:
bonds (distance) C4'-P energy: -15.013
bonds (distance) P-C4' energy: -19.520
flat angles C4'-P-C4' energy: -17.949
flat angles P-C4'-P energy: -10.857
tors. eta vs tors. theta energy: -24.927
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 135
Temperature: 0.964286
Total energy: -328.930156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.930156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.036859 (E_RNA)
where:
Base-Base interactions energy: -243.045
where: short stacking energy: -93.844
Base-Backbone interact. energy: -0.282
local terms energy: -85.709947
where:
bonds (distance) C4'-P energy: -16.159
bonds (distance) P-C4' energy: -15.567
flat angles C4'-P-C4' energy: -17.707
flat angles P-C4'-P energy: -14.002
tors. eta vs tors. theta energy: -22.275
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 135
Temperature: 1.028571
Total energy: -299.538092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.538092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.676140 (E_RNA)
where:
Base-Base interactions energy: -211.498
where: short stacking energy: -84.663
Base-Backbone interact. energy: -0.295
local terms energy: -87.883858
where:
bonds (distance) C4'-P energy: -16.148
bonds (distance) P-C4' energy: -20.126
flat angles C4'-P-C4' energy: -21.537
flat angles P-C4'-P energy: -13.530
tors. eta vs tors. theta energy: -16.544
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 135
Temperature: 1.092857
Total energy: -305.648583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.648583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.767728 (E_RNA)
where:
Base-Base interactions energy: -218.875
where: short stacking energy: -90.381
Base-Backbone interact. energy: -0.315
local terms energy: -86.577669
where:
bonds (distance) C4'-P energy: -19.430
bonds (distance) P-C4' energy: -14.723
flat angles C4'-P-C4' energy: -17.338
flat angles P-C4'-P energy: -13.315
tors. eta vs tors. theta energy: -21.772
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 135
Temperature: 1.157143
Total energy: -303.541343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.541343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.849084 (E_RNA)
where:
Base-Base interactions energy: -219.714
where: short stacking energy: -84.518
Base-Backbone interact. energy: 1.526
local terms energy: -85.661473
where:
bonds (distance) C4'-P energy: -21.587
bonds (distance) P-C4' energy: -15.128
flat angles C4'-P-C4' energy: -19.868
flat angles P-C4'-P energy: -7.647
tors. eta vs tors. theta energy: -21.431
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 135
Temperature: 1.221429
Total energy: -264.689204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.689204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.893780 (E_RNA)
where:
Base-Base interactions energy: -194.992
where: short stacking energy: -67.218
Base-Backbone interact. energy: 3.248
local terms energy: -77.150178
where:
bonds (distance) C4'-P energy: -13.551
bonds (distance) P-C4' energy: -16.691
flat angles C4'-P-C4' energy: -12.793
flat angles P-C4'-P energy: -14.024
tors. eta vs tors. theta energy: -20.092
Dist. restrs. and SS energy: 4.205 (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: 6
=====================================
Write number: 135
Temperature: 1.285714
Total energy: -243.717557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.717557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.024066 (E_RNA)
where:
Base-Base interactions energy: -170.095
where: short stacking energy: -61.253
Base-Backbone interact. energy: -0.157
local terms energy: -73.772823
where:
bonds (distance) C4'-P energy: -14.387
bonds (distance) P-C4' energy: -19.735
flat angles C4'-P-C4' energy: -15.956
flat angles P-C4'-P energy: -10.262
tors. eta vs tors. theta energy: -13.433
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: 4
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -260.293099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.293099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.460029 (E_RNA)
where:
Base-Base interactions energy: -181.050
where: short stacking energy: -58.821
Base-Backbone interact. energy: 0.527
local terms energy: -79.937243
where:
bonds (distance) C4'-P energy: -15.858
bonds (distance) P-C4' energy: -20.656
flat angles C4'-P-C4' energy: -17.838
flat angles P-C4'-P energy: -11.406
tors. eta vs tors. theta energy: -14.179
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -338.967468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.967468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.967468 (E_RNA)
where:
Base-Base interactions energy: -247.122
where: short stacking energy: -97.370
Base-Backbone interact. energy: -0.534
local terms energy: -91.310782
where:
bonds (distance) C4'-P energy: -17.823
bonds (distance) P-C4' energy: -18.480
flat angles C4'-P-C4' energy: -17.049
flat angles P-C4'-P energy: -15.267
tors. eta vs tors. theta energy: -22.693
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 136
Temperature: 0.964286
Total energy: -318.745244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.745244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.854414 (E_RNA)
where:
Base-Base interactions energy: -235.447
where: short stacking energy: -85.582
Base-Backbone interact. energy: 1.959
local terms energy: -85.366700
where:
bonds (distance) C4'-P energy: -15.704
bonds (distance) P-C4' energy: -18.598
flat angles C4'-P-C4' energy: -16.435
flat angles P-C4'-P energy: -15.412
tors. eta vs tors. theta energy: -19.218
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: 5
=====================================
Write number: 136
Temperature: 1.028571
Total energy: -302.102241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.102241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.189631 (E_RNA)
where:
Base-Base interactions energy: -211.551
where: short stacking energy: -74.040
Base-Backbone interact. energy: -0.578
local terms energy: -90.061088
where:
bonds (distance) C4'-P energy: -19.161
bonds (distance) P-C4' energy: -18.605
flat angles C4'-P-C4' energy: -21.783
flat angles P-C4'-P energy: -13.217
tors. eta vs tors. theta energy: -17.295
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: 136
Temperature: 1.092857
Total energy: -285.522677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.522677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.940444 (E_RNA)
where:
Base-Base interactions energy: -211.284
where: short stacking energy: -79.204
Base-Backbone interact. energy: -0.861
local terms energy: -73.795386
where:
bonds (distance) C4'-P energy: -17.446
bonds (distance) P-C4' energy: -10.033
flat angles C4'-P-C4' energy: -17.939
flat angles P-C4'-P energy: -12.930
tors. eta vs tors. theta energy: -15.447
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 136
Temperature: 1.157143
Total energy: -303.466951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.466951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.570849 (E_RNA)
where:
Base-Base interactions energy: -227.713
where: short stacking energy: -87.006
Base-Backbone interact. energy: -0.686
local terms energy: -75.171314
where:
bonds (distance) C4'-P energy: -8.063
bonds (distance) P-C4' energy: -17.659
flat angles C4'-P-C4' energy: -17.086
flat angles P-C4'-P energy: -9.175
tors. eta vs tors. theta energy: -23.189
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: 7
=====================================
Write number: 136
Temperature: 1.221429
Total energy: -238.557251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.557251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.145513 (E_RNA)
where:
Base-Base interactions energy: -181.450
where: short stacking energy: -70.370
Base-Backbone interact. energy: -1.226
local terms energy: -66.469278
where:
bonds (distance) C4'-P energy: -12.393
bonds (distance) P-C4' energy: -16.265
flat angles C4'-P-C4' energy: -14.272
flat angles P-C4'-P energy: -7.963
tors. eta vs tors. theta energy: -15.577
Dist. restrs. and SS energy: 10.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 136
Temperature: 1.285714
Total energy: -253.340857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.340857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.408200 (E_RNA)
where:
Base-Base interactions energy: -185.832
where: short stacking energy: -63.643
Base-Backbone interact. energy: 1.784
local terms energy: -69.359704
where:
bonds (distance) C4'-P energy: -10.967
bonds (distance) P-C4' energy: -17.436
flat angles C4'-P-C4' energy: -16.400
flat angles P-C4'-P energy: -11.659
tors. eta vs tors. theta energy: -12.899
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -234.032182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.032182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.844205 (E_RNA)
where:
Base-Base interactions energy: -167.658
where: short stacking energy: -56.769
Base-Backbone interact. energy: 1.661
local terms energy: -72.846661
where:
bonds (distance) C4'-P energy: -19.907
bonds (distance) P-C4' energy: -18.163
flat angles C4'-P-C4' energy: -10.513
flat angles P-C4'-P energy: -12.942
tors. eta vs tors. theta energy: -11.322
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: 2
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -335.654327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.654327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.813372 (E_RNA)
where:
Base-Base interactions energy: -240.177
where: short stacking energy: -89.510
Base-Backbone interact. energy: -0.212
local terms energy: -95.424092
where:
bonds (distance) C4'-P energy: -16.962
bonds (distance) P-C4' energy: -17.277
flat angles C4'-P-C4' energy: -19.494
flat angles P-C4'-P energy: -17.803
tors. eta vs tors. theta energy: -23.888
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: 8
=====================================
Write number: 137
Temperature: 0.964286
Total energy: -334.815667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.815667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.950976 (E_RNA)
where:
Base-Base interactions energy: -241.701
where: short stacking energy: -100.058
Base-Backbone interact. energy: 1.462
local terms energy: -94.712096
where:
bonds (distance) C4'-P energy: -18.142
bonds (distance) P-C4' energy: -15.598
flat angles C4'-P-C4' energy: -20.230
flat angles P-C4'-P energy: -13.456
tors. eta vs tors. theta energy: -27.287
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: 5
=====================================
Write number: 137
Temperature: 1.028571
Total energy: -315.237624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.237624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.276522 (E_RNA)
where:
Base-Base interactions energy: -230.177
where: short stacking energy: -80.503
Base-Backbone interact. energy: -1.279
local terms energy: -83.820287
where:
bonds (distance) C4'-P energy: -15.995
bonds (distance) P-C4' energy: -16.998
flat angles C4'-P-C4' energy: -18.349
flat angles P-C4'-P energy: -14.978
tors. eta vs tors. theta energy: -17.500
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 137
Temperature: 1.092857
Total energy: -301.630367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.630367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.834962 (E_RNA)
where:
Base-Base interactions energy: -209.350
where: short stacking energy: -78.717
Base-Backbone interact. energy: -1.966
local terms energy: -90.518423
where:
bonds (distance) C4'-P energy: -19.281
bonds (distance) P-C4' energy: -20.321
flat angles C4'-P-C4' energy: -21.343
flat angles P-C4'-P energy: -14.180
tors. eta vs tors. theta energy: -15.394
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: 3
=====================================
Write number: 137
Temperature: 1.157143
Total energy: -285.593169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.593169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.102214 (E_RNA)
where:
Base-Base interactions energy: -203.921
where: short stacking energy: -75.960
Base-Backbone interact. energy: 0.930
local terms energy: -83.111536
where:
bonds (distance) C4'-P energy: -19.769
bonds (distance) P-C4' energy: -18.657
flat angles C4'-P-C4' energy: -17.733
flat angles P-C4'-P energy: -12.260
tors. eta vs tors. theta energy: -14.694
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 137
Temperature: 1.221429
Total energy: -265.674948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.674948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.921587 (E_RNA)
where:
Base-Base interactions energy: -188.588
where: short stacking energy: -68.212
Base-Backbone interact. energy: 0.011
local terms energy: -77.345227
where:
bonds (distance) C4'-P energy: -15.121
bonds (distance) P-C4' energy: -22.596
flat angles C4'-P-C4' energy: -19.898
flat angles P-C4'-P energy: -9.442
tors. eta vs tors. theta energy: -10.287
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: 7
=====================================
Write number: 137
Temperature: 1.285714
Total energy: -241.394003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.394003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.745542 (E_RNA)
where:
Base-Base interactions energy: -178.881
where: short stacking energy: -75.201
Base-Backbone interact. energy: -0.667
local terms energy: -63.197277
where:
bonds (distance) C4'-P energy: -16.272
bonds (distance) P-C4' energy: -16.106
flat angles C4'-P-C4' energy: -15.958
flat angles P-C4'-P energy: 2.716
tors. eta vs tors. theta energy: -17.578
Dist. restrs. and SS energy: 1.352 (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: 6
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -242.671176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.671176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.488793 (E_RNA)
where:
Base-Base interactions energy: -178.146
where: short stacking energy: -64.246
Base-Backbone interact. energy: -1.701
local terms energy: -64.641837
where:
bonds (distance) C4'-P energy: -10.598
bonds (distance) P-C4' energy: -20.211
flat angles C4'-P-C4' energy: -15.402
flat angles P-C4'-P energy: -2.770
tors. eta vs tors. theta energy: -15.661
Dist. restrs. and SS energy: 1.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -345.089905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.089905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.153515 (E_RNA)
where:
Base-Base interactions energy: -249.296
where: short stacking energy: -95.253
Base-Backbone interact. energy: -0.240
local terms energy: -95.617592
where:
bonds (distance) C4'-P energy: -15.720
bonds (distance) P-C4' energy: -16.266
flat angles C4'-P-C4' energy: -23.515
flat angles P-C4'-P energy: -14.845
tors. eta vs tors. theta energy: -25.271
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: 8
=====================================
Write number: 138
Temperature: 0.964286
Total energy: -329.359134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.359134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.435797 (E_RNA)
where:
Base-Base interactions energy: -236.094
where: short stacking energy: -88.944
Base-Backbone interact. energy: 4.163
local terms energy: -97.504941
where:
bonds (distance) C4'-P energy: -19.996
bonds (distance) P-C4' energy: -19.740
flat angles C4'-P-C4' energy: -20.539
flat angles P-C4'-P energy: -14.668
tors. eta vs tors. theta energy: -22.561
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: 1
=====================================
Write number: 138
Temperature: 1.028571
Total energy: -313.129863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.129863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.280241 (E_RNA)
where:
Base-Base interactions energy: -234.425
where: short stacking energy: -93.368
Base-Backbone interact. energy: 0.925
local terms energy: -79.779754
where:
bonds (distance) C4'-P energy: -14.023
bonds (distance) P-C4' energy: -17.938
flat angles C4'-P-C4' energy: -12.910
flat angles P-C4'-P energy: -13.456
tors. eta vs tors. theta energy: -21.452
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: 138
Temperature: 1.092857
Total energy: -318.619625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.619625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.720695 (E_RNA)
where:
Base-Base interactions energy: -232.921
where: short stacking energy: -88.997
Base-Backbone interact. energy: -0.487
local terms energy: -85.313030
where:
bonds (distance) C4'-P energy: -15.688
bonds (distance) P-C4' energy: -21.799
flat angles C4'-P-C4' energy: -16.559
flat angles P-C4'-P energy: -10.944
tors. eta vs tors. theta energy: -20.324
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: 3
=====================================
Write number: 138
Temperature: 1.157143
Total energy: -273.876064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.876064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.183458 (E_RNA)
where:
Base-Base interactions energy: -209.615
where: short stacking energy: -81.069
Base-Backbone interact. energy: -0.826
local terms energy: -63.742201
where:
bonds (distance) C4'-P energy: -14.048
bonds (distance) P-C4' energy: -15.200
flat angles C4'-P-C4' energy: -14.486
flat angles P-C4'-P energy: -1.250
tors. eta vs tors. theta energy: -18.758
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: 6, replica: 4
=====================================
Write number: 138
Temperature: 1.221429
Total energy: -269.862918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.862918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.939598 (E_RNA)
where:
Base-Base interactions energy: -192.784
where: short stacking energy: -72.604
Base-Backbone interact. energy: -0.145
local terms energy: -77.010487
where:
bonds (distance) C4'-P energy: -15.464
bonds (distance) P-C4' energy: -18.227
flat angles C4'-P-C4' energy: -20.155
flat angles P-C4'-P energy: -10.279
tors. eta vs tors. theta energy: -12.886
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: 7, replica: 6
=====================================
Write number: 138
Temperature: 1.285714
Total energy: -251.236983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.236983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.293602 (E_RNA)
where:
Base-Base interactions energy: -180.189
where: short stacking energy: -60.665
Base-Backbone interact. energy: 1.079
local terms energy: -73.183499
where:
bonds (distance) C4'-P energy: -14.346
bonds (distance) P-C4' energy: -16.697
flat angles C4'-P-C4' energy: -17.745
flat angles P-C4'-P energy: -10.269
tors. eta vs tors. theta energy: -14.126
Dist. restrs. and SS energy: 1.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -240.266134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.266134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.818654 (E_RNA)
where:
Base-Base interactions energy: -172.989
where: short stacking energy: -56.419
Base-Backbone interact. energy: -1.136
local terms energy: -66.693413
where:
bonds (distance) C4'-P energy: -12.768
bonds (distance) P-C4' energy: -14.835
flat angles C4'-P-C4' energy: -14.671
flat angles P-C4'-P energy: -7.782
tors. eta vs tors. theta energy: -16.637
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: 2
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -341.147461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.147461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.281443 (E_RNA)
where:
Base-Base interactions energy: -238.914
where: short stacking energy: -96.701
Base-Backbone interact. energy: -0.228
local terms energy: -102.140091
where:
bonds (distance) C4'-P energy: -21.727
bonds (distance) P-C4' energy: -21.055
flat angles C4'-P-C4' energy: -20.921
flat angles P-C4'-P energy: -14.374
tors. eta vs tors. theta energy: -24.063
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: 8
=====================================
Write number: 139
Temperature: 0.964286
Total energy: -336.810486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.810486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.871674 (E_RNA)
where:
Base-Base interactions energy: -243.643
where: short stacking energy: -89.558
Base-Backbone interact. energy: -0.267
local terms energy: -92.961820
where:
bonds (distance) C4'-P energy: -19.145
bonds (distance) P-C4' energy: -16.827
flat angles C4'-P-C4' energy: -21.247
flat angles P-C4'-P energy: -11.667
tors. eta vs tors. theta energy: -24.075
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 139
Temperature: 1.028571
Total energy: -316.717134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.717134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.781942 (E_RNA)
where:
Base-Base interactions energy: -225.703
where: short stacking energy: -83.786
Base-Backbone interact. energy: 0.128
local terms energy: -91.206747
where:
bonds (distance) C4'-P energy: -19.154
bonds (distance) P-C4' energy: -14.740
flat angles C4'-P-C4' energy: -22.162
flat angles P-C4'-P energy: -14.046
tors. eta vs tors. theta energy: -21.105
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 139
Temperature: 1.092857
Total energy: -273.326701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.326701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.595989 (E_RNA)
where:
Base-Base interactions energy: -201.058
where: short stacking energy: -80.278
Base-Backbone interact. energy: -0.375
local terms energy: -72.162770
where:
bonds (distance) C4'-P energy: -20.328
bonds (distance) P-C4' energy: -15.318
flat angles C4'-P-C4' energy: -13.024
flat angles P-C4'-P energy: -8.276
tors. eta vs tors. theta energy: -15.217
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: 5
=====================================
Write number: 139
Temperature: 1.157143
Total energy: -293.662935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.662935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.728192 (E_RNA)
where:
Base-Base interactions energy: -208.741
where: short stacking energy: -80.301
Base-Backbone interact. energy: -0.967
local terms energy: -84.019784
where:
bonds (distance) C4'-P energy: -15.099
bonds (distance) P-C4' energy: -18.567
flat angles C4'-P-C4' energy: -19.218
flat angles P-C4'-P energy: -12.141
tors. eta vs tors. theta energy: -18.994
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: 4
=====================================
Write number: 139
Temperature: 1.221429
Total energy: -272.635331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.635331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.654013 (E_RNA)
where:
Base-Base interactions energy: -199.024
where: short stacking energy: -74.362
Base-Backbone interact. energy: -0.449
local terms energy: -73.180825
where:
bonds (distance) C4'-P energy: -22.162
bonds (distance) P-C4' energy: -20.306
flat angles C4'-P-C4' energy: -6.452
flat angles P-C4'-P energy: -10.589
tors. eta vs tors. theta energy: -13.671
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: 7, replica: 6
=====================================
Write number: 139
Temperature: 1.285714
Total energy: -263.128305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.128305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.848237 (E_RNA)
where:
Base-Base interactions energy: -185.428
where: short stacking energy: -66.335
Base-Backbone interact. energy: -0.514
local terms energy: -77.906322
where:
bonds (distance) C4'-P energy: -19.330
bonds (distance) P-C4' energy: -17.976
flat angles C4'-P-C4' energy: -15.694
flat angles P-C4'-P energy: -14.335
tors. eta vs tors. theta energy: -10.571
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -220.723500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.723500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.908993 (E_RNA)
where:
Base-Base interactions energy: -151.019
where: short stacking energy: -66.545
Base-Backbone interact. energy: -0.794
local terms energy: -74.096007
where:
bonds (distance) C4'-P energy: -18.525
bonds (distance) P-C4' energy: -15.073
flat angles C4'-P-C4' energy: -13.589
flat angles P-C4'-P energy: -10.653
tors. eta vs tors. theta energy: -16.256
Dist. restrs. and SS energy: 5.185 (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: 2
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -335.192578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.192578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.290057 (E_RNA)
where:
Base-Base interactions energy: -232.734
where: short stacking energy: -92.326
Base-Backbone interact. energy: -0.341
local terms energy: -102.214840
where:
bonds (distance) C4'-P energy: -21.397
bonds (distance) P-C4' energy: -18.463
flat angles C4'-P-C4' energy: -21.475
flat angles P-C4'-P energy: -16.717
tors. eta vs tors. theta energy: -24.163
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: 8
=====================================
Write number: 140
Temperature: 0.964286
Total energy: -329.128468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.128468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.327303 (E_RNA)
where:
Base-Base interactions energy: -233.152
where: short stacking energy: -86.102
Base-Backbone interact. energy: -0.255
local terms energy: -95.919895
where:
bonds (distance) C4'-P energy: -21.558
bonds (distance) P-C4' energy: -21.499
flat angles C4'-P-C4' energy: -17.214
flat angles P-C4'-P energy: -14.020
tors. eta vs tors. theta energy: -21.629
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 140
Temperature: 1.028571
Total energy: -311.071779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.071779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.231253 (E_RNA)
where:
Base-Base interactions energy: -222.375
where: short stacking energy: -90.161
Base-Backbone interact. energy: -0.564
local terms energy: -88.292734
where:
bonds (distance) C4'-P energy: -18.479
bonds (distance) P-C4' energy: -18.657
flat angles C4'-P-C4' energy: -20.558
flat angles P-C4'-P energy: -10.263
tors. eta vs tors. theta energy: -20.337
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 140
Temperature: 1.092857
Total energy: -277.128596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.128596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.321725 (E_RNA)
where:
Base-Base interactions energy: -199.572
where: short stacking energy: -74.808
Base-Backbone interact. energy: -0.073
local terms energy: -77.677130
where:
bonds (distance) C4'-P energy: -15.079
bonds (distance) P-C4' energy: -19.309
flat angles C4'-P-C4' energy: -12.557
flat angles P-C4'-P energy: -10.354
tors. eta vs tors. theta energy: -20.378
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 140
Temperature: 1.157143
Total energy: -314.499220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.499220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.698576 (E_RNA)
where:
Base-Base interactions energy: -231.236
where: short stacking energy: -89.952
Base-Backbone interact. energy: -0.459
local terms energy: -83.003311
where:
bonds (distance) C4'-P energy: -13.654
bonds (distance) P-C4' energy: -13.939
flat angles C4'-P-C4' energy: -19.666
flat angles P-C4'-P energy: -14.322
tors. eta vs tors. theta energy: -21.422
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 140
Temperature: 1.221429
Total energy: -275.573030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.573030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.710563 (E_RNA)
where:
Base-Base interactions energy: -201.087
where: short stacking energy: -75.885
Base-Backbone interact. energy: 0.837
local terms energy: -75.460600
where:
bonds (distance) C4'-P energy: -16.148
bonds (distance) P-C4' energy: -14.541
flat angles C4'-P-C4' energy: -18.219
flat angles P-C4'-P energy: -8.428
tors. eta vs tors. theta energy: -18.125
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: 140
Temperature: 1.285714
Total energy: -230.308674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.308674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.496409 (E_RNA)
where:
Base-Base interactions energy: -163.978
where: short stacking energy: -64.009
Base-Backbone interact. energy: -0.687
local terms energy: -69.832158
where:
bonds (distance) C4'-P energy: -9.475
bonds (distance) P-C4' energy: -12.935
flat angles C4'-P-C4' energy: -18.528
flat angles P-C4'-P energy: -13.022
tors. eta vs tors. theta energy: -15.873
Dist. restrs. and SS energy: 4.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -231.863310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.863310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.420894 (E_RNA)
where:
Base-Base interactions energy: -159.681
where: short stacking energy: -57.248
Base-Backbone interact. energy: -0.503
local terms energy: -72.237234
where:
bonds (distance) C4'-P energy: -17.323
bonds (distance) P-C4' energy: -13.695
flat angles C4'-P-C4' energy: -20.366
flat angles P-C4'-P energy: -11.739
tors. eta vs tors. theta energy: -9.115
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: 1, replica: 2
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -344.650527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.650527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.868810 (E_RNA)
where:
Base-Base interactions energy: -249.744
where: short stacking energy: -98.945
Base-Backbone interact. energy: -0.272
local terms energy: -94.852734
where:
bonds (distance) C4'-P energy: -17.280
bonds (distance) P-C4' energy: -17.895
flat angles C4'-P-C4' energy: -22.977
flat angles P-C4'-P energy: -12.841
tors. eta vs tors. theta energy: -23.859
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: 8
=====================================
Write number: 141
Temperature: 0.964286
Total energy: -324.725071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.725071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.862378 (E_RNA)
where:
Base-Base interactions energy: -232.238
where: short stacking energy: -90.628
Base-Backbone interact. energy: -0.417
local terms energy: -92.207868
where:
bonds (distance) C4'-P energy: -20.652
bonds (distance) P-C4' energy: -15.168
flat angles C4'-P-C4' energy: -20.530
flat angles P-C4'-P energy: -13.917
tors. eta vs tors. theta energy: -21.942
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: 141
Temperature: 1.028571
Total energy: -316.568024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.568024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.629002 (E_RNA)
where:
Base-Base interactions energy: -225.913
where: short stacking energy: -88.699
Base-Backbone interact. energy: -0.809
local terms energy: -89.906720
where:
bonds (distance) C4'-P energy: -19.634
bonds (distance) P-C4' energy: -14.086
flat angles C4'-P-C4' energy: -17.386
flat angles P-C4'-P energy: -15.400
tors. eta vs tors. theta energy: -23.401
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: 5
=====================================
Write number: 141
Temperature: 1.092857
Total energy: -320.274037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.274037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.402021 (E_RNA)
where:
Base-Base interactions energy: -228.783
where: short stacking energy: -86.239
Base-Backbone interact. energy: 0.912
local terms energy: -92.531472
where:
bonds (distance) C4'-P energy: -12.392
bonds (distance) P-C4' energy: -15.584
flat angles C4'-P-C4' energy: -22.498
flat angles P-C4'-P energy: -18.601
tors. eta vs tors. theta energy: -23.458
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: 3
=====================================
Write number: 141
Temperature: 1.157143
Total energy: -282.840567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.840567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.878034 (E_RNA)
where:
Base-Base interactions energy: -199.499
where: short stacking energy: -78.262
Base-Backbone interact. energy: -0.298
local terms energy: -83.081864
where:
bonds (distance) C4'-P energy: -12.321
bonds (distance) P-C4' energy: -21.026
flat angles C4'-P-C4' energy: -18.291
flat angles P-C4'-P energy: -11.917
tors. eta vs tors. theta energy: -19.527
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: 141
Temperature: 1.221429
Total energy: -270.880893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.880893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.934564 (E_RNA)
where:
Base-Base interactions energy: -195.656
where: short stacking energy: -75.781
Base-Backbone interact. energy: 1.416
local terms energy: -76.694629
where:
bonds (distance) C4'-P energy: -9.080
bonds (distance) P-C4' energy: -21.473
flat angles C4'-P-C4' energy: -20.267
flat angles P-C4'-P energy: -10.427
tors. eta vs tors. theta energy: -15.447
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: 7
=====================================
Write number: 141
Temperature: 1.285714
Total energy: -256.496766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.496766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.365795 (E_RNA)
where:
Base-Base interactions energy: -183.942
where: short stacking energy: -74.502
Base-Backbone interact. energy: 2.921
local terms energy: -76.345710
where:
bonds (distance) C4'-P energy: -12.151
bonds (distance) P-C4' energy: -14.241
flat angles C4'-P-C4' energy: -21.678
flat angles P-C4'-P energy: -5.820
tors. eta vs tors. theta energy: -22.456
Dist. restrs. and SS energy: 0.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -234.249572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.249572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.508831 (E_RNA)
where:
Base-Base interactions energy: -178.903
where: short stacking energy: -64.817
Base-Backbone interact. energy: 1.643
local terms energy: -57.248727
where:
bonds (distance) C4'-P energy: -9.725
bonds (distance) P-C4' energy: -8.928
flat angles C4'-P-C4' energy: -15.379
flat angles P-C4'-P energy: -12.949
tors. eta vs tors. theta energy: -10.268
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: 1, replica: 2
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -346.207537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.207537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.272749 (E_RNA)
where:
Base-Base interactions energy: -242.343
where: short stacking energy: -98.969
Base-Backbone interact. energy: -0.842
local terms energy: -103.087693
where:
bonds (distance) C4'-P energy: -22.638
bonds (distance) P-C4' energy: -21.333
flat angles C4'-P-C4' energy: -22.841
flat angles P-C4'-P energy: -12.617
tors. eta vs tors. theta energy: -23.658
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: 8
=====================================
Write number: 142
Temperature: 0.964286
Total energy: -321.667484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.667484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.842434 (E_RNA)
where:
Base-Base interactions energy: -237.392
where: short stacking energy: -89.011
Base-Backbone interact. energy: -0.751
local terms energy: -83.699717
where:
bonds (distance) C4'-P energy: -10.720
bonds (distance) P-C4' energy: -18.806
flat angles C4'-P-C4' energy: -19.484
flat angles P-C4'-P energy: -14.236
tors. eta vs tors. theta energy: -20.454
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: 142
Temperature: 1.028571
Total energy: -323.975802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.975802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.129006 (E_RNA)
where:
Base-Base interactions energy: -227.619
where: short stacking energy: -95.618
Base-Backbone interact. energy: 1.121
local terms energy: -97.630622
where:
bonds (distance) C4'-P energy: -15.059
bonds (distance) P-C4' energy: -20.387
flat angles C4'-P-C4' energy: -22.529
flat angles P-C4'-P energy: -16.601
tors. eta vs tors. theta energy: -23.054
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 142
Temperature: 1.092857
Total energy: -300.857775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.857775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.983254 (E_RNA)
where:
Base-Base interactions energy: -221.900
where: short stacking energy: -87.058
Base-Backbone interact. energy: -0.974
local terms energy: -78.108963
where:
bonds (distance) C4'-P energy: -12.885
bonds (distance) P-C4' energy: -10.795
flat angles C4'-P-C4' energy: -17.105
flat angles P-C4'-P energy: -17.150
tors. eta vs tors. theta energy: -20.174
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 142
Temperature: 1.157143
Total energy: -272.018598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.018598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.691210 (E_RNA)
where:
Base-Base interactions energy: -191.738
where: short stacking energy: -72.027
Base-Backbone interact. energy: 0.235
local terms energy: -81.188588
where:
bonds (distance) C4'-P energy: -16.991
bonds (distance) P-C4' energy: -17.974
flat angles C4'-P-C4' energy: -18.488
flat angles P-C4'-P energy: -10.717
tors. eta vs tors. theta energy: -17.018
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 142
Temperature: 1.221429
Total energy: -289.833142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.833142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.833142 (E_RNA)
where:
Base-Base interactions energy: -201.345
where: short stacking energy: -69.323
Base-Backbone interact. energy: -0.285
local terms energy: -88.203085
where:
bonds (distance) C4'-P energy: -16.613
bonds (distance) P-C4' energy: -21.457
flat angles C4'-P-C4' energy: -20.552
flat angles P-C4'-P energy: -10.792
tors. eta vs tors. theta energy: -18.789
Dist. restrs. and SS energy: -0.000 (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: 142
Temperature: 1.285714
Total energy: -240.482471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.482471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.797661 (E_RNA)
where:
Base-Base interactions energy: -168.855
where: short stacking energy: -62.482
Base-Backbone interact. energy: -0.388
local terms energy: -72.554609
where:
bonds (distance) C4'-P energy: -20.664
bonds (distance) P-C4' energy: -20.048
flat angles C4'-P-C4' energy: -14.503
flat angles P-C4'-P energy: -8.112
tors. eta vs tors. theta energy: -9.227
Dist. restrs. and SS energy: 1.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -234.071495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.071495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.579569 (E_RNA)
where:
Base-Base interactions energy: -173.787
where: short stacking energy: -59.546
Base-Backbone interact. energy: -0.473
local terms energy: -60.319564
where:
bonds (distance) C4'-P energy: -7.886
bonds (distance) P-C4' energy: -18.707
flat angles C4'-P-C4' energy: -9.057
flat angles P-C4'-P energy: -8.824
tors. eta vs tors. theta energy: -15.846
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -339.535114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.535114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.577332 (E_RNA)
where:
Base-Base interactions energy: -245.661
where: short stacking energy: -94.753
Base-Backbone interact. energy: -0.322
local terms energy: -93.594224
where:
bonds (distance) C4'-P energy: -18.602
bonds (distance) P-C4' energy: -20.008
flat angles C4'-P-C4' energy: -16.053
flat angles P-C4'-P energy: -15.743
tors. eta vs tors. theta energy: -23.188
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 143
Temperature: 0.964286
Total energy: -330.235728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.235728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.508423 (E_RNA)
where:
Base-Base interactions energy: -232.522
where: short stacking energy: -88.856
Base-Backbone interact. energy: -0.680
local terms energy: -97.305635
where:
bonds (distance) C4'-P energy: -19.144
bonds (distance) P-C4' energy: -22.192
flat angles C4'-P-C4' energy: -18.269
flat angles P-C4'-P energy: -15.495
tors. eta vs tors. theta energy: -22.206
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 143
Temperature: 1.028571
Total energy: -318.206979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.206979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.289643 (E_RNA)
where:
Base-Base interactions energy: -224.596
where: short stacking energy: -95.004
Base-Backbone interact. energy: 0.050
local terms energy: -93.743345
where:
bonds (distance) C4'-P energy: -15.568
bonds (distance) P-C4' energy: -20.136
flat angles C4'-P-C4' energy: -22.077
flat angles P-C4'-P energy: -11.250
tors. eta vs tors. theta energy: -24.712
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 143
Temperature: 1.092857
Total energy: -310.009065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.009065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.535029 (E_RNA)
where:
Base-Base interactions energy: -222.550
where: short stacking energy: -84.469
Base-Backbone interact. energy: -0.514
local terms energy: -87.471419
where:
bonds (distance) C4'-P energy: -11.138
bonds (distance) P-C4' energy: -18.157
flat angles C4'-P-C4' energy: -21.948
flat angles P-C4'-P energy: -15.912
tors. eta vs tors. theta energy: -20.317
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 143
Temperature: 1.157143
Total energy: -273.618158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.618158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.678151 (E_RNA)
where:
Base-Base interactions energy: -192.739
where: short stacking energy: -68.694
Base-Backbone interact. energy: 0.076
local terms energy: -81.015671
where:
bonds (distance) C4'-P energy: -17.486
bonds (distance) P-C4' energy: -14.395
flat angles C4'-P-C4' energy: -21.508
flat angles P-C4'-P energy: -13.065
tors. eta vs tors. theta energy: -14.561
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: 3
=====================================
Write number: 143
Temperature: 1.221429
Total energy: -288.977514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.977514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.942376 (E_RNA)
where:
Base-Base interactions energy: -203.782
where: short stacking energy: -83.044
Base-Backbone interact. energy: -0.295
local terms energy: -85.865274
where:
bonds (distance) C4'-P energy: -13.389
bonds (distance) P-C4' energy: -16.949
flat angles C4'-P-C4' energy: -16.749
flat angles P-C4'-P energy: -16.028
tors. eta vs tors. theta energy: -22.750
Dist. restrs. and SS energy: 0.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 143
Temperature: 1.285714
Total energy: -250.988292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.988292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.154702 (E_RNA)
where:
Base-Base interactions energy: -179.476
where: short stacking energy: -64.077
Base-Backbone interact. energy: -2.407
local terms energy: -69.271527
where:
bonds (distance) C4'-P energy: -11.486
bonds (distance) P-C4' energy: -17.843
flat angles C4'-P-C4' energy: -14.584
flat angles P-C4'-P energy: -13.265
tors. eta vs tors. theta energy: -12.093
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: 8, replica: 7
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -245.846507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.846507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.892095 (E_RNA)
where:
Base-Base interactions energy: -176.250
where: short stacking energy: -66.431
Base-Backbone interact. energy: -0.737
local terms energy: -68.905054
where:
bonds (distance) C4'-P energy: -14.845
bonds (distance) P-C4' energy: -17.937
flat angles C4'-P-C4' energy: -12.815
flat angles P-C4'-P energy: -11.388
tors. eta vs tors. theta energy: -11.920
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -341.550256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.550256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.808054 (E_RNA)
where:
Base-Base interactions energy: -248.403
where: short stacking energy: -96.734
Base-Backbone interact. energy: 0.897
local terms energy: -94.302241
where:
bonds (distance) C4'-P energy: -19.380
bonds (distance) P-C4' energy: -17.657
flat angles C4'-P-C4' energy: -19.438
flat angles P-C4'-P energy: -13.834
tors. eta vs tors. theta energy: -23.992
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: 8
=====================================
Write number: 144
Temperature: 0.964286
Total energy: -337.410642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.410642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.450749 (E_RNA)
where:
Base-Base interactions energy: -240.299
where: short stacking energy: -92.634
Base-Backbone interact. energy: -0.308
local terms energy: -96.843956
where:
bonds (distance) C4'-P energy: -15.419
bonds (distance) P-C4' energy: -20.558
flat angles C4'-P-C4' energy: -22.829
flat angles P-C4'-P energy: -13.993
tors. eta vs tors. theta energy: -24.046
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: 144
Temperature: 1.028571
Total energy: -317.989287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.989287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.242887 (E_RNA)
where:
Base-Base interactions energy: -216.615
where: short stacking energy: -85.376
Base-Backbone interact. energy: 0.570
local terms energy: -102.197976
where:
bonds (distance) C4'-P energy: -19.202
bonds (distance) P-C4' energy: -19.577
flat angles C4'-P-C4' energy: -21.995
flat angles P-C4'-P energy: -18.584
tors. eta vs tors. theta energy: -22.841
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: 5
=====================================
Write number: 144
Temperature: 1.092857
Total energy: -313.207589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.207589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.281568 (E_RNA)
where:
Base-Base interactions energy: -225.747
where: short stacking energy: -90.216
Base-Backbone interact. energy: -1.059
local terms energy: -86.476002
where:
bonds (distance) C4'-P energy: -18.195
bonds (distance) P-C4' energy: -19.022
flat angles C4'-P-C4' energy: -19.595
flat angles P-C4'-P energy: -11.601
tors. eta vs tors. theta energy: -18.062
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 144
Temperature: 1.157143
Total energy: -280.485381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.485381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.595765 (E_RNA)
where:
Base-Base interactions energy: -201.431
where: short stacking energy: -81.318
Base-Backbone interact. energy: -0.447
local terms energy: -78.717971
where:
bonds (distance) C4'-P energy: -9.027
bonds (distance) P-C4' energy: -19.127
flat angles C4'-P-C4' energy: -15.999
flat angles P-C4'-P energy: -12.945
tors. eta vs tors. theta energy: -21.620
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: 6, replica: 4
=====================================
Write number: 144
Temperature: 1.221429
Total energy: -273.704922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.704922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.716544 (E_RNA)
where:
Base-Base interactions energy: -191.448
where: short stacking energy: -69.382
Base-Backbone interact. energy: -0.947
local terms energy: -81.322112
where:
bonds (distance) C4'-P energy: -18.156
bonds (distance) P-C4' energy: -16.279
flat angles C4'-P-C4' energy: -15.301
flat angles P-C4'-P energy: -13.614
tors. eta vs tors. theta energy: -17.973
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 144
Temperature: 1.285714
Total energy: -266.201205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.201205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.244111 (E_RNA)
where:
Base-Base interactions energy: -198.198
where: short stacking energy: -73.887
Base-Backbone interact. energy: -1.203
local terms energy: -66.842619
where:
bonds (distance) C4'-P energy: -16.982
bonds (distance) P-C4' energy: -11.214
flat angles C4'-P-C4' energy: -13.077
flat angles P-C4'-P energy: -7.083
tors. eta vs tors. theta energy: -18.487
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: 6
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -245.819577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.819577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.111127 (E_RNA)
where:
Base-Base interactions energy: -178.754
where: short stacking energy: -61.391
Base-Backbone interact. energy: 0.369
local terms energy: -67.725854
where:
bonds (distance) C4'-P energy: -11.517
bonds (distance) P-C4' energy: -19.369
flat angles C4'-P-C4' energy: -16.856
flat angles P-C4'-P energy: -10.645
tors. eta vs tors. theta energy: -9.339
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -342.038564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.038564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.124310 (E_RNA)
where:
Base-Base interactions energy: -239.216
where: short stacking energy: -101.788
Base-Backbone interact. energy: -0.567
local terms energy: -102.341190
where:
bonds (distance) C4'-P energy: -19.543
bonds (distance) P-C4' energy: -21.833
flat angles C4'-P-C4' energy: -20.220
flat angles P-C4'-P energy: -14.818
tors. eta vs tors. theta energy: -25.926
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 145
Temperature: 0.964286
Total energy: -328.427907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.427907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.516092 (E_RNA)
where:
Base-Base interactions energy: -234.547
where: short stacking energy: -91.366
Base-Backbone interact. energy: -0.134
local terms energy: -93.835236
where:
bonds (distance) C4'-P energy: -18.780
bonds (distance) P-C4' energy: -14.522
flat angles C4'-P-C4' energy: -20.740
flat angles P-C4'-P energy: -13.387
tors. eta vs tors. theta energy: -26.405
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: 1
=====================================
Write number: 145
Temperature: 1.028571
Total energy: -328.029769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.029769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.029769 (E_RNA)
where:
Base-Base interactions energy: -237.464
where: short stacking energy: -95.103
Base-Backbone interact. energy: 1.079
local terms energy: -91.644964
where:
bonds (distance) C4'-P energy: -17.107
bonds (distance) P-C4' energy: -17.579
flat angles C4'-P-C4' energy: -18.740
flat angles P-C4'-P energy: -15.875
tors. eta vs tors. theta energy: -22.343
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: 4, replica: 5
=====================================
Write number: 145
Temperature: 1.092857
Total energy: -309.153223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.153223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.595113 (E_RNA)
where:
Base-Base interactions energy: -220.270
where: short stacking energy: -82.283
Base-Backbone interact. energy: -0.011
local terms energy: -89.314547
where:
bonds (distance) C4'-P energy: -23.069
bonds (distance) P-C4' energy: -18.294
flat angles C4'-P-C4' energy: -13.302
flat angles P-C4'-P energy: -13.079
tors. eta vs tors. theta energy: -21.571
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 145
Temperature: 1.157143
Total energy: -274.362874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.362874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.645439 (E_RNA)
where:
Base-Base interactions energy: -193.377
where: short stacking energy: -76.239
Base-Backbone interact. energy: -1.268
local terms energy: -80.000222
where:
bonds (distance) C4'-P energy: -17.098
bonds (distance) P-C4' energy: -14.187
flat angles C4'-P-C4' energy: -14.896
flat angles P-C4'-P energy: -13.245
tors. eta vs tors. theta energy: -20.575
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 145
Temperature: 1.221429
Total energy: -282.606919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.606919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.662874 (E_RNA)
where:
Base-Base interactions energy: -203.203
where: short stacking energy: -73.099
Base-Backbone interact. energy: 0.312
local terms energy: -79.771358
where:
bonds (distance) C4'-P energy: -18.776
bonds (distance) P-C4' energy: -16.708
flat angles C4'-P-C4' energy: -17.896
flat angles P-C4'-P energy: -11.726
tors. eta vs tors. theta energy: -14.665
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: 7, replica: 7
=====================================
Write number: 145
Temperature: 1.285714
Total energy: -264.339620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.339620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.628467 (E_RNA)
where:
Base-Base interactions energy: -182.817
where: short stacking energy: -70.466
Base-Backbone interact. energy: 0.299
local terms energy: -82.110036
where:
bonds (distance) C4'-P energy: -16.993
bonds (distance) P-C4' energy: -19.462
flat angles C4'-P-C4' energy: -17.147
flat angles P-C4'-P energy: -12.800
tors. eta vs tors. theta energy: -15.709
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: 145
Temperature: 1.350000
Total energy: -241.656420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.656420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.976955 (E_RNA)
where:
Base-Base interactions energy: -170.303
where: short stacking energy: -57.712
Base-Backbone interact. energy: -0.415
local terms energy: -71.259524
where:
bonds (distance) C4'-P energy: -16.114
bonds (distance) P-C4' energy: -16.209
flat angles C4'-P-C4' energy: -16.400
flat angles P-C4'-P energy: -14.567
tors. eta vs tors. theta energy: -7.970
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: 1, replica: 8
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -345.443378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.443378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.515298 (E_RNA)
where:
Base-Base interactions energy: -239.094
where: short stacking energy: -99.831
Base-Backbone interact. energy: -0.344
local terms energy: -106.076749
where:
bonds (distance) C4'-P energy: -21.728
bonds (distance) P-C4' energy: -21.034
flat angles C4'-P-C4' energy: -22.166
flat angles P-C4'-P energy: -18.906
tors. eta vs tors. theta energy: -22.243
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: 146
Temperature: 0.964286
Total energy: -333.937426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.937426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.946601 (E_RNA)
where:
Base-Base interactions energy: -232.328
where: short stacking energy: -98.426
Base-Backbone interact. energy: -1.657
local terms energy: -99.962327
where:
bonds (distance) C4'-P energy: -21.922
bonds (distance) P-C4' energy: -21.989
flat angles C4'-P-C4' energy: -15.968
flat angles P-C4'-P energy: -14.085
tors. eta vs tors. theta energy: -25.998
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 146
Temperature: 1.028571
Total energy: -291.436304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.436304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.500004 (E_RNA)
where:
Base-Base interactions energy: -218.319
where: short stacking energy: -82.577
Base-Backbone interact. energy: 2.679
local terms energy: -75.859314
where:
bonds (distance) C4'-P energy: -9.379
bonds (distance) P-C4' energy: -17.511
flat angles C4'-P-C4' energy: -15.627
flat angles P-C4'-P energy: -12.534
tors. eta vs tors. theta energy: -20.808
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: 146
Temperature: 1.092857
Total energy: -325.373540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.373540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.488977 (E_RNA)
where:
Base-Base interactions energy: -235.150
where: short stacking energy: -92.792
Base-Backbone interact. energy: 0.007
local terms energy: -90.345838
where:
bonds (distance) C4'-P energy: -14.100
bonds (distance) P-C4' energy: -14.710
flat angles C4'-P-C4' energy: -23.793
flat angles P-C4'-P energy: -12.596
tors. eta vs tors. theta energy: -25.147
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: 3
=====================================
Write number: 146
Temperature: 1.157143
Total energy: -288.687282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.687282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.716986 (E_RNA)
where:
Base-Base interactions energy: -211.728
where: short stacking energy: -78.293
Base-Backbone interact. energy: -0.591
local terms energy: -76.397625
where:
bonds (distance) C4'-P energy: -18.565
bonds (distance) P-C4' energy: -16.444
flat angles C4'-P-C4' energy: -12.693
flat angles P-C4'-P energy: -7.597
tors. eta vs tors. theta energy: -21.099
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: 4
=====================================
Write number: 146
Temperature: 1.221429
Total energy: -281.898827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.898827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.379768 (E_RNA)
where:
Base-Base interactions energy: -207.923
where: short stacking energy: -86.772
Base-Backbone interact. energy: 0.344
local terms energy: -74.800031
where:
bonds (distance) C4'-P energy: -14.777
bonds (distance) P-C4' energy: -22.758
flat angles C4'-P-C4' energy: -15.432
flat angles P-C4'-P energy: -6.907
tors. eta vs tors. theta energy: -14.926
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 146
Temperature: 1.285714
Total energy: -252.173832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.173832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.550422 (E_RNA)
where:
Base-Base interactions energy: -170.282
where: short stacking energy: -67.344
Base-Backbone interact. energy: -0.575
local terms energy: -81.693878
where:
bonds (distance) C4'-P energy: -19.845
bonds (distance) P-C4' energy: -17.940
flat angles C4'-P-C4' energy: -17.353
flat angles P-C4'-P energy: -14.046
tors. eta vs tors. theta energy: -12.510
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: 8, replica: 7
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -229.159992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.159992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.636958 (E_RNA)
where:
Base-Base interactions energy: -147.156
where: short stacking energy: -66.270
Base-Backbone interact. energy: -0.732
local terms energy: -84.748723
where:
bonds (distance) C4'-P energy: -16.694
bonds (distance) P-C4' energy: -16.198
flat angles C4'-P-C4' energy: -16.574
flat angles P-C4'-P energy: -15.000
tors. eta vs tors. theta energy: -20.284
Dist. restrs. and SS energy: 3.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -334.305303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.305303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.592598 (E_RNA)
where:
Base-Base interactions energy: -241.091
where: short stacking energy: -95.113
Base-Backbone interact. energy: -0.467
local terms energy: -93.034648
where:
bonds (distance) C4'-P energy: -15.746
bonds (distance) P-C4' energy: -20.897
flat angles C4'-P-C4' energy: -20.950
flat angles P-C4'-P energy: -12.572
tors. eta vs tors. theta energy: -22.870
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: 2, replica: 2
=====================================
Write number: 147
Temperature: 0.964286
Total energy: -328.923798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.923798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.242990 (E_RNA)
where:
Base-Base interactions energy: -230.064
where: short stacking energy: -95.248
Base-Backbone interact. energy: 0.930
local terms energy: -100.108659
where:
bonds (distance) C4'-P energy: -21.169
bonds (distance) P-C4' energy: -18.621
flat angles C4'-P-C4' energy: -20.543
flat angles P-C4'-P energy: -14.744
tors. eta vs tors. theta energy: -25.032
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 147
Temperature: 1.028571
Total energy: -305.778637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.778637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.961100 (E_RNA)
where:
Base-Base interactions energy: -216.283
where: short stacking energy: -79.660
Base-Backbone interact. energy: -0.545
local terms energy: -89.132666
where:
bonds (distance) C4'-P energy: -12.296
bonds (distance) P-C4' energy: -24.360
flat angles C4'-P-C4' energy: -22.222
flat angles P-C4'-P energy: -10.762
tors. eta vs tors. theta energy: -19.492
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: 1
=====================================
Write number: 147
Temperature: 1.092857
Total energy: -321.474468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.474468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.512806 (E_RNA)
where:
Base-Base interactions energy: -232.954
where: short stacking energy: -86.313
Base-Backbone interact. energy: -0.072
local terms energy: -88.487103
where:
bonds (distance) C4'-P energy: -19.967
bonds (distance) P-C4' energy: -18.033
flat angles C4'-P-C4' energy: -16.013
flat angles P-C4'-P energy: -12.009
tors. eta vs tors. theta energy: -22.465
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: 147
Temperature: 1.157143
Total energy: -292.054854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.054854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.110865 (E_RNA)
where:
Base-Base interactions energy: -207.297
where: short stacking energy: -85.312
Base-Backbone interact. energy: -0.962
local terms energy: -83.852103
where:
bonds (distance) C4'-P energy: -22.332
bonds (distance) P-C4' energy: -15.938
flat angles C4'-P-C4' energy: -12.014
flat angles P-C4'-P energy: -12.570
tors. eta vs tors. theta energy: -20.998
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: 4
=====================================
Write number: 147
Temperature: 1.221429
Total energy: -276.711447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.711447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.802062 (E_RNA)
where:
Base-Base interactions energy: -200.134
where: short stacking energy: -71.081
Base-Backbone interact. energy: 1.243
local terms energy: -77.911031
where:
bonds (distance) C4'-P energy: -19.078
bonds (distance) P-C4' energy: -15.460
flat angles C4'-P-C4' energy: -20.242
flat angles P-C4'-P energy: -10.746
tors. eta vs tors. theta energy: -12.385
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 147
Temperature: 1.285714
Total energy: -239.853344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.853344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.956860 (E_RNA)
where:
Base-Base interactions energy: -170.272
where: short stacking energy: -61.522
Base-Backbone interact. energy: -0.783
local terms energy: -68.901825
where:
bonds (distance) C4'-P energy: -11.060
bonds (distance) P-C4' energy: -15.938
flat angles C4'-P-C4' energy: -18.662
flat angles P-C4'-P energy: -13.763
tors. eta vs tors. theta energy: -9.479
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: 7
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -215.954206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.954206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.286350 (E_RNA)
where:
Base-Base interactions energy: -151.404
where: short stacking energy: -55.219
Base-Backbone interact. energy: -1.361
local terms energy: -63.521234
where:
bonds (distance) C4'-P energy: -11.633
bonds (distance) P-C4' energy: -19.902
flat angles C4'-P-C4' energy: -14.001
flat angles P-C4'-P energy: -4.297
tors. eta vs tors. theta energy: -13.688
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: 8
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -342.116690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.116690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.261720 (E_RNA)
where:
Base-Base interactions energy: -241.613
where: short stacking energy: -92.366
Base-Backbone interact. energy: -0.399
local terms energy: -100.249375
where:
bonds (distance) C4'-P energy: -18.852
bonds (distance) P-C4' energy: -19.971
flat angles C4'-P-C4' energy: -23.726
flat angles P-C4'-P energy: -14.777
tors. eta vs tors. theta energy: -22.923
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 148
Temperature: 0.964286
Total energy: -317.997253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.997253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.144395 (E_RNA)
where:
Base-Base interactions energy: -220.896
where: short stacking energy: -73.564
Base-Backbone interact. energy: -0.185
local terms energy: -97.062681
where:
bonds (distance) C4'-P energy: -21.099
bonds (distance) P-C4' energy: -18.580
flat angles C4'-P-C4' energy: -19.758
flat angles P-C4'-P energy: -18.098
tors. eta vs tors. theta energy: -19.528
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: 1
=====================================
Write number: 148
Temperature: 1.028571
Total energy: -314.340705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.340705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.350232 (E_RNA)
where:
Base-Base interactions energy: -236.780
where: short stacking energy: -90.740
Base-Backbone interact. energy: -0.732
local terms energy: -76.837799
where:
bonds (distance) C4'-P energy: -13.706
bonds (distance) P-C4' energy: -16.855
flat angles C4'-P-C4' energy: -18.061
flat angles P-C4'-P energy: -7.789
tors. eta vs tors. theta energy: -20.427
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: 5
=====================================
Write number: 148
Temperature: 1.092857
Total energy: -301.189664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.189664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.260371 (E_RNA)
where:
Base-Base interactions energy: -221.564
where: short stacking energy: -81.281
Base-Backbone interact. energy: 0.282
local terms energy: -79.978230
where:
bonds (distance) C4'-P energy: -12.815
bonds (distance) P-C4' energy: -18.103
flat angles C4'-P-C4' energy: -17.263
flat angles P-C4'-P energy: -10.110
tors. eta vs tors. theta energy: -21.688
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: 3
=====================================
Write number: 148
Temperature: 1.157143
Total energy: -281.725615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.725615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.783152 (E_RNA)
where:
Base-Base interactions energy: -202.507
where: short stacking energy: -70.648
Base-Backbone interact. energy: -0.850
local terms energy: -78.425575
where:
bonds (distance) C4'-P energy: -17.229
bonds (distance) P-C4' energy: -8.695
flat angles C4'-P-C4' energy: -16.327
flat angles P-C4'-P energy: -16.430
tors. eta vs tors. theta energy: -19.745
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 148
Temperature: 1.221429
Total energy: -276.136054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.136054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.333246 (E_RNA)
where:
Base-Base interactions energy: -197.895
where: short stacking energy: -71.847
Base-Backbone interact. energy: 0.037
local terms energy: -78.475719
where:
bonds (distance) C4'-P energy: -19.741
bonds (distance) P-C4' energy: -17.394
flat angles C4'-P-C4' energy: -17.323
flat angles P-C4'-P energy: -9.781
tors. eta vs tors. theta energy: -14.237
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: 6
=====================================
Write number: 148
Temperature: 1.285714
Total energy: -247.278850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.278850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.358715 (E_RNA)
where:
Base-Base interactions energy: -172.549
where: short stacking energy: -58.918
Base-Backbone interact. energy: -0.440
local terms energy: -74.369562
where:
bonds (distance) C4'-P energy: -19.544
bonds (distance) P-C4' energy: -15.544
flat angles C4'-P-C4' energy: -17.565
flat angles P-C4'-P energy: -12.090
tors. eta vs tors. theta energy: -9.626
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -239.733596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.733596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.351945 (E_RNA)
where:
Base-Base interactions energy: -162.537
where: short stacking energy: -64.950
Base-Backbone interact. energy: -0.553
local terms energy: -80.261377
where:
bonds (distance) C4'-P energy: -18.843
bonds (distance) P-C4' energy: -20.120
flat angles C4'-P-C4' energy: -14.990
flat angles P-C4'-P energy: -13.854
tors. eta vs tors. theta energy: -12.454
Dist. restrs. and SS energy: 3.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -340.088876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.088876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.151388 (E_RNA)
where:
Base-Base interactions energy: -238.681
where: short stacking energy: -88.996
Base-Backbone interact. energy: 1.784
local terms energy: -103.253906
where:
bonds (distance) C4'-P energy: -22.046
bonds (distance) P-C4' energy: -19.739
flat angles C4'-P-C4' energy: -20.758
flat angles P-C4'-P energy: -16.842
tors. eta vs tors. theta energy: -23.868
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: 2, replica: 1
=====================================
Write number: 149
Temperature: 0.964286
Total energy: -305.693296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.693296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.717781 (E_RNA)
where:
Base-Base interactions energy: -218.939
where: short stacking energy: -87.601
Base-Backbone interact. energy: -0.277
local terms energy: -86.502056
where:
bonds (distance) C4'-P energy: -15.007
bonds (distance) P-C4' energy: -19.517
flat angles C4'-P-C4' energy: -22.584
flat angles P-C4'-P energy: -10.084
tors. eta vs tors. theta energy: -19.311
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 149
Temperature: 1.028571
Total energy: -316.315595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.315595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.315595 (E_RNA)
where:
Base-Base interactions energy: -232.134
where: short stacking energy: -85.205
Base-Backbone interact. energy: -0.604
local terms energy: -83.577745
where:
bonds (distance) C4'-P energy: -13.448
bonds (distance) P-C4' energy: -15.476
flat angles C4'-P-C4' energy: -21.907
flat angles P-C4'-P energy: -12.694
tors. eta vs tors. theta energy: -20.053
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 149
Temperature: 1.092857
Total energy: -286.739340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.739340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.020719 (E_RNA)
where:
Base-Base interactions energy: -206.702
where: short stacking energy: -79.480
Base-Backbone interact. energy: -1.275
local terms energy: -79.043242
where:
bonds (distance) C4'-P energy: -15.824
bonds (distance) P-C4' energy: -18.805
flat angles C4'-P-C4' energy: -14.110
flat angles P-C4'-P energy: -13.694
tors. eta vs tors. theta energy: -16.611
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: 5
=====================================
Write number: 149
Temperature: 1.157143
Total energy: -320.907886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.907886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.356764 (E_RNA)
where:
Base-Base interactions energy: -228.443
where: short stacking energy: -86.339
Base-Backbone interact. energy: -0.530
local terms energy: -92.383624
where:
bonds (distance) C4'-P energy: -19.425
bonds (distance) P-C4' energy: -18.160
flat angles C4'-P-C4' energy: -18.904
flat angles P-C4'-P energy: -13.382
tors. eta vs tors. theta energy: -22.513
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: 149
Temperature: 1.221429
Total energy: -262.384244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.384244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.871688 (E_RNA)
where:
Base-Base interactions energy: -170.328
where: short stacking energy: -64.790
Base-Backbone interact. energy: -0.440
local terms energy: -92.103686
where:
bonds (distance) C4'-P energy: -18.645
bonds (distance) P-C4' energy: -23.644
flat angles C4'-P-C4' energy: -17.952
flat angles P-C4'-P energy: -14.350
tors. eta vs tors. theta energy: -17.512
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: 7, replica: 4
=====================================
Write number: 149
Temperature: 1.285714
Total energy: -276.402589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.402589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.720484 (E_RNA)
where:
Base-Base interactions energy: -205.386
where: short stacking energy: -80.124
Base-Backbone interact. energy: 0.528
local terms energy: -71.863047
where:
bonds (distance) C4'-P energy: -11.846
bonds (distance) P-C4' energy: -17.639
flat angles C4'-P-C4' energy: -15.043
flat angles P-C4'-P energy: -10.795
tors. eta vs tors. theta energy: -16.539
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: 7
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -201.726743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.726743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.573927 (E_RNA)
where:
Base-Base interactions energy: -134.398
where: short stacking energy: -64.663
Base-Backbone interact. energy: -0.204
local terms energy: -73.971929
where:
bonds (distance) C4'-P energy: -15.086
bonds (distance) P-C4' energy: -20.004
flat angles C4'-P-C4' energy: -16.348
flat angles P-C4'-P energy: -9.563
tors. eta vs tors. theta energy: -12.972
Dist. restrs. and SS energy: 6.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -341.151065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.151065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.162317 (E_RNA)
where:
Base-Base interactions energy: -251.574
where: short stacking energy: -94.002
Base-Backbone interact. energy: -0.080
local terms energy: -89.508538
where:
bonds (distance) C4'-P energy: -18.912
bonds (distance) P-C4' energy: -15.917
flat angles C4'-P-C4' energy: -18.096
flat angles P-C4'-P energy: -13.463
tors. eta vs tors. theta energy: -23.121
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: 150
Temperature: 0.964286
Total energy: -316.031880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.031880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.137450 (E_RNA)
where:
Base-Base interactions energy: -234.242
where: short stacking energy: -80.686
Base-Backbone interact. energy: -0.437
local terms energy: -81.458276
where:
bonds (distance) C4'-P energy: -20.777
bonds (distance) P-C4' energy: -19.513
flat angles C4'-P-C4' energy: -11.419
flat angles P-C4'-P energy: -11.185
tors. eta vs tors. theta energy: -18.564
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: 2
=====================================
Write number: 150
Temperature: 1.028571
Total energy: -337.012443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.012443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.097147 (E_RNA)
where:
Base-Base interactions energy: -241.941
where: short stacking energy: -93.715
Base-Backbone interact. energy: 0.108
local terms energy: -95.263348
where:
bonds (distance) C4'-P energy: -19.233
bonds (distance) P-C4' energy: -16.654
flat angles C4'-P-C4' energy: -21.130
flat angles P-C4'-P energy: -15.976
tors. eta vs tors. theta energy: -22.271
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: 150
Temperature: 1.092857
Total energy: -292.522716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.522716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.660053 (E_RNA)
where:
Base-Base interactions energy: -208.266
where: short stacking energy: -71.369
Base-Backbone interact. energy: -0.874
local terms energy: -83.520456
where:
bonds (distance) C4'-P energy: -19.530
bonds (distance) P-C4' energy: -12.499
flat angles C4'-P-C4' energy: -17.023
flat angles P-C4'-P energy: -15.141
tors. eta vs tors. theta energy: -19.327
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 150
Temperature: 1.157143
Total energy: -260.591334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.591334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.756135 (E_RNA)
where:
Base-Base interactions energy: -178.649
where: short stacking energy: -66.438
Base-Backbone interact. energy: -0.418
local terms energy: -81.689133
where:
bonds (distance) C4'-P energy: -20.458
bonds (distance) P-C4' energy: -17.362
flat angles C4'-P-C4' energy: -20.008
flat angles P-C4'-P energy: -7.879
tors. eta vs tors. theta energy: -15.982
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: 5
=====================================
Write number: 150
Temperature: 1.221429
Total energy: -295.239024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.239024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.421113 (E_RNA)
where:
Base-Base interactions energy: -210.833
where: short stacking energy: -74.026
Base-Backbone interact. energy: -0.291
local terms energy: -84.297779
where:
bonds (distance) C4'-P energy: -16.151
bonds (distance) P-C4' energy: -15.710
flat angles C4'-P-C4' energy: -20.508
flat angles P-C4'-P energy: -10.054
tors. eta vs tors. theta energy: -21.875
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: 7
=====================================
Write number: 150
Temperature: 1.285714
Total energy: -218.987786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.987786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.488184 (E_RNA)
where:
Base-Base interactions energy: -147.170
where: short stacking energy: -67.183
Base-Backbone interact. energy: -0.631
local terms energy: -75.687974
where:
bonds (distance) C4'-P energy: -16.250
bonds (distance) P-C4' energy: -19.418
flat angles C4'-P-C4' energy: -16.350
flat angles P-C4'-P energy: -8.110
tors. eta vs tors. theta energy: -15.559
Dist. restrs. and SS energy: 4.500 (S_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: 150
Temperature: 1.350000
Total energy: -254.944193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.944193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.126349 (E_RNA)
where:
Base-Base interactions energy: -187.787
where: short stacking energy: -67.050
Base-Backbone interact. energy: -0.081
local terms energy: -67.258405
where:
bonds (distance) C4'-P energy: -12.263
bonds (distance) P-C4' energy: -19.369
flat angles C4'-P-C4' energy: -15.424
flat angles P-C4'-P energy: -10.403
tors. eta vs tors. theta energy: -9.800
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -339.389153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.389153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.404905 (E_RNA)
where:
Base-Base interactions energy: -247.430
where: short stacking energy: -90.777
Base-Backbone interact. energy: -0.062
local terms energy: -91.913038
where:
bonds (distance) C4'-P energy: -21.211
bonds (distance) P-C4' energy: -15.737
flat angles C4'-P-C4' energy: -17.874
flat angles P-C4'-P energy: -13.982
tors. eta vs tors. theta energy: -23.110
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: 2
=====================================
Write number: 151
Temperature: 0.964286
Total energy: -343.981965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.981965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.058255 (E_RNA)
where:
Base-Base interactions energy: -248.427
where: short stacking energy: -102.453
Base-Backbone interact. energy: -0.280
local terms energy: -95.351427
where:
bonds (distance) C4'-P energy: -16.404
bonds (distance) P-C4' energy: -18.552
flat angles C4'-P-C4' energy: -21.573
flat angles P-C4'-P energy: -12.810
tors. eta vs tors. theta energy: -26.012
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: 151
Temperature: 1.028571
Total energy: -314.278697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.278697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.278697 (E_RNA)
where:
Base-Base interactions energy: -222.152
where: short stacking energy: -81.458
Base-Backbone interact. energy: -1.702
local terms energy: -90.424402
where:
bonds (distance) C4'-P energy: -16.226
bonds (distance) P-C4' energy: -21.128
flat angles C4'-P-C4' energy: -19.907
flat angles P-C4'-P energy: -15.836
tors. eta vs tors. theta energy: -17.328
Dist. restrs. and SS energy: -0.000 (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: 151
Temperature: 1.092857
Total energy: -277.499229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.499229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.626118 (E_RNA)
where:
Base-Base interactions energy: -191.220
where: short stacking energy: -73.693
Base-Backbone interact. energy: -0.043
local terms energy: -86.363298
where:
bonds (distance) C4'-P energy: -17.084
bonds (distance) P-C4' energy: -18.078
flat angles C4'-P-C4' energy: -22.140
flat angles P-C4'-P energy: -8.946
tors. eta vs tors. theta energy: -20.115
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: 151
Temperature: 1.157143
Total energy: -293.680122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.680122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.751331 (E_RNA)
where:
Base-Base interactions energy: -209.799
where: short stacking energy: -80.305
Base-Backbone interact. energy: -0.377
local terms energy: -83.575576
where:
bonds (distance) C4'-P energy: -18.299
bonds (distance) P-C4' energy: -17.099
flat angles C4'-P-C4' energy: -18.832
flat angles P-C4'-P energy: -10.504
tors. eta vs tors. theta energy: -18.842
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 151
Temperature: 1.221429
Total energy: -284.610172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.610172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.914270 (E_RNA)
where:
Base-Base interactions energy: -199.687
where: short stacking energy: -79.033
Base-Backbone interact. energy: -0.886
local terms energy: -84.342079
where:
bonds (distance) C4'-P energy: -15.079
bonds (distance) P-C4' energy: -19.409
flat angles C4'-P-C4' energy: -22.371
flat angles P-C4'-P energy: -9.641
tors. eta vs tors. theta energy: -17.843
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 151
Temperature: 1.285714
Total energy: -250.209039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.209039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.674531 (E_RNA)
where:
Base-Base interactions energy: -178.916
where: short stacking energy: -76.944
Base-Backbone interact. energy: 1.299
local terms energy: -76.057470
where:
bonds (distance) C4'-P energy: -7.073
bonds (distance) P-C4' energy: -19.390
flat angles C4'-P-C4' energy: -18.923
flat angles P-C4'-P energy: -11.829
tors. eta vs tors. theta energy: -18.842
Dist. restrs. and SS energy: 3.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -267.069865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.069865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.299597 (E_RNA)
where:
Base-Base interactions energy: -185.067
where: short stacking energy: -66.550
Base-Backbone interact. energy: 0.980
local terms energy: -83.212446
where:
bonds (distance) C4'-P energy: -15.808
bonds (distance) P-C4' energy: -18.395
flat angles C4'-P-C4' energy: -19.996
flat angles P-C4'-P energy: -14.913
tors. eta vs tors. theta energy: -14.101
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -338.911018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.911018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.914679 (E_RNA)
where:
Base-Base interactions energy: -247.557
where: short stacking energy: -94.308
Base-Backbone interact. energy: -0.872
local terms energy: -90.485813
where:
bonds (distance) C4'-P energy: -15.654
bonds (distance) P-C4' energy: -17.944
flat angles C4'-P-C4' energy: -20.941
flat angles P-C4'-P energy: -13.417
tors. eta vs tors. theta energy: -22.530
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 152
Temperature: 0.964286
Total energy: -344.209006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.209006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.322745 (E_RNA)
where:
Base-Base interactions energy: -243.954
where: short stacking energy: -93.076
Base-Backbone interact. energy: -0.288
local terms energy: -100.080522
where:
bonds (distance) C4'-P energy: -19.016
bonds (distance) P-C4' energy: -22.026
flat angles C4'-P-C4' energy: -19.941
flat angles P-C4'-P energy: -15.389
tors. eta vs tors. theta energy: -23.709
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: 1
=====================================
Write number: 152
Temperature: 1.028571
Total energy: -309.992824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.992824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.362400 (E_RNA)
where:
Base-Base interactions energy: -224.541
where: short stacking energy: -87.012
Base-Backbone interact. energy: -0.336
local terms energy: -85.485123
where:
bonds (distance) C4'-P energy: -17.771
bonds (distance) P-C4' energy: -15.231
flat angles C4'-P-C4' energy: -19.270
flat angles P-C4'-P energy: -12.530
tors. eta vs tors. theta energy: -20.683
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: 6
=====================================
Write number: 152
Temperature: 1.092857
Total energy: -283.982680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.982680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.193762 (E_RNA)
where:
Base-Base interactions energy: -204.659
where: short stacking energy: -77.261
Base-Backbone interact. energy: -0.717
local terms energy: -78.817830
where:
bonds (distance) C4'-P energy: -18.006
bonds (distance) P-C4' energy: -19.077
flat angles C4'-P-C4' energy: -16.535
flat angles P-C4'-P energy: -10.877
tors. eta vs tors. theta energy: -14.324
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: 152
Temperature: 1.157143
Total energy: -296.409898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.409898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.709757 (E_RNA)
where:
Base-Base interactions energy: -204.860
where: short stacking energy: -78.894
Base-Backbone interact. energy: -0.788
local terms energy: -91.062187
where:
bonds (distance) C4'-P energy: -19.478
bonds (distance) P-C4' energy: -15.802
flat angles C4'-P-C4' energy: -22.644
flat angles P-C4'-P energy: -14.863
tors. eta vs tors. theta energy: -18.275
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: 3
=====================================
Write number: 152
Temperature: 1.221429
Total energy: -293.618155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.618155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.771053 (E_RNA)
where:
Base-Base interactions energy: -213.608
where: short stacking energy: -79.945
Base-Backbone interact. energy: -0.593
local terms energy: -79.570472
where:
bonds (distance) C4'-P energy: -14.655
bonds (distance) P-C4' energy: -15.549
flat angles C4'-P-C4' energy: -17.086
flat angles P-C4'-P energy: -10.322
tors. eta vs tors. theta energy: -21.958
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: 7
=====================================
Write number: 152
Temperature: 1.285714
Total energy: -245.585032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.585032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.008064 (E_RNA)
where:
Base-Base interactions energy: -166.499
where: short stacking energy: -77.868
Base-Backbone interact. energy: -0.353
local terms energy: -83.156030
where:
bonds (distance) C4'-P energy: -17.047
bonds (distance) P-C4' energy: -18.082
flat angles C4'-P-C4' energy: -14.745
flat angles P-C4'-P energy: -9.689
tors. eta vs tors. theta energy: -23.593
Dist. restrs. and SS energy: 4.423 (S_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: 152
Temperature: 1.350000
Total energy: -269.693910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.693910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.861602 (E_RNA)
where:
Base-Base interactions energy: -204.174
where: short stacking energy: -73.499
Base-Backbone interact. energy: -0.278
local terms energy: -65.410218
where:
bonds (distance) C4'-P energy: -15.839
bonds (distance) P-C4' energy: -15.254
flat angles C4'-P-C4' energy: -15.566
flat angles P-C4'-P energy: -5.438
tors. eta vs tors. theta energy: -13.314
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: 8
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -344.643347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.643347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.643347 (E_RNA)
where:
Base-Base interactions energy: -242.136
where: short stacking energy: -89.351
Base-Backbone interact. energy: -0.714
local terms energy: -101.793429
where:
bonds (distance) C4'-P energy: -21.603
bonds (distance) P-C4' energy: -18.043
flat angles C4'-P-C4' energy: -22.168
flat angles P-C4'-P energy: -17.023
tors. eta vs tors. theta energy: -22.957
Dist. restrs. and SS energy: 0.000 (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: 153
Temperature: 0.964286
Total energy: -343.207084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.207084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.328597 (E_RNA)
where:
Base-Base interactions energy: -246.346
where: short stacking energy: -98.109
Base-Backbone interact. energy: 0.274
local terms energy: -97.256342
where:
bonds (distance) C4'-P energy: -12.592
bonds (distance) P-C4' energy: -23.212
flat angles C4'-P-C4' energy: -21.932
flat angles P-C4'-P energy: -14.357
tors. eta vs tors. theta energy: -25.162
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: 1
=====================================
Write number: 153
Temperature: 1.028571
Total energy: -301.987427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.987427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.339097 (E_RNA)
where:
Base-Base interactions energy: -211.410
where: short stacking energy: -81.190
Base-Backbone interact. energy: -0.108
local terms energy: -90.821083
where:
bonds (distance) C4'-P energy: -15.883
bonds (distance) P-C4' energy: -17.247
flat angles C4'-P-C4' energy: -18.865
flat angles P-C4'-P energy: -15.158
tors. eta vs tors. theta energy: -23.668
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: 4, replica: 5
=====================================
Write number: 153
Temperature: 1.092857
Total energy: -298.110700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.110700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.258483 (E_RNA)
where:
Base-Base interactions energy: -213.812
where: short stacking energy: -79.302
Base-Backbone interact. energy: -0.589
local terms energy: -83.857213
where:
bonds (distance) C4'-P energy: -18.561
bonds (distance) P-C4' energy: -21.624
flat angles C4'-P-C4' energy: -18.416
flat angles P-C4'-P energy: -5.231
tors. eta vs tors. theta energy: -20.025
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: 6
=====================================
Write number: 153
Temperature: 1.157143
Total energy: -267.892611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.892611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.083396 (E_RNA)
where:
Base-Base interactions energy: -192.204
where: short stacking energy: -69.665
Base-Backbone interact. energy: 0.635
local terms energy: -76.514133
where:
bonds (distance) C4'-P energy: -18.486
bonds (distance) P-C4' energy: -15.550
flat angles C4'-P-C4' energy: -16.599
flat angles P-C4'-P energy: -14.028
tors. eta vs tors. theta energy: -11.851
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 153
Temperature: 1.221429
Total energy: -293.293657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.293657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.331004 (E_RNA)
where:
Base-Base interactions energy: -210.266
where: short stacking energy: -85.430
Base-Backbone interact. energy: -0.747
local terms energy: -82.318015
where:
bonds (distance) C4'-P energy: -13.552
bonds (distance) P-C4' energy: -19.415
flat angles C4'-P-C4' energy: -14.657
flat angles P-C4'-P energy: -16.939
tors. eta vs tors. theta energy: -17.755
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: 7, replica: 7
=====================================
Write number: 153
Temperature: 1.285714
Total energy: -235.706792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.706792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.545145 (E_RNA)
where:
Base-Base interactions energy: -175.199
where: short stacking energy: -61.265
Base-Backbone interact. energy: -0.202
local terms energy: -66.144233
where:
bonds (distance) C4'-P energy: -15.000
bonds (distance) P-C4' energy: -19.613
flat angles C4'-P-C4' energy: -14.737
flat angles P-C4'-P energy: -4.974
tors. eta vs tors. theta energy: -11.821
Dist. restrs. and SS energy: 5.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -264.995982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.995982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.057856 (E_RNA)
where:
Base-Base interactions energy: -191.032
where: short stacking energy: -66.615
Base-Backbone interact. energy: 1.943
local terms energy: -75.969755
where:
bonds (distance) C4'-P energy: -13.776
bonds (distance) P-C4' energy: -21.496
flat angles C4'-P-C4' energy: -18.615
flat angles P-C4'-P energy: -11.041
tors. eta vs tors. theta energy: -11.042
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: 2
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -353.288113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.288113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.351186 (E_RNA)
where:
Base-Base interactions energy: -255.667
where: short stacking energy: -103.751
Base-Backbone interact. energy: 0.250
local terms energy: -97.934165
where:
bonds (distance) C4'-P energy: -14.357
bonds (distance) P-C4' energy: -21.726
flat angles C4'-P-C4' energy: -22.849
flat angles P-C4'-P energy: -13.268
tors. eta vs tors. theta energy: -25.735
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: 154
Temperature: 0.964286
Total energy: -343.643496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.643496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.786790 (E_RNA)
where:
Base-Base interactions energy: -248.029
where: short stacking energy: -98.245
Base-Backbone interact. energy: -0.609
local terms energy: -95.148909
where:
bonds (distance) C4'-P energy: -16.887
bonds (distance) P-C4' energy: -20.363
flat angles C4'-P-C4' energy: -19.871
flat angles P-C4'-P energy: -16.077
tors. eta vs tors. theta energy: -21.950
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 154
Temperature: 1.028571
Total energy: -317.544393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.544393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.687949 (E_RNA)
where:
Base-Base interactions energy: -223.668
where: short stacking energy: -86.846
Base-Backbone interact. energy: -1.043
local terms energy: -92.976500
where:
bonds (distance) C4'-P energy: -15.666
bonds (distance) P-C4' energy: -22.394
flat angles C4'-P-C4' energy: -19.730
flat angles P-C4'-P energy: -11.377
tors. eta vs tors. theta energy: -23.810
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 154
Temperature: 1.092857
Total energy: -282.543722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.543722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.761789 (E_RNA)
where:
Base-Base interactions energy: -198.303
where: short stacking energy: -76.418
Base-Backbone interact. energy: -0.445
local terms energy: -84.012970
where:
bonds (distance) C4'-P energy: -16.913
bonds (distance) P-C4' energy: -17.406
flat angles C4'-P-C4' energy: -21.066
flat angles P-C4'-P energy: -11.262
tors. eta vs tors. theta energy: -17.365
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: 3
=====================================
Write number: 154
Temperature: 1.157143
Total energy: -291.066311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.066311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.103658 (E_RNA)
where:
Base-Base interactions energy: -208.563
where: short stacking energy: -82.518
Base-Backbone interact. energy: -0.747
local terms energy: -81.793383
where:
bonds (distance) C4'-P energy: -13.961
bonds (distance) P-C4' energy: -18.344
flat angles C4'-P-C4' energy: -14.746
flat angles P-C4'-P energy: -16.939
tors. eta vs tors. theta energy: -17.804
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: 6
=====================================
Write number: 154
Temperature: 1.221429
Total energy: -256.306843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.306843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.371640 (E_RNA)
where:
Base-Base interactions energy: -184.632
where: short stacking energy: -73.816
Base-Backbone interact. energy: -0.078
local terms energy: -71.661089
where:
bonds (distance) C4'-P energy: -18.046
bonds (distance) P-C4' energy: -20.029
flat angles C4'-P-C4' energy: -14.053
flat angles P-C4'-P energy: -11.504
tors. eta vs tors. theta energy: -8.029
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 154
Temperature: 1.285714
Total energy: -257.217462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.217462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.247743 (E_RNA)
where:
Base-Base interactions energy: -181.618
where: short stacking energy: -60.403
Base-Backbone interact. energy: 1.829
local terms energy: -77.459097
where:
bonds (distance) C4'-P energy: -19.135
bonds (distance) P-C4' energy: -19.756
flat angles C4'-P-C4' energy: -15.623
flat angles P-C4'-P energy: -11.913
tors. eta vs tors. theta energy: -11.032
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -225.602563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.602563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.084614 (E_RNA)
where:
Base-Base interactions energy: -165.171
where: short stacking energy: -63.629
Base-Backbone interact. energy: -1.821
local terms energy: -66.092914
where:
bonds (distance) C4'-P energy: -12.182
bonds (distance) P-C4' energy: -16.666
flat angles C4'-P-C4' energy: -18.027
flat angles P-C4'-P energy: -5.128
tors. eta vs tors. theta energy: -14.089
Dist. restrs. and SS energy: 7.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -343.280168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.280168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.350684 (E_RNA)
where:
Base-Base interactions energy: -241.227
where: short stacking energy: -101.636
Base-Backbone interact. energy: -0.295
local terms energy: -101.828703
where:
bonds (distance) C4'-P energy: -19.262
bonds (distance) P-C4' energy: -21.411
flat angles C4'-P-C4' energy: -22.269
flat angles P-C4'-P energy: -14.325
tors. eta vs tors. theta energy: -24.562
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: 155
Temperature: 0.964286
Total energy: -335.022542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.022542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.103914 (E_RNA)
where:
Base-Base interactions energy: -238.675
where: short stacking energy: -91.231
Base-Backbone interact. energy: -0.505
local terms energy: -95.924420
where:
bonds (distance) C4'-P energy: -20.452
bonds (distance) P-C4' energy: -22.349
flat angles C4'-P-C4' energy: -21.002
flat angles P-C4'-P energy: -13.029
tors. eta vs tors. theta energy: -19.093
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: 5
=====================================
Write number: 155
Temperature: 1.028571
Total energy: -320.739698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.739698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.916276 (E_RNA)
where:
Base-Base interactions energy: -221.365
where: short stacking energy: -88.421
Base-Backbone interact. energy: -1.166
local terms energy: -98.385314
where:
bonds (distance) C4'-P energy: -20.875
bonds (distance) P-C4' energy: -19.144
flat angles C4'-P-C4' energy: -20.097
flat angles P-C4'-P energy: -15.660
tors. eta vs tors. theta energy: -22.610
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: 3
=====================================
Write number: 155
Temperature: 1.092857
Total energy: -305.649783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.649783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.690350 (E_RNA)
where:
Base-Base interactions energy: -226.355
where: short stacking energy: -86.420
Base-Backbone interact. energy: 0.270
local terms energy: -79.605012
where:
bonds (distance) C4'-P energy: -14.660
bonds (distance) P-C4' energy: -19.594
flat angles C4'-P-C4' energy: -13.815
flat angles P-C4'-P energy: -11.725
tors. eta vs tors. theta energy: -19.810
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 155
Temperature: 1.157143
Total energy: -289.914299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.914299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.009009 (E_RNA)
where:
Base-Base interactions energy: -202.704
where: short stacking energy: -71.014
Base-Backbone interact. energy: -1.210
local terms energy: -86.094601
where:
bonds (distance) C4'-P energy: -16.068
bonds (distance) P-C4' energy: -16.955
flat angles C4'-P-C4' energy: -21.542
flat angles P-C4'-P energy: -14.202
tors. eta vs tors. theta energy: -17.328
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: 6
=====================================
Write number: 155
Temperature: 1.221429
Total energy: -254.884334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.884334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.948668 (E_RNA)
where:
Base-Base interactions energy: -180.415
where: short stacking energy: -67.857
Base-Backbone interact. energy: 0.123
local terms energy: -74.656332
where:
bonds (distance) C4'-P energy: -14.594
bonds (distance) P-C4' energy: -18.014
flat angles C4'-P-C4' energy: -19.106
flat angles P-C4'-P energy: -9.570
tors. eta vs tors. theta energy: -13.372
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: 4
=====================================
Write number: 155
Temperature: 1.285714
Total energy: -273.955796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.955796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.319721 (E_RNA)
where:
Base-Base interactions energy: -200.104
where: short stacking energy: -76.432
Base-Backbone interact. energy: 2.584
local terms energy: -76.799680
where:
bonds (distance) C4'-P energy: -12.487
bonds (distance) P-C4' energy: -17.428
flat angles C4'-P-C4' energy: -18.996
flat angles P-C4'-P energy: -12.992
tors. eta vs tors. theta energy: -14.897
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: 8, replica: 7
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -208.524297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.524297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.484660 (E_RNA)
where:
Base-Base interactions energy: -150.614
where: short stacking energy: -64.345
Base-Backbone interact. energy: -0.952
local terms energy: -65.918682
where:
bonds (distance) C4'-P energy: -14.988
bonds (distance) P-C4' energy: -11.006
flat angles C4'-P-C4' energy: -15.339
flat angles P-C4'-P energy: -9.100
tors. eta vs tors. theta energy: -15.485
Dist. restrs. and SS energy: 8.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -347.971800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.971800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.024564 (E_RNA)
where:
Base-Base interactions energy: -248.103
where: short stacking energy: -98.540
Base-Backbone interact. energy: -0.494
local terms energy: -99.427568
where:
bonds (distance) C4'-P energy: -19.919
bonds (distance) P-C4' energy: -21.687
flat angles C4'-P-C4' energy: -20.165
flat angles P-C4'-P energy: -12.840
tors. eta vs tors. theta energy: -24.817
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: 8
=====================================
Write number: 156
Temperature: 0.964286
Total energy: -332.215485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.215485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.327280 (E_RNA)
where:
Base-Base interactions energy: -240.427
where: short stacking energy: -92.540
Base-Backbone interact. energy: -0.420
local terms energy: -91.481124
where:
bonds (distance) C4'-P energy: -18.999
bonds (distance) P-C4' energy: -18.980
flat angles C4'-P-C4' energy: -20.993
flat angles P-C4'-P energy: -11.519
tors. eta vs tors. theta energy: -20.989
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: 5
=====================================
Write number: 156
Temperature: 1.028571
Total energy: -306.726168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.726168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.954463 (E_RNA)
where:
Base-Base interactions energy: -221.818
where: short stacking energy: -85.123
Base-Backbone interact. energy: 1.589
local terms energy: -86.725517
where:
bonds (distance) C4'-P energy: -17.513
bonds (distance) P-C4' energy: -13.913
flat angles C4'-P-C4' energy: -17.047
flat angles P-C4'-P energy: -13.473
tors. eta vs tors. theta energy: -24.780
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 156
Temperature: 1.092857
Total energy: -300.371986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.371986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.371986 (E_RNA)
where:
Base-Base interactions energy: -216.276
where: short stacking energy: -76.796
Base-Backbone interact. energy: -0.564
local terms energy: -83.531513
where:
bonds (distance) C4'-P energy: -18.361
bonds (distance) P-C4' energy: -19.215
flat angles C4'-P-C4' energy: -19.193
flat angles P-C4'-P energy: -7.161
tors. eta vs tors. theta energy: -19.602
Dist. restrs. and SS energy: -0.000 (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: 156
Temperature: 1.157143
Total energy: -305.204875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.204875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.236427 (E_RNA)
where:
Base-Base interactions energy: -219.064
where: short stacking energy: -86.632
Base-Backbone interact. energy: -1.082
local terms energy: -85.090643
where:
bonds (distance) C4'-P energy: -14.963
bonds (distance) P-C4' energy: -15.715
flat angles C4'-P-C4' energy: -22.006
flat angles P-C4'-P energy: -14.101
tors. eta vs tors. theta energy: -18.306
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: 156
Temperature: 1.221429
Total energy: -274.177193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.177193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.351145 (E_RNA)
where:
Base-Base interactions energy: -194.139
where: short stacking energy: -73.606
Base-Backbone interact. energy: 0.265
local terms energy: -80.477316
where:
bonds (distance) C4'-P energy: -13.174
bonds (distance) P-C4' energy: -16.230
flat angles C4'-P-C4' energy: -22.565
flat angles P-C4'-P energy: -7.102
tors. eta vs tors. theta energy: -21.407
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: 156
Temperature: 1.285714
Total energy: -263.763768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.763768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.925953 (E_RNA)
where:
Base-Base interactions energy: -188.279
where: short stacking energy: -67.977
Base-Backbone interact. energy: 2.060
local terms energy: -77.706619
where:
bonds (distance) C4'-P energy: -19.873
bonds (distance) P-C4' energy: -10.116
flat angles C4'-P-C4' energy: -19.226
flat angles P-C4'-P energy: -13.184
tors. eta vs tors. theta energy: -15.308
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: 8, replica: 7
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -185.020994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.020994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.352357 (E_RNA)
where:
Base-Base interactions energy: -127.861
where: short stacking energy: -60.521
Base-Backbone interact. energy: -0.342
local terms energy: -64.149480
where:
bonds (distance) C4'-P energy: -10.112
bonds (distance) P-C4' energy: -18.260
flat angles C4'-P-C4' energy: -16.810
flat angles P-C4'-P energy: -5.793
tors. eta vs tors. theta energy: -13.174
Dist. restrs. and SS energy: 7.331 (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: 2
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -347.569862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.569862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.630932 (E_RNA)
where:
Base-Base interactions energy: -255.602
where: short stacking energy: -97.485
Base-Backbone interact. energy: -0.593
local terms energy: -91.436487
where:
bonds (distance) C4'-P energy: -15.588
bonds (distance) P-C4' energy: -20.293
flat angles C4'-P-C4' energy: -22.521
flat angles P-C4'-P energy: -11.084
tors. eta vs tors. theta energy: -21.951
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: 8
=====================================
Write number: 157
Temperature: 0.964286
Total energy: -332.927935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.927935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.967978 (E_RNA)
where:
Base-Base interactions energy: -246.985
where: short stacking energy: -90.447
Base-Backbone interact. energy: -0.738
local terms energy: -85.244627
where:
bonds (distance) C4'-P energy: -13.320
bonds (distance) P-C4' energy: -20.340
flat angles C4'-P-C4' energy: -16.899
flat angles P-C4'-P energy: -13.394
tors. eta vs tors. theta energy: -21.292
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: 157
Temperature: 1.028571
Total energy: -315.229216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.229216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.249581 (E_RNA)
where:
Base-Base interactions energy: -220.197
where: short stacking energy: -81.831
Base-Backbone interact. energy: -0.614
local terms energy: -94.438564
where:
bonds (distance) C4'-P energy: -18.029
bonds (distance) P-C4' energy: -20.454
flat angles C4'-P-C4' energy: -20.014
flat angles P-C4'-P energy: -12.469
tors. eta vs tors. theta energy: -23.473
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: 157
Temperature: 1.092857
Total energy: -301.047819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.047819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.332409 (E_RNA)
where:
Base-Base interactions energy: -217.072
where: short stacking energy: -82.900
Base-Backbone interact. energy: -0.524
local terms energy: -83.736111
where:
bonds (distance) C4'-P energy: -13.088
bonds (distance) P-C4' energy: -20.854
flat angles C4'-P-C4' energy: -14.193
flat angles P-C4'-P energy: -10.513
tors. eta vs tors. theta energy: -25.089
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: 5, replica: 1
=====================================
Write number: 157
Temperature: 1.157143
Total energy: -300.216379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.216379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.255551 (E_RNA)
where:
Base-Base interactions energy: -204.786
where: short stacking energy: -75.152
Base-Backbone interact. energy: 0.274
local terms energy: -95.743489
where:
bonds (distance) C4'-P energy: -13.235
bonds (distance) P-C4' energy: -21.715
flat angles C4'-P-C4' energy: -21.901
flat angles P-C4'-P energy: -15.324
tors. eta vs tors. theta energy: -23.569
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 157
Temperature: 1.221429
Total energy: -250.260988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.260988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.766236 (E_RNA)
where:
Base-Base interactions energy: -186.965
where: short stacking energy: -69.872
Base-Backbone interact. energy: 0.929
local terms energy: -64.730827
where:
bonds (distance) C4'-P energy: -13.918
bonds (distance) P-C4' energy: -16.672
flat angles C4'-P-C4' energy: -16.937
flat angles P-C4'-P energy: -7.432
tors. eta vs tors. theta energy: -9.772
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 157
Temperature: 1.285714
Total energy: -283.713912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.713912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.836917 (E_RNA)
where:
Base-Base interactions energy: -199.051
where: short stacking energy: -86.746
Base-Backbone interact. energy: 1.906
local terms energy: -86.691917
where:
bonds (distance) C4'-P energy: -16.304
bonds (distance) P-C4' energy: -20.192
flat angles C4'-P-C4' energy: -19.393
flat angles P-C4'-P energy: -10.520
tors. eta vs tors. theta energy: -20.284
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -204.172502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.172502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.583263 (E_RNA)
where:
Base-Base interactions energy: -143.883
where: short stacking energy: -52.557
Base-Backbone interact. energy: -1.141
local terms energy: -65.559383
where:
bonds (distance) C4'-P energy: -13.244
bonds (distance) P-C4' energy: -17.896
flat angles C4'-P-C4' energy: -17.629
flat angles P-C4'-P energy: -8.225
tors. eta vs tors. theta energy: -8.565
Dist. restrs. and SS energy: 6.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -337.970144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.970144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.277334 (E_RNA)
where:
Base-Base interactions energy: -238.483
where: short stacking energy: -97.883
Base-Backbone interact. energy: 2.146
local terms energy: -101.940419
where:
bonds (distance) C4'-P energy: -19.708
bonds (distance) P-C4' energy: -21.542
flat angles C4'-P-C4' energy: -20.730
flat angles P-C4'-P energy: -12.433
tors. eta vs tors. theta energy: -27.527
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 158
Temperature: 0.964286
Total energy: -335.704968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.704968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.890528 (E_RNA)
where:
Base-Base interactions energy: -241.410
where: short stacking energy: -89.924
Base-Backbone interact. energy: 1.900
local terms energy: -96.381075
where:
bonds (distance) C4'-P energy: -21.396
bonds (distance) P-C4' energy: -17.133
flat angles C4'-P-C4' energy: -19.083
flat angles P-C4'-P energy: -15.632
tors. eta vs tors. theta energy: -23.136
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 158
Temperature: 1.028571
Total energy: -310.962780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.962780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.364236 (E_RNA)
where:
Base-Base interactions energy: -215.281
where: short stacking energy: -84.852
Base-Backbone interact. energy: -1.685
local terms energy: -94.398038
where:
bonds (distance) C4'-P energy: -17.154
bonds (distance) P-C4' energy: -19.875
flat angles C4'-P-C4' energy: -22.437
flat angles P-C4'-P energy: -9.849
tors. eta vs tors. theta energy: -25.083
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: 4, replica: 3
=====================================
Write number: 158
Temperature: 1.092857
Total energy: -303.246641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.246641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.308840 (E_RNA)
where:
Base-Base interactions energy: -213.728
where: short stacking energy: -80.148
Base-Backbone interact. energy: -1.138
local terms energy: -88.443326
where:
bonds (distance) C4'-P energy: -18.380
bonds (distance) P-C4' energy: -17.255
flat angles C4'-P-C4' energy: -20.731
flat angles P-C4'-P energy: -8.282
tors. eta vs tors. theta energy: -23.795
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 158
Temperature: 1.157143
Total energy: -269.279164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.279164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.301875 (E_RNA)
where:
Base-Base interactions energy: -194.144
where: short stacking energy: -75.946
Base-Backbone interact. energy: -0.483
local terms energy: -74.674911
where:
bonds (distance) C4'-P energy: -18.536
bonds (distance) P-C4' energy: -14.870
flat angles C4'-P-C4' energy: -17.905
flat angles P-C4'-P energy: -8.107
tors. eta vs tors. theta energy: -15.256
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 158
Temperature: 1.221429
Total energy: -285.279198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.279198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.433943 (E_RNA)
where:
Base-Base interactions energy: -208.206
where: short stacking energy: -84.576
Base-Backbone interact. energy: -0.938
local terms energy: -76.289934
where:
bonds (distance) C4'-P energy: -16.843
bonds (distance) P-C4' energy: -19.236
flat angles C4'-P-C4' energy: -9.964
flat angles P-C4'-P energy: -8.909
tors. eta vs tors. theta energy: -21.337
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 158
Temperature: 1.285714
Total energy: -259.119364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.119364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.423588 (E_RNA)
where:
Base-Base interactions energy: -185.857
where: short stacking energy: -75.900
Base-Backbone interact. energy: 1.351
local terms energy: -74.917272
where:
bonds (distance) C4'-P energy: -16.219
bonds (distance) P-C4' energy: -16.335
flat angles C4'-P-C4' energy: -16.685
flat angles P-C4'-P energy: -7.720
tors. eta vs tors. theta energy: -17.959
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: 7
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -194.283385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.283385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.804528 (E_RNA)
where:
Base-Base interactions energy: -131.248
where: short stacking energy: -49.790
Base-Backbone interact. energy: 0.958
local terms energy: -66.514714
where:
bonds (distance) C4'-P energy: -9.333
bonds (distance) P-C4' energy: -18.900
flat angles C4'-P-C4' energy: -16.013
flat angles P-C4'-P energy: -10.948
tors. eta vs tors. theta energy: -11.322
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: 1, replica: 2
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -329.509807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.509807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.572056 (E_RNA)
where:
Base-Base interactions energy: -237.348
where: short stacking energy: -90.845
Base-Backbone interact. energy: -0.258
local terms energy: -91.965812
where:
bonds (distance) C4'-P energy: -18.652
bonds (distance) P-C4' energy: -19.765
flat angles C4'-P-C4' energy: -17.676
flat angles P-C4'-P energy: -14.101
tors. eta vs tors. theta energy: -21.771
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 159
Temperature: 0.964286
Total energy: -336.620403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.620403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.674102 (E_RNA)
where:
Base-Base interactions energy: -243.935
where: short stacking energy: -92.733
Base-Backbone interact. energy: -0.295
local terms energy: -92.443355
where:
bonds (distance) C4'-P energy: -16.962
bonds (distance) P-C4' energy: -17.290
flat angles C4'-P-C4' energy: -20.300
flat angles P-C4'-P energy: -13.472
tors. eta vs tors. theta energy: -24.419
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 159
Temperature: 1.028571
Total energy: -319.940272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.940272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.963285 (E_RNA)
where:
Base-Base interactions energy: -226.320
where: short stacking energy: -92.246
Base-Backbone interact. energy: 0.455
local terms energy: -94.098052
where:
bonds (distance) C4'-P energy: -17.605
bonds (distance) P-C4' energy: -16.820
flat angles C4'-P-C4' energy: -18.683
flat angles P-C4'-P energy: -15.782
tors. eta vs tors. theta energy: -25.208
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: 4
=====================================
Write number: 159
Temperature: 1.092857
Total energy: -275.768983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.768983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.884974 (E_RNA)
where:
Base-Base interactions energy: -200.612
where: short stacking energy: -80.631
Base-Backbone interact. energy: 1.816
local terms energy: -77.088920
where:
bonds (distance) C4'-P energy: -9.853
bonds (distance) P-C4' energy: -18.566
flat angles C4'-P-C4' energy: -20.279
flat angles P-C4'-P energy: -13.274
tors. eta vs tors. theta energy: -15.117
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 159
Temperature: 1.157143
Total energy: -300.350573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.350573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.379923 (E_RNA)
where:
Base-Base interactions energy: -210.572
where: short stacking energy: -76.017
Base-Backbone interact. energy: -0.508
local terms energy: -89.300005
where:
bonds (distance) C4'-P energy: -14.186
bonds (distance) P-C4' energy: -18.142
flat angles C4'-P-C4' energy: -14.891
flat angles P-C4'-P energy: -15.466
tors. eta vs tors. theta energy: -26.615
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 159
Temperature: 1.221429
Total energy: -264.384003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.384003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.565890 (E_RNA)
where:
Base-Base interactions energy: -178.538
where: short stacking energy: -71.731
Base-Backbone interact. energy: -0.451
local terms energy: -85.576774
where:
bonds (distance) C4'-P energy: -21.868
bonds (distance) P-C4' energy: -14.697
flat angles C4'-P-C4' energy: -19.906
flat angles P-C4'-P energy: -15.118
tors. eta vs tors. theta energy: -13.989
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: 1
=====================================
Write number: 159
Temperature: 1.285714
Total energy: -272.208705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.208705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.520565 (E_RNA)
where:
Base-Base interactions energy: -196.130
where: short stacking energy: -70.476
Base-Backbone interact. energy: 0.601
local terms energy: -76.991595
where:
bonds (distance) C4'-P energy: -17.209
bonds (distance) P-C4' energy: -13.219
flat angles C4'-P-C4' energy: -19.833
flat angles P-C4'-P energy: -10.430
tors. eta vs tors. theta energy: -16.301
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: 8, replica: 7
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -209.723939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.723939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.092136 (E_RNA)
where:
Base-Base interactions energy: -149.698
where: short stacking energy: -69.749
Base-Backbone interact. energy: -0.416
local terms energy: -68.978097
where:
bonds (distance) C4'-P energy: -21.265
bonds (distance) P-C4' energy: -8.236
flat angles C4'-P-C4' energy: -20.111
flat angles P-C4'-P energy: -10.072
tors. eta vs tors. theta energy: -9.294
Dist. restrs. and SS energy: 9.368 (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: 160
Temperature: 0.900000
Total energy: -335.880958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.880958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.084034 (E_RNA)
where:
Base-Base interactions energy: -239.536
where: short stacking energy: -96.504
Base-Backbone interact. energy: -0.099
local terms energy: -96.449091
where:
bonds (distance) C4'-P energy: -18.713
bonds (distance) P-C4' energy: -18.243
flat angles C4'-P-C4' energy: -20.502
flat angles P-C4'-P energy: -15.062
tors. eta vs tors. theta energy: -23.930
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: 2
=====================================
Write number: 160
Temperature: 0.964286
Total energy: -329.025472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.025472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.102339 (E_RNA)
where:
Base-Base interactions energy: -228.613
where: short stacking energy: -87.377
Base-Backbone interact. energy: -0.469
local terms energy: -100.020282
where:
bonds (distance) C4'-P energy: -19.960
bonds (distance) P-C4' energy: -23.100
flat angles C4'-P-C4' energy: -21.013
flat angles P-C4'-P energy: -13.208
tors. eta vs tors. theta energy: -22.739
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 160
Temperature: 1.028571
Total energy: -290.512047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.512047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.545061 (E_RNA)
where:
Base-Base interactions energy: -207.021
where: short stacking energy: -76.636
Base-Backbone interact. energy: 0.423
local terms energy: -83.947732
where:
bonds (distance) C4'-P energy: -13.515
bonds (distance) P-C4' energy: -18.735
flat angles C4'-P-C4' energy: -16.017
flat angles P-C4'-P energy: -16.727
tors. eta vs tors. theta energy: -18.954
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: 5
=====================================
Write number: 160
Temperature: 1.092857
Total energy: -312.240837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.240837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.784540 (E_RNA)
where:
Base-Base interactions energy: -222.248
where: short stacking energy: -88.457
Base-Backbone interact. energy: -1.018
local terms energy: -89.518819
where:
bonds (distance) C4'-P energy: -13.688
bonds (distance) P-C4' energy: -21.112
flat angles C4'-P-C4' energy: -21.275
flat angles P-C4'-P energy: -11.792
tors. eta vs tors. theta energy: -21.651
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: 5, replica: 3
=====================================
Write number: 160
Temperature: 1.157143
Total energy: -312.612400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.612400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.812553 (E_RNA)
where:
Base-Base interactions energy: -215.983
where: short stacking energy: -94.710
Base-Backbone interact. energy: -0.380
local terms energy: -96.449821
where:
bonds (distance) C4'-P energy: -21.520
bonds (distance) P-C4' energy: -19.854
flat angles C4'-P-C4' energy: -16.235
flat angles P-C4'-P energy: -15.233
tors. eta vs tors. theta energy: -23.607
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: 6
=====================================
Write number: 160
Temperature: 1.221429
Total energy: -266.825488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.825488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.002729 (E_RNA)
where:
Base-Base interactions energy: -183.642
where: short stacking energy: -74.907
Base-Backbone interact. energy: -0.704
local terms energy: -82.656964
where:
bonds (distance) C4'-P energy: -14.024
bonds (distance) P-C4' energy: -16.563
flat angles C4'-P-C4' energy: -19.527
flat angles P-C4'-P energy: -12.476
tors. eta vs tors. theta energy: -20.068
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 160
Temperature: 1.285714
Total energy: -270.704918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.704918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.794961 (E_RNA)
where:
Base-Base interactions energy: -189.821
where: short stacking energy: -71.761
Base-Backbone interact. energy: 0.165
local terms energy: -81.138877
where:
bonds (distance) C4'-P energy: -18.114
bonds (distance) P-C4' energy: -17.654
flat angles C4'-P-C4' energy: -18.916
flat angles P-C4'-P energy: -11.520
tors. eta vs tors. theta energy: -14.935
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: 7
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -206.061468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.061468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.737028 (E_RNA)
where:
Base-Base interactions energy: -146.399
where: short stacking energy: -49.283
Base-Backbone interact. energy: -0.605
local terms energy: -60.732321
where:
bonds (distance) C4'-P energy: -15.264
bonds (distance) P-C4' energy: -16.882
flat angles C4'-P-C4' energy: -9.973
flat angles P-C4'-P energy: -11.310
tors. eta vs tors. theta energy: -7.303
Dist. restrs. and SS energy: 1.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -339.054887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.054887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.064119 (E_RNA)
where:
Base-Base interactions energy: -241.585
where: short stacking energy: -94.651
Base-Backbone interact. energy: -0.083
local terms energy: -97.395872
where:
bonds (distance) C4'-P energy: -16.718
bonds (distance) P-C4' energy: -20.414
flat angles C4'-P-C4' energy: -21.149
flat angles P-C4'-P energy: -15.161
tors. eta vs tors. theta energy: -23.954
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: 4
=====================================
Write number: 161
Temperature: 0.964286
Total energy: -297.526456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.526456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.712069 (E_RNA)
where:
Base-Base interactions energy: -207.016
where: short stacking energy: -76.578
Base-Backbone interact. energy: -0.558
local terms energy: -90.138084
where:
bonds (distance) C4'-P energy: -19.264
bonds (distance) P-C4' energy: -18.465
flat angles C4'-P-C4' energy: -19.854
flat angles P-C4'-P energy: -14.403
tors. eta vs tors. theta energy: -18.152
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 161
Temperature: 1.028571
Total energy: -325.023835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.023835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.073837 (E_RNA)
where:
Base-Base interactions energy: -229.797
where: short stacking energy: -93.148
Base-Backbone interact. energy: -1.000
local terms energy: -94.276958
where:
bonds (distance) C4'-P energy: -19.583
bonds (distance) P-C4' energy: -18.138
flat angles C4'-P-C4' energy: -18.895
flat angles P-C4'-P energy: -13.294
tors. eta vs tors. theta energy: -24.368
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: 3
=====================================
Write number: 161
Temperature: 1.092857
Total energy: -305.148371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.148371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.255775 (E_RNA)
where:
Base-Base interactions energy: -217.430
where: short stacking energy: -86.846
Base-Backbone interact. energy: -0.763
local terms energy: -87.063229
where:
bonds (distance) C4'-P energy: -15.740
bonds (distance) P-C4' energy: -15.295
flat angles C4'-P-C4' energy: -17.325
flat angles P-C4'-P energy: -15.928
tors. eta vs tors. theta energy: -22.776
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: 5
=====================================
Write number: 161
Temperature: 1.157143
Total energy: -314.277472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.277472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.361500 (E_RNA)
where:
Base-Base interactions energy: -226.779
where: short stacking energy: -86.956
Base-Backbone interact. energy: -0.351
local terms energy: -87.231495
where:
bonds (distance) C4'-P energy: -18.118
bonds (distance) P-C4' energy: -17.547
flat angles C4'-P-C4' energy: -15.547
flat angles P-C4'-P energy: -10.878
tors. eta vs tors. theta energy: -25.141
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: 1
=====================================
Write number: 161
Temperature: 1.221429
Total energy: -280.964141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.964141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.275831 (E_RNA)
where:
Base-Base interactions energy: -200.274
where: short stacking energy: -75.383
Base-Backbone interact. energy: 0.072
local terms energy: -81.073612
where:
bonds (distance) C4'-P energy: -18.844
bonds (distance) P-C4' energy: -18.725
flat angles C4'-P-C4' energy: -14.864
flat angles P-C4'-P energy: -10.981
tors. eta vs tors. theta energy: -17.659
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 161
Temperature: 1.285714
Total energy: -249.933016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.933016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.579344 (E_RNA)
where:
Base-Base interactions energy: -169.706
where: short stacking energy: -70.912
Base-Backbone interact. energy: 0.264
local terms energy: -81.136832
where:
bonds (distance) C4'-P energy: -17.865
bonds (distance) P-C4' energy: -16.888
flat angles C4'-P-C4' energy: -21.177
flat angles P-C4'-P energy: -7.777
tors. eta vs tors. theta energy: -17.430
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: 7
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -203.837904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.837904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.205125 (E_RNA)
where:
Base-Base interactions energy: -146.017
where: short stacking energy: -63.789
Base-Backbone interact. energy: -0.205
local terms energy: -63.982562
where:
bonds (distance) C4'-P energy: -13.290
bonds (distance) P-C4' energy: -15.105
flat angles C4'-P-C4' energy: -13.891
flat angles P-C4'-P energy: -10.117
tors. eta vs tors. theta energy: -11.580
Dist. restrs. and SS energy: 6.367 (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: 8
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -341.227524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.227524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.448791 (E_RNA)
where:
Base-Base interactions energy: -248.435
where: short stacking energy: -107.690
Base-Backbone interact. energy: -0.381
local terms energy: -92.633001
where:
bonds (distance) C4'-P energy: -12.641
bonds (distance) P-C4' energy: -16.506
flat angles C4'-P-C4' energy: -22.509
flat angles P-C4'-P energy: -18.115
tors. eta vs tors. theta energy: -22.863
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: 4
=====================================
Write number: 162
Temperature: 0.964286
Total energy: -301.620287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.620287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.739629 (E_RNA)
where:
Base-Base interactions energy: -209.287
where: short stacking energy: -85.023
Base-Backbone interact. energy: 0.252
local terms energy: -92.704703
where:
bonds (distance) C4'-P energy: -19.649
bonds (distance) P-C4' energy: -20.201
flat angles C4'-P-C4' energy: -20.132
flat angles P-C4'-P energy: -13.133
tors. eta vs tors. theta energy: -19.589
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: 2
=====================================
Write number: 162
Temperature: 1.028571
Total energy: -324.835697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.835697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.907134 (E_RNA)
where:
Base-Base interactions energy: -240.539
where: short stacking energy: -93.961
Base-Backbone interact. energy: -0.457
local terms energy: -83.910504
where:
bonds (distance) C4'-P energy: -11.837
bonds (distance) P-C4' energy: -17.875
flat angles C4'-P-C4' energy: -20.194
flat angles P-C4'-P energy: -11.290
tors. eta vs tors. theta energy: -22.714
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: 3
=====================================
Write number: 162
Temperature: 1.092857
Total energy: -324.101207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.101207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.304725 (E_RNA)
where:
Base-Base interactions energy: -228.655
where: short stacking energy: -101.089
Base-Backbone interact. energy: -0.326
local terms energy: -95.323809
where:
bonds (distance) C4'-P energy: -15.278
bonds (distance) P-C4' energy: -14.787
flat angles C4'-P-C4' energy: -21.624
flat angles P-C4'-P energy: -18.107
tors. eta vs tors. theta energy: -25.529
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 162
Temperature: 1.157143
Total energy: -300.590609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.590609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.788325 (E_RNA)
where:
Base-Base interactions energy: -214.878
where: short stacking energy: -89.027
Base-Backbone interact. energy: -0.612
local terms energy: -85.298251
where:
bonds (distance) C4'-P energy: -17.256
bonds (distance) P-C4' energy: -15.571
flat angles C4'-P-C4' energy: -21.142
flat angles P-C4'-P energy: -9.684
tors. eta vs tors. theta energy: -21.644
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: 1
=====================================
Write number: 162
Temperature: 1.221429
Total energy: -267.268027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.268027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.327909 (E_RNA)
where:
Base-Base interactions energy: -193.015
where: short stacking energy: -73.158
Base-Backbone interact. energy: -0.431
local terms energy: -73.881416
where:
bonds (distance) C4'-P energy: -7.117
bonds (distance) P-C4' energy: -17.825
flat angles C4'-P-C4' energy: -20.954
flat angles P-C4'-P energy: -11.950
tors. eta vs tors. theta energy: -16.036
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: 7
=====================================
Write number: 162
Temperature: 1.285714
Total energy: -235.970100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.970100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.338381 (E_RNA)
where:
Base-Base interactions energy: -164.146
where: short stacking energy: -65.228
Base-Backbone interact. energy: -1.375
local terms energy: -71.818244
where:
bonds (distance) C4'-P energy: -11.082
bonds (distance) P-C4' energy: -16.494
flat angles C4'-P-C4' energy: -14.752
flat angles P-C4'-P energy: -8.675
tors. eta vs tors. theta energy: -20.815
Dist. restrs. and SS energy: 1.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -241.096154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.096154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.394910 (E_RNA)
where:
Base-Base interactions energy: -165.215
where: short stacking energy: -57.126
Base-Backbone interact. energy: 3.721
local terms energy: -79.901178
where:
bonds (distance) C4'-P energy: -23.736
bonds (distance) P-C4' energy: -18.058
flat angles C4'-P-C4' energy: -17.816
flat angles P-C4'-P energy: -6.487
tors. eta vs tors. theta energy: -13.804
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -339.037114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.037114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.076518 (E_RNA)
where:
Base-Base interactions energy: -237.311
where: short stacking energy: -94.936
Base-Backbone interact. energy: -1.267
local terms energy: -100.498251
where:
bonds (distance) C4'-P energy: -19.074
bonds (distance) P-C4' energy: -23.644
flat angles C4'-P-C4' energy: -20.278
flat angles P-C4'-P energy: -13.337
tors. eta vs tors. theta energy: -24.165
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 163
Temperature: 0.964286
Total energy: -332.848384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.848384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.038585 (E_RNA)
where:
Base-Base interactions energy: -240.075
where: short stacking energy: -94.550
Base-Backbone interact. energy: -1.335
local terms energy: -91.628811
where:
bonds (distance) C4'-P energy: -16.993
bonds (distance) P-C4' energy: -22.532
flat angles C4'-P-C4' energy: -17.811
flat angles P-C4'-P energy: -14.200
tors. eta vs tors. theta energy: -20.094
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: 4
=====================================
Write number: 163
Temperature: 1.028571
Total energy: -291.795866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.795866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.875481 (E_RNA)
where:
Base-Base interactions energy: -208.025
where: short stacking energy: -84.100
Base-Backbone interact. energy: 0.403
local terms energy: -84.253232
where:
bonds (distance) C4'-P energy: -15.398
bonds (distance) P-C4' energy: -18.822
flat angles C4'-P-C4' energy: -18.885
flat angles P-C4'-P energy: -10.819
tors. eta vs tors. theta energy: -20.330
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: 5
=====================================
Write number: 163
Temperature: 1.092857
Total energy: -319.234083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.234083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.323356 (E_RNA)
where:
Base-Base interactions energy: -233.589
where: short stacking energy: -92.994
Base-Backbone interact. energy: 0.733
local terms energy: -86.466522
where:
bonds (distance) C4'-P energy: -14.461
bonds (distance) P-C4' energy: -15.864
flat angles C4'-P-C4' energy: -20.639
flat angles P-C4'-P energy: -9.849
tors. eta vs tors. theta energy: -25.653
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 163
Temperature: 1.157143
Total energy: -309.387219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.387219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.596411 (E_RNA)
where:
Base-Base interactions energy: -219.183
where: short stacking energy: -86.627
Base-Backbone interact. energy: 0.286
local terms energy: -90.698931
where:
bonds (distance) C4'-P energy: -18.432
bonds (distance) P-C4' energy: -17.491
flat angles C4'-P-C4' energy: -21.406
flat angles P-C4'-P energy: -10.650
tors. eta vs tors. theta energy: -22.720
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: 1
=====================================
Write number: 163
Temperature: 1.221429
Total energy: -284.518507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.518507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.666725 (E_RNA)
where:
Base-Base interactions energy: -207.600
where: short stacking energy: -85.570
Base-Backbone interact. energy: 3.862
local terms energy: -80.928966
where:
bonds (distance) C4'-P energy: -12.278
bonds (distance) P-C4' energy: -15.547
flat angles C4'-P-C4' energy: -15.576
flat angles P-C4'-P energy: -16.603
tors. eta vs tors. theta energy: -20.924
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 163
Temperature: 1.285714
Total energy: -227.056479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.056479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.594182 (E_RNA)
where:
Base-Base interactions energy: -159.407
where: short stacking energy: -52.690
Base-Backbone interact. energy: 0.567
local terms energy: -68.753966
where:
bonds (distance) C4'-P energy: -15.388
bonds (distance) P-C4' energy: -17.791
flat angles C4'-P-C4' energy: -18.534
flat angles P-C4'-P energy: -4.036
tors. eta vs tors. theta energy: -13.005
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -238.608368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.608368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.875009 (E_RNA)
where:
Base-Base interactions energy: -164.314
where: short stacking energy: -68.098
Base-Backbone interact. energy: -0.775
local terms energy: -73.785544
where:
bonds (distance) C4'-P energy: -19.533
bonds (distance) P-C4' energy: -9.866
flat angles C4'-P-C4' energy: -18.425
flat angles P-C4'-P energy: -11.434
tors. eta vs tors. theta energy: -14.528
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -334.427560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.427560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.619656 (E_RNA)
where:
Base-Base interactions energy: -241.324
where: short stacking energy: -99.671
Base-Backbone interact. energy: 1.754
local terms energy: -95.049201
where:
bonds (distance) C4'-P energy: -18.155
bonds (distance) P-C4' energy: -20.753
flat angles C4'-P-C4' energy: -20.250
flat angles P-C4'-P energy: -13.808
tors. eta vs tors. theta energy: -22.084
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: 2
=====================================
Write number: 164
Temperature: 0.964286
Total energy: -335.219236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.219236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.375198 (E_RNA)
where:
Base-Base interactions energy: -236.616
where: short stacking energy: -102.014
Base-Backbone interact. energy: -0.307
local terms energy: -98.452023
where:
bonds (distance) C4'-P energy: -16.057
bonds (distance) P-C4' energy: -20.026
flat angles C4'-P-C4' energy: -19.840
flat angles P-C4'-P energy: -16.781
tors. eta vs tors. theta energy: -25.748
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 164
Temperature: 1.028571
Total energy: -299.302176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.302176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.383523 (E_RNA)
where:
Base-Base interactions energy: -208.961
where: short stacking energy: -87.083
Base-Backbone interact. energy: 0.973
local terms energy: -91.395359
where:
bonds (distance) C4'-P energy: -16.382
bonds (distance) P-C4' energy: -23.522
flat angles C4'-P-C4' energy: -20.816
flat angles P-C4'-P energy: -11.669
tors. eta vs tors. theta energy: -19.006
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: 164
Temperature: 1.092857
Total energy: -306.028351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.028351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.366566 (E_RNA)
where:
Base-Base interactions energy: -220.595
where: short stacking energy: -89.602
Base-Backbone interact. energy: -0.426
local terms energy: -85.344900
where:
bonds (distance) C4'-P energy: -10.538
bonds (distance) P-C4' energy: -16.488
flat angles C4'-P-C4' energy: -18.706
flat angles P-C4'-P energy: -13.966
tors. eta vs tors. theta energy: -25.647
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 164
Temperature: 1.157143
Total energy: -282.252602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.252602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.525864 (E_RNA)
where:
Base-Base interactions energy: -206.592
where: short stacking energy: -78.920
Base-Backbone interact. energy: 0.560
local terms energy: -76.493589
where:
bonds (distance) C4'-P energy: -16.342
bonds (distance) P-C4' energy: -16.224
flat angles C4'-P-C4' energy: -18.030
flat angles P-C4'-P energy: -9.617
tors. eta vs tors. theta energy: -16.280
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 164
Temperature: 1.221429
Total energy: -299.349489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.349489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.412944 (E_RNA)
where:
Base-Base interactions energy: -215.238
where: short stacking energy: -84.282
Base-Backbone interact. energy: 2.163
local terms energy: -86.337270
where:
bonds (distance) C4'-P energy: -6.701
bonds (distance) P-C4' energy: -16.279
flat angles C4'-P-C4' energy: -22.887
flat angles P-C4'-P energy: -16.473
tors. eta vs tors. theta energy: -23.998
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 164
Temperature: 1.285714
Total energy: -256.215388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.215388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.640685 (E_RNA)
where:
Base-Base interactions energy: -182.611
where: short stacking energy: -71.503
Base-Backbone interact. energy: -0.627
local terms energy: -73.402425
where:
bonds (distance) C4'-P energy: -14.194
bonds (distance) P-C4' energy: -17.183
flat angles C4'-P-C4' energy: -15.186
flat angles P-C4'-P energy: -13.452
tors. eta vs tors. theta energy: -13.387
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -225.786110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.786110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.739708 (E_RNA)
where:
Base-Base interactions energy: -161.321
where: short stacking energy: -63.641
Base-Backbone interact. energy: -0.904
local terms energy: -64.514885
where:
bonds (distance) C4'-P energy: -13.435
bonds (distance) P-C4' energy: -15.099
flat angles C4'-P-C4' energy: -19.609
flat angles P-C4'-P energy: -6.133
tors. eta vs tors. theta energy: -10.239
Dist. restrs. and SS energy: 0.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -333.060659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.060659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.133671 (E_RNA)
where:
Base-Base interactions energy: -236.378
where: short stacking energy: -94.293
Base-Backbone interact. energy: -1.396
local terms energy: -95.359572
where:
bonds (distance) C4'-P energy: -19.601
bonds (distance) P-C4' energy: -19.661
flat angles C4'-P-C4' energy: -20.777
flat angles P-C4'-P energy: -12.617
tors. eta vs tors. theta energy: -22.704
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: 165
Temperature: 0.964286
Total energy: -298.164961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.164961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.212536 (E_RNA)
where:
Base-Base interactions energy: -204.689
where: short stacking energy: -82.005
Base-Backbone interact. energy: 1.530
local terms energy: -95.053527
where:
bonds (distance) C4'-P energy: -17.954
bonds (distance) P-C4' energy: -20.974
flat angles C4'-P-C4' energy: -20.335
flat angles P-C4'-P energy: -14.533
tors. eta vs tors. theta energy: -21.258
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: 165
Temperature: 1.028571
Total energy: -332.908190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.908190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.961763 (E_RNA)
where:
Base-Base interactions energy: -239.249
where: short stacking energy: -98.521
Base-Backbone interact. energy: -1.334
local terms energy: -92.378729
where:
bonds (distance) C4'-P energy: -14.367
bonds (distance) P-C4' energy: -17.993
flat angles C4'-P-C4' energy: -20.451
flat angles P-C4'-P energy: -13.491
tors. eta vs tors. theta energy: -26.077
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: 5
=====================================
Write number: 165
Temperature: 1.092857
Total energy: -309.276853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.276853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.304755 (E_RNA)
where:
Base-Base interactions energy: -214.751
where: short stacking energy: -82.167
Base-Backbone interact. energy: -0.683
local terms energy: -93.871485
where:
bonds (distance) C4'-P energy: -19.140
bonds (distance) P-C4' energy: -20.006
flat angles C4'-P-C4' energy: -19.626
flat angles P-C4'-P energy: -13.673
tors. eta vs tors. theta energy: -21.427
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: 1
=====================================
Write number: 165
Temperature: 1.157143
Total energy: -294.804573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.804573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.980893 (E_RNA)
where:
Base-Base interactions energy: -207.564
where: short stacking energy: -84.529
Base-Backbone interact. energy: -0.101
local terms energy: -87.315596
where:
bonds (distance) C4'-P energy: -17.655
bonds (distance) P-C4' energy: -21.292
flat angles C4'-P-C4' energy: -21.598
flat angles P-C4'-P energy: -6.913
tors. eta vs tors. theta energy: -19.858
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: 6
=====================================
Write number: 165
Temperature: 1.221429
Total energy: -266.544810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.544810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.707176 (E_RNA)
where:
Base-Base interactions energy: -192.069
where: short stacking energy: -78.167
Base-Backbone interact. energy: -0.200
local terms energy: -74.437831
where:
bonds (distance) C4'-P energy: -10.390
bonds (distance) P-C4' energy: -16.062
flat angles C4'-P-C4' energy: -13.475
flat angles P-C4'-P energy: -12.736
tors. eta vs tors. theta energy: -21.775
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: 7, replica: 3
=====================================
Write number: 165
Temperature: 1.285714
Total energy: -282.406055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.406055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.695763 (E_RNA)
where:
Base-Base interactions energy: -199.000
where: short stacking energy: -73.641
Base-Backbone interact. energy: -1.372
local terms energy: -82.324411
where:
bonds (distance) C4'-P energy: -15.963
bonds (distance) P-C4' energy: -18.720
flat angles C4'-P-C4' energy: -16.787
flat angles P-C4'-P energy: -16.563
tors. eta vs tors. theta energy: -14.292
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: 7
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -189.921459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.921459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.095842 (E_RNA)
where:
Base-Base interactions energy: -123.417
where: short stacking energy: -48.886
Base-Backbone interact. energy: 0.890
local terms energy: -70.568414
where:
bonds (distance) C4'-P energy: -16.763
bonds (distance) P-C4' energy: -15.169
flat angles C4'-P-C4' energy: -17.113
flat angles P-C4'-P energy: -12.799
tors. eta vs tors. theta energy: -8.723
Dist. restrs. and SS energy: 3.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -337.713410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.713410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.860864 (E_RNA)
where:
Base-Base interactions energy: -234.779
where: short stacking energy: -94.823
Base-Backbone interact. energy: -0.226
local terms energy: -102.855888
where:
bonds (distance) C4'-P energy: -20.359
bonds (distance) P-C4' energy: -21.665
flat angles C4'-P-C4' energy: -23.715
flat angles P-C4'-P energy: -14.791
tors. eta vs tors. theta energy: -22.326
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: 2, replica: 4
=====================================
Write number: 166
Temperature: 0.964286
Total energy: -299.447713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.447713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.512307 (E_RNA)
where:
Base-Base interactions energy: -215.278
where: short stacking energy: -80.774
Base-Backbone interact. energy: 1.976
local terms energy: -86.209851
where:
bonds (distance) C4'-P energy: -16.512
bonds (distance) P-C4' energy: -17.934
flat angles C4'-P-C4' energy: -22.568
flat angles P-C4'-P energy: -12.783
tors. eta vs tors. theta energy: -16.412
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 166
Temperature: 1.028571
Total energy: -320.199347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.199347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.199347 (E_RNA)
where:
Base-Base interactions energy: -234.790
where: short stacking energy: -96.917
Base-Backbone interact. energy: -0.959
local terms energy: -84.450038
where:
bonds (distance) C4'-P energy: -13.670
bonds (distance) P-C4' energy: -15.567
flat angles C4'-P-C4' energy: -17.720
flat angles P-C4'-P energy: -12.210
tors. eta vs tors. theta energy: -25.283
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 166
Temperature: 1.092857
Total energy: -306.950228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.950228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.058940 (E_RNA)
where:
Base-Base interactions energy: -217.066
where: short stacking energy: -73.665
Base-Backbone interact. energy: -0.630
local terms energy: -89.362607
where:
bonds (distance) C4'-P energy: -11.798
bonds (distance) P-C4' energy: -21.801
flat angles C4'-P-C4' energy: -19.767
flat angles P-C4'-P energy: -16.060
tors. eta vs tors. theta energy: -19.936
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 166
Temperature: 1.157143
Total energy: -283.942658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.942658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.289776 (E_RNA)
where:
Base-Base interactions energy: -205.314
where: short stacking energy: -88.541
Base-Backbone interact. energy: -1.045
local terms energy: -77.930802
where:
bonds (distance) C4'-P energy: -15.266
bonds (distance) P-C4' energy: -15.685
flat angles C4'-P-C4' energy: -18.175
flat angles P-C4'-P energy: -6.281
tors. eta vs tors. theta energy: -22.524
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: 6
=====================================
Write number: 166
Temperature: 1.221429
Total energy: -266.662439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.662439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.906313 (E_RNA)
where:
Base-Base interactions energy: -184.076
where: short stacking energy: -67.314
Base-Backbone interact. energy: -0.121
local terms energy: -82.708682
where:
bonds (distance) C4'-P energy: -12.638
bonds (distance) P-C4' energy: -19.866
flat angles C4'-P-C4' energy: -19.290
flat angles P-C4'-P energy: -10.193
tors. eta vs tors. theta energy: -20.722
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 166
Temperature: 1.285714
Total energy: -269.758635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.758635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.081044 (E_RNA)
where:
Base-Base interactions energy: -195.765
where: short stacking energy: -69.124
Base-Backbone interact. energy: 1.470
local terms energy: -75.785151
where:
bonds (distance) C4'-P energy: -16.112
bonds (distance) P-C4' energy: -19.504
flat angles C4'-P-C4' energy: -15.918
flat angles P-C4'-P energy: -9.791
tors. eta vs tors. theta energy: -14.461
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: 7
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -194.775580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.775580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.893200 (E_RNA)
where:
Base-Base interactions energy: -139.087
where: short stacking energy: -55.597
Base-Backbone interact. energy: 0.586
local terms energy: -63.391907
where:
bonds (distance) C4'-P energy: -18.264
bonds (distance) P-C4' energy: -18.885
flat angles C4'-P-C4' energy: -16.523
flat angles P-C4'-P energy: -3.377
tors. eta vs tors. theta energy: -6.344
Dist. restrs. and SS energy: 7.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -332.894379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.894379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.036310 (E_RNA)
where:
Base-Base interactions energy: -240.836
where: short stacking energy: -99.390
Base-Backbone interact. energy: -1.072
local terms energy: -91.128719
where:
bonds (distance) C4'-P energy: -15.349
bonds (distance) P-C4' energy: -18.942
flat angles C4'-P-C4' energy: -21.082
flat angles P-C4'-P energy: -12.937
tors. eta vs tors. theta energy: -22.819
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: 2
=====================================
Write number: 167
Temperature: 0.964286
Total energy: -323.000760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.000760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.173256 (E_RNA)
where:
Base-Base interactions energy: -230.493
where: short stacking energy: -95.582
Base-Backbone interact. energy: -1.150
local terms energy: -91.529918
where:
bonds (distance) C4'-P energy: -18.813
bonds (distance) P-C4' energy: -20.069
flat angles C4'-P-C4' energy: -18.408
flat angles P-C4'-P energy: -13.369
tors. eta vs tors. theta energy: -20.871
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 167
Temperature: 1.028571
Total energy: -284.077055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.077055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.169175 (E_RNA)
where:
Base-Base interactions energy: -193.108
where: short stacking energy: -73.652
Base-Backbone interact. energy: 1.179
local terms energy: -92.240905
where:
bonds (distance) C4'-P energy: -19.290
bonds (distance) P-C4' energy: -21.952
flat angles C4'-P-C4' energy: -20.316
flat angles P-C4'-P energy: -12.936
tors. eta vs tors. theta energy: -17.747
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: 5
=====================================
Write number: 167
Temperature: 1.092857
Total energy: -302.390861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.390861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.471652 (E_RNA)
where:
Base-Base interactions energy: -216.849
where: short stacking energy: -80.228
Base-Backbone interact. energy: -0.747
local terms energy: -84.874932
where:
bonds (distance) C4'-P energy: -18.706
bonds (distance) P-C4' energy: -14.877
flat angles C4'-P-C4' energy: -18.170
flat angles P-C4'-P energy: -10.732
tors. eta vs tors. theta energy: -22.391
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: 167
Temperature: 1.157143
Total energy: -277.761473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.761473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.981734 (E_RNA)
where:
Base-Base interactions energy: -203.000
where: short stacking energy: -80.946
Base-Backbone interact. energy: 1.175
local terms energy: -76.157682
where:
bonds (distance) C4'-P energy: -17.327
bonds (distance) P-C4' energy: -17.488
flat angles C4'-P-C4' energy: -19.257
flat angles P-C4'-P energy: -5.292
tors. eta vs tors. theta energy: -16.794
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 167
Temperature: 1.221429
Total energy: -277.489835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.489835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.515443 (E_RNA)
where:
Base-Base interactions energy: -187.080
where: short stacking energy: -67.987
Base-Backbone interact. energy: -0.541
local terms energy: -89.894782
where:
bonds (distance) C4'-P energy: -15.933
bonds (distance) P-C4' energy: -21.162
flat angles C4'-P-C4' energy: -17.529
flat angles P-C4'-P energy: -13.616
tors. eta vs tors. theta energy: -21.655
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 167
Temperature: 1.285714
Total energy: -279.500072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.500072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.800050 (E_RNA)
where:
Base-Base interactions energy: -201.789
where: short stacking energy: -76.698
Base-Backbone interact. energy: -0.770
local terms energy: -77.241310
where:
bonds (distance) C4'-P energy: -14.432
bonds (distance) P-C4' energy: -14.851
flat angles C4'-P-C4' energy: -17.436
flat angles P-C4'-P energy: -14.504
tors. eta vs tors. theta energy: -16.018
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: 8, replica: 7
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -190.128400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.128400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.408715 (E_RNA)
where:
Base-Base interactions energy: -126.734
where: short stacking energy: -57.919
Base-Backbone interact. energy: -0.334
local terms energy: -67.341107
where:
bonds (distance) C4'-P energy: -11.801
bonds (distance) P-C4' energy: -18.908
flat angles C4'-P-C4' energy: -18.288
flat angles P-C4'-P energy: -11.138
tors. eta vs tors. theta energy: -7.205
Dist. restrs. and SS energy: 4.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -328.007557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.007557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.088807 (E_RNA)
where:
Base-Base interactions energy: -235.143
where: short stacking energy: -95.278
Base-Backbone interact. energy: -0.305
local terms energy: -92.640197
where:
bonds (distance) C4'-P energy: -18.585
bonds (distance) P-C4' energy: -16.494
flat angles C4'-P-C4' energy: -23.458
flat angles P-C4'-P energy: -12.647
tors. eta vs tors. theta energy: -21.456
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: 8
=====================================
Write number: 168
Temperature: 0.964286
Total energy: -340.493014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.493014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.551173 (E_RNA)
where:
Base-Base interactions energy: -240.816
where: short stacking energy: -94.359
Base-Backbone interact. energy: -0.561
local terms energy: -99.174458
where:
bonds (distance) C4'-P energy: -19.990
bonds (distance) P-C4' energy: -20.527
flat angles C4'-P-C4' energy: -19.505
flat angles P-C4'-P energy: -13.063
tors. eta vs tors. theta energy: -26.089
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 168
Temperature: 1.028571
Total energy: -300.282277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.282277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.331928 (E_RNA)
where:
Base-Base interactions energy: -208.005
where: short stacking energy: -85.894
Base-Backbone interact. energy: 0.139
local terms energy: -92.466084
where:
bonds (distance) C4'-P energy: -20.950
bonds (distance) P-C4' energy: -20.945
flat angles C4'-P-C4' energy: -18.667
flat angles P-C4'-P energy: -13.450
tors. eta vs tors. theta energy: -18.454
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: 168
Temperature: 1.092857
Total energy: -302.627639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.627639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.663852 (E_RNA)
where:
Base-Base interactions energy: -219.337
where: short stacking energy: -88.180
Base-Backbone interact. energy: -0.397
local terms energy: -82.929408
where:
bonds (distance) C4'-P energy: -19.524
bonds (distance) P-C4' energy: -17.664
flat angles C4'-P-C4' energy: -15.849
flat angles P-C4'-P energy: -8.654
tors. eta vs tors. theta energy: -21.238
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: 1
=====================================
Write number: 168
Temperature: 1.157143
Total energy: -282.993887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.993887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.376105 (E_RNA)
where:
Base-Base interactions energy: -198.180
where: short stacking energy: -75.540
Base-Backbone interact. energy: 1.396
local terms energy: -86.591925
where:
bonds (distance) C4'-P energy: -17.260
bonds (distance) P-C4' energy: -22.409
flat angles C4'-P-C4' energy: -16.841
flat angles P-C4'-P energy: -13.599
tors. eta vs tors. theta energy: -16.483
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: 6, replica: 6
=====================================
Write number: 168
Temperature: 1.221429
Total energy: -269.572308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.572308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.681912 (E_RNA)
where:
Base-Base interactions energy: -191.079
where: short stacking energy: -77.024
Base-Backbone interact. energy: -0.122
local terms energy: -78.480291
where:
bonds (distance) C4'-P energy: -16.557
bonds (distance) P-C4' energy: -15.306
flat angles C4'-P-C4' energy: -20.677
flat angles P-C4'-P energy: -12.441
tors. eta vs tors. theta energy: -13.499
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 168
Temperature: 1.285714
Total energy: -266.550162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.550162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.762328 (E_RNA)
where:
Base-Base interactions energy: -194.463
where: short stacking energy: -70.401
Base-Backbone interact. energy: 0.081
local terms energy: -72.380050
where:
bonds (distance) C4'-P energy: -11.286
bonds (distance) P-C4' energy: -14.909
flat angles C4'-P-C4' energy: -14.664
flat angles P-C4'-P energy: -13.106
tors. eta vs tors. theta energy: -18.415
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -189.049834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.049834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.292557 (E_RNA)
where:
Base-Base interactions energy: -127.864
where: short stacking energy: -50.431
Base-Backbone interact. energy: -0.222
local terms energy: -67.206786
where:
bonds (distance) C4'-P energy: -14.026
bonds (distance) P-C4' energy: -20.385
flat angles C4'-P-C4' energy: -14.376
flat angles P-C4'-P energy: -12.363
tors. eta vs tors. theta energy: -6.057
Dist. restrs. and SS energy: 6.243 (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: 2
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -334.453337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.453337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.550650 (E_RNA)
where:
Base-Base interactions energy: -233.385
where: short stacking energy: -94.117
Base-Backbone interact. energy: -1.117
local terms energy: -100.048366
where:
bonds (distance) C4'-P energy: -18.220
bonds (distance) P-C4' energy: -20.457
flat angles C4'-P-C4' energy: -23.444
flat angles P-C4'-P energy: -16.819
tors. eta vs tors. theta energy: -21.108
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: 8
=====================================
Write number: 169
Temperature: 0.964286
Total energy: -336.717197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.717197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.838647 (E_RNA)
where:
Base-Base interactions energy: -235.940
where: short stacking energy: -99.997
Base-Backbone interact. energy: -0.462
local terms energy: -100.436832
where:
bonds (distance) C4'-P energy: -17.545
bonds (distance) P-C4' energy: -20.268
flat angles C4'-P-C4' energy: -22.153
flat angles P-C4'-P energy: -15.275
tors. eta vs tors. theta energy: -25.195
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 169
Temperature: 1.028571
Total energy: -304.736211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.736211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.772093 (E_RNA)
where:
Base-Base interactions energy: -211.184
where: short stacking energy: -83.161
Base-Backbone interact. energy: 1.124
local terms energy: -94.712360
where:
bonds (distance) C4'-P energy: -17.169
bonds (distance) P-C4' energy: -21.113
flat angles C4'-P-C4' energy: -20.340
flat angles P-C4'-P energy: -16.083
tors. eta vs tors. theta energy: -20.008
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: 5
=====================================
Write number: 169
Temperature: 1.092857
Total energy: -305.893320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.893320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.925517 (E_RNA)
where:
Base-Base interactions energy: -217.126
where: short stacking energy: -83.611
Base-Backbone interact. energy: -0.237
local terms energy: -88.562912
where:
bonds (distance) C4'-P energy: -18.171
bonds (distance) P-C4' energy: -14.507
flat angles C4'-P-C4' energy: -24.186
flat angles P-C4'-P energy: -12.556
tors. eta vs tors. theta energy: -19.143
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: 169
Temperature: 1.157143
Total energy: -263.814377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.814377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.940209 (E_RNA)
where:
Base-Base interactions energy: -185.480
where: short stacking energy: -75.082
Base-Backbone interact. energy: -0.180
local terms energy: -78.280681
where:
bonds (distance) C4'-P energy: -12.479
bonds (distance) P-C4' energy: -21.032
flat angles C4'-P-C4' energy: -20.295
flat angles P-C4'-P energy: -7.947
tors. eta vs tors. theta energy: -16.528
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: 6, replica: 3
=====================================
Write number: 169
Temperature: 1.221429
Total energy: -293.274723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.274723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.350580 (E_RNA)
where:
Base-Base interactions energy: -214.622
where: short stacking energy: -79.252
Base-Backbone interact. energy: -0.284
local terms energy: -78.444453
where:
bonds (distance) C4'-P energy: -14.640
bonds (distance) P-C4' energy: -12.252
flat angles C4'-P-C4' energy: -20.825
flat angles P-C4'-P energy: -11.549
tors. eta vs tors. theta energy: -19.177
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: 169
Temperature: 1.285714
Total energy: -269.078143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.078143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.131272 (E_RNA)
where:
Base-Base interactions energy: -188.493
where: short stacking energy: -70.181
Base-Backbone interact. energy: 1.319
local terms energy: -81.957612
where:
bonds (distance) C4'-P energy: -16.234
bonds (distance) P-C4' energy: -18.598
flat angles C4'-P-C4' energy: -16.545
flat angles P-C4'-P energy: -11.498
tors. eta vs tors. theta energy: -19.082
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -192.004367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.004367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.587182 (E_RNA)
where:
Base-Base interactions energy: -132.892
where: short stacking energy: -45.754
Base-Backbone interact. energy: -0.964
local terms energy: -62.731659
where:
bonds (distance) C4'-P energy: -12.380
bonds (distance) P-C4' energy: -16.604
flat angles C4'-P-C4' energy: -13.863
flat angles P-C4'-P energy: -9.685
tors. eta vs tors. theta energy: -10.200
Dist. restrs. and SS energy: 4.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -352.948674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.948674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.948674 (E_RNA)
where:
Base-Base interactions energy: -251.364
where: short stacking energy: -98.358
Base-Backbone interact. energy: -0.325
local terms energy: -101.260015
where:
bonds (distance) C4'-P energy: -18.991
bonds (distance) P-C4' energy: -21.710
flat angles C4'-P-C4' energy: -20.226
flat angles P-C4'-P energy: -15.013
tors. eta vs tors. theta energy: -25.320
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: 2, replica: 2
=====================================
Write number: 170
Temperature: 0.964286
Total energy: -323.977343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.977343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.053232 (E_RNA)
where:
Base-Base interactions energy: -234.078
where: short stacking energy: -89.785
Base-Backbone interact. energy: 5.481
local terms energy: -95.457024
where:
bonds (distance) C4'-P energy: -17.132
bonds (distance) P-C4' energy: -19.733
flat angles C4'-P-C4' energy: -22.107
flat angles P-C4'-P energy: -13.997
tors. eta vs tors. theta energy: -22.488
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: 5
=====================================
Write number: 170
Temperature: 1.028571
Total energy: -312.999177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.999177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.244149 (E_RNA)
where:
Base-Base interactions energy: -217.135
where: short stacking energy: -89.901
Base-Backbone interact. energy: -0.310
local terms energy: -95.798957
where:
bonds (distance) C4'-P energy: -18.295
bonds (distance) P-C4' energy: -20.370
flat angles C4'-P-C4' energy: -21.622
flat angles P-C4'-P energy: -13.581
tors. eta vs tors. theta energy: -21.930
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 170
Temperature: 1.092857
Total energy: -300.078639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.078639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.315396 (E_RNA)
where:
Base-Base interactions energy: -210.805
where: short stacking energy: -80.305
Base-Backbone interact. energy: 2.630
local terms energy: -92.140847
where:
bonds (distance) C4'-P energy: -18.751
bonds (distance) P-C4' energy: -18.615
flat angles C4'-P-C4' energy: -20.492
flat angles P-C4'-P energy: -16.243
tors. eta vs tors. theta energy: -18.041
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 170
Temperature: 1.157143
Total energy: -317.315288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.315288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.645473 (E_RNA)
where:
Base-Base interactions energy: -226.121
where: short stacking energy: -89.935
Base-Backbone interact. energy: -0.433
local terms energy: -91.091669
where:
bonds (distance) C4'-P energy: -15.046
bonds (distance) P-C4' energy: -17.839
flat angles C4'-P-C4' energy: -22.198
flat angles P-C4'-P energy: -14.577
tors. eta vs tors. theta energy: -21.432
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 170
Temperature: 1.221429
Total energy: -283.431015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.431015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.921202 (E_RNA)
where:
Base-Base interactions energy: -206.520
where: short stacking energy: -84.546
Base-Backbone interact. energy: 0.058
local terms energy: -77.459036
where:
bonds (distance) C4'-P energy: -13.419
bonds (distance) P-C4' energy: -14.968
flat angles C4'-P-C4' energy: -17.326
flat angles P-C4'-P energy: -11.560
tors. eta vs tors. theta energy: -20.186
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 170
Temperature: 1.285714
Total energy: -248.576140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.576140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.643842 (E_RNA)
where:
Base-Base interactions energy: -181.369
where: short stacking energy: -72.906
Base-Backbone interact. energy: 0.263
local terms energy: -67.537896
where:
bonds (distance) C4'-P energy: -12.592
bonds (distance) P-C4' energy: -15.379
flat angles C4'-P-C4' energy: -11.393
flat angles P-C4'-P energy: -11.603
tors. eta vs tors. theta energy: -16.571
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -176.550791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.550791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.998184 (E_RNA)
where:
Base-Base interactions energy: -122.517
where: short stacking energy: -42.500
Base-Backbone interact. energy: 2.234
local terms energy: -67.714623
where:
bonds (distance) C4'-P energy: -13.572
bonds (distance) P-C4' energy: -21.718
flat angles C4'-P-C4' energy: -14.813
flat angles P-C4'-P energy: -7.844
tors. eta vs tors. theta energy: -9.768
Dist. restrs. and SS energy: 11.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -342.756516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.756516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.897952 (E_RNA)
where:
Base-Base interactions energy: -243.515
where: short stacking energy: -103.156
Base-Backbone interact. energy: -0.480
local terms energy: -98.903203
where:
bonds (distance) C4'-P energy: -13.322
bonds (distance) P-C4' energy: -23.293
flat angles C4'-P-C4' energy: -22.491
flat angles P-C4'-P energy: -14.993
tors. eta vs tors. theta energy: -24.803
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: 5
=====================================
Write number: 171
Temperature: 0.964286
Total energy: -324.440481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.440481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.599110 (E_RNA)
where:
Base-Base interactions energy: -225.153
where: short stacking energy: -89.656
Base-Backbone interact. energy: -0.377
local terms energy: -99.069357
where:
bonds (distance) C4'-P energy: -19.572
bonds (distance) P-C4' energy: -20.711
flat angles C4'-P-C4' energy: -20.845
flat angles P-C4'-P energy: -13.873
tors. eta vs tors. theta energy: -24.068
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: 2
=====================================
Write number: 171
Temperature: 1.028571
Total energy: -320.445517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.445517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.591718 (E_RNA)
where:
Base-Base interactions energy: -239.774
where: short stacking energy: -93.304
Base-Backbone interact. energy: -0.558
local terms energy: -80.259828
where:
bonds (distance) C4'-P energy: -15.121
bonds (distance) P-C4' energy: -15.382
flat angles C4'-P-C4' energy: -19.732
flat angles P-C4'-P energy: -8.688
tors. eta vs tors. theta energy: -21.338
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: 3
=====================================
Write number: 171
Temperature: 1.092857
Total energy: -305.201073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.201073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.415948 (E_RNA)
where:
Base-Base interactions energy: -216.211
where: short stacking energy: -78.688
Base-Backbone interact. energy: -0.942
local terms energy: -88.262512
where:
bonds (distance) C4'-P energy: -16.536
bonds (distance) P-C4' energy: -22.347
flat angles C4'-P-C4' energy: -15.978
flat angles P-C4'-P energy: -13.344
tors. eta vs tors. theta energy: -20.058
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 171
Temperature: 1.157143
Total energy: -300.437829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.437829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.476816 (E_RNA)
where:
Base-Base interactions energy: -213.320
where: short stacking energy: -87.165
Base-Backbone interact. energy: -0.044
local terms energy: -87.112863
where:
bonds (distance) C4'-P energy: -12.031
bonds (distance) P-C4' energy: -18.160
flat angles C4'-P-C4' energy: -17.684
flat angles P-C4'-P energy: -16.478
tors. eta vs tors. theta energy: -22.759
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: 1
=====================================
Write number: 171
Temperature: 1.221429
Total energy: -280.916267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.916267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.050501 (E_RNA)
where:
Base-Base interactions energy: -199.807
where: short stacking energy: -72.620
Base-Backbone interact. energy: -0.048
local terms energy: -81.195978
where:
bonds (distance) C4'-P energy: -14.234
bonds (distance) P-C4' energy: -21.116
flat angles C4'-P-C4' energy: -21.529
flat angles P-C4'-P energy: -9.133
tors. eta vs tors. theta energy: -15.184
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: 171
Temperature: 1.285714
Total energy: -233.912270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.912270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.045875 (E_RNA)
where:
Base-Base interactions energy: -163.265
where: short stacking energy: -60.914
Base-Backbone interact. energy: -0.228
local terms energy: -70.553127
where:
bonds (distance) C4'-P energy: -14.976
bonds (distance) P-C4' energy: -19.535
flat angles C4'-P-C4' energy: -13.488
flat angles P-C4'-P energy: -12.701
tors. eta vs tors. theta energy: -9.852
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: 7
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -196.549570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.549570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.027859 (E_RNA)
where:
Base-Base interactions energy: -144.206
where: short stacking energy: -54.369
Base-Backbone interact. energy: -0.437
local terms energy: -59.384521
where:
bonds (distance) C4'-P energy: -9.369
bonds (distance) P-C4' energy: -13.749
flat angles C4'-P-C4' energy: -15.842
flat angles P-C4'-P energy: -11.857
tors. eta vs tors. theta energy: -8.568
Dist. restrs. and SS energy: 7.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -330.200401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.200401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.316821 (E_RNA)
where:
Base-Base interactions energy: -229.599
where: short stacking energy: -93.000
Base-Backbone interact. energy: -0.628
local terms energy: -100.089751
where:
bonds (distance) C4'-P energy: -20.418
bonds (distance) P-C4' energy: -20.308
flat angles C4'-P-C4' energy: -20.935
flat angles P-C4'-P energy: -13.803
tors. eta vs tors. theta energy: -24.626
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: 8
=====================================
Write number: 172
Temperature: 0.964286
Total energy: -334.343739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.343739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.448047 (E_RNA)
where:
Base-Base interactions energy: -239.716
where: short stacking energy: -92.516
Base-Backbone interact. energy: -0.064
local terms energy: -94.668058
where:
bonds (distance) C4'-P energy: -20.714
bonds (distance) P-C4' energy: -22.067
flat angles C4'-P-C4' energy: -20.133
flat angles P-C4'-P energy: -6.605
tors. eta vs tors. theta energy: -25.149
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 172
Temperature: 1.028571
Total energy: -321.606497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.606497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.663564 (E_RNA)
where:
Base-Base interactions energy: -223.441
where: short stacking energy: -85.226
Base-Backbone interact. energy: -2.011
local terms energy: -96.210891
where:
bonds (distance) C4'-P energy: -20.014
bonds (distance) P-C4' energy: -16.036
flat angles C4'-P-C4' energy: -16.962
flat angles P-C4'-P energy: -18.086
tors. eta vs tors. theta energy: -25.113
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: 2
=====================================
Write number: 172
Temperature: 1.092857
Total energy: -304.631716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.631716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.766259 (E_RNA)
where:
Base-Base interactions energy: -212.637
where: short stacking energy: -82.827
Base-Backbone interact. energy: -0.788
local terms energy: -91.341793
where:
bonds (distance) C4'-P energy: -20.489
bonds (distance) P-C4' energy: -18.496
flat angles C4'-P-C4' energy: -22.467
flat angles P-C4'-P energy: -12.744
tors. eta vs tors. theta energy: -17.145
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 172
Temperature: 1.157143
Total energy: -281.660268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.660268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.743249 (E_RNA)
where:
Base-Base interactions energy: -204.686
where: short stacking energy: -77.491
Base-Backbone interact. energy: 0.990
local terms energy: -78.046390
where:
bonds (distance) C4'-P energy: -14.819
bonds (distance) P-C4' energy: -19.106
flat angles C4'-P-C4' energy: -17.554
flat angles P-C4'-P energy: -12.164
tors. eta vs tors. theta energy: -14.403
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: 172
Temperature: 1.221429
Total energy: -275.227644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.227644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.299232 (E_RNA)
where:
Base-Base interactions energy: -193.141
where: short stacking energy: -73.457
Base-Backbone interact. energy: -0.465
local terms energy: -81.692973
where:
bonds (distance) C4'-P energy: -14.405
bonds (distance) P-C4' energy: -17.185
flat angles C4'-P-C4' energy: -19.622
flat angles P-C4'-P energy: -16.585
tors. eta vs tors. theta energy: -13.897
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: 7, replica: 6
=====================================
Write number: 172
Temperature: 1.285714
Total energy: -243.218228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.218228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.493113 (E_RNA)
where:
Base-Base interactions energy: -168.659
where: short stacking energy: -63.854
Base-Backbone interact. energy: -0.858
local terms energy: -73.976232
where:
bonds (distance) C4'-P energy: -12.998
bonds (distance) P-C4' energy: -19.490
flat angles C4'-P-C4' energy: -17.349
flat angles P-C4'-P energy: -12.199
tors. eta vs tors. theta energy: -11.940
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -206.944714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.944714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.336691 (E_RNA)
where:
Base-Base interactions energy: -148.819
where: short stacking energy: -55.265
Base-Backbone interact. energy: -0.890
local terms energy: -68.627369
where:
bonds (distance) C4'-P energy: -18.113
bonds (distance) P-C4' energy: -16.747
flat angles C4'-P-C4' energy: -11.008
flat angles P-C4'-P energy: -8.208
tors. eta vs tors. theta energy: -14.551
Dist. restrs. and SS energy: 11.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -333.093660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.093660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.305620 (E_RNA)
where:
Base-Base interactions energy: -230.858
where: short stacking energy: -93.793
Base-Backbone interact. energy: -0.483
local terms energy: -101.964504
where:
bonds (distance) C4'-P energy: -19.556
bonds (distance) P-C4' energy: -19.361
flat angles C4'-P-C4' energy: -21.064
flat angles P-C4'-P energy: -16.794
tors. eta vs tors. theta energy: -25.189
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: 2, replica: 8
=====================================
Write number: 173
Temperature: 0.964286
Total energy: -332.588287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.588287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.853831 (E_RNA)
where:
Base-Base interactions energy: -236.537
where: short stacking energy: -97.038
Base-Backbone interact. energy: 2.022
local terms energy: -98.338868
where:
bonds (distance) C4'-P energy: -19.695
bonds (distance) P-C4' energy: -21.507
flat angles C4'-P-C4' energy: -20.358
flat angles P-C4'-P energy: -10.827
tors. eta vs tors. theta energy: -25.952
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 173
Temperature: 1.028571
Total energy: -322.758878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.758878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.877872 (E_RNA)
where:
Base-Base interactions energy: -224.489
where: short stacking energy: -97.544
Base-Backbone interact. energy: 0.716
local terms energy: -99.104846
where:
bonds (distance) C4'-P energy: -20.366
bonds (distance) P-C4' energy: -21.411
flat angles C4'-P-C4' energy: -22.540
flat angles P-C4'-P energy: -10.600
tors. eta vs tors. theta energy: -24.189
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 173
Temperature: 1.092857
Total energy: -326.214264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.214264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.218663 (E_RNA)
where:
Base-Base interactions energy: -232.522
where: short stacking energy: -97.161
Base-Backbone interact. energy: 0.086
local terms energy: -93.782579
where:
bonds (distance) C4'-P energy: -16.858
bonds (distance) P-C4' energy: -20.713
flat angles C4'-P-C4' energy: -22.444
flat angles P-C4'-P energy: -11.223
tors. eta vs tors. theta energy: -22.544
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: 4
=====================================
Write number: 173
Temperature: 1.157143
Total energy: -266.149436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.149436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.225633 (E_RNA)
where:
Base-Base interactions energy: -190.788
where: short stacking energy: -69.491
Base-Backbone interact. energy: 0.086
local terms energy: -75.523220
where:
bonds (distance) C4'-P energy: -16.200
bonds (distance) P-C4' energy: -13.820
flat angles C4'-P-C4' energy: -19.633
flat angles P-C4'-P energy: -9.707
tors. eta vs tors. theta energy: -16.163
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 173
Temperature: 1.221429
Total energy: -270.161423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.161423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.446703 (E_RNA)
where:
Base-Base interactions energy: -184.623
where: short stacking energy: -72.564
Base-Backbone interact. energy: -0.928
local terms energy: -84.895696
where:
bonds (distance) C4'-P energy: -13.919
bonds (distance) P-C4' energy: -20.780
flat angles C4'-P-C4' energy: -17.657
flat angles P-C4'-P energy: -13.921
tors. eta vs tors. theta energy: -18.618
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 173
Temperature: 1.285714
Total energy: -237.631842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.631842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.778443 (E_RNA)
where:
Base-Base interactions energy: -172.501
where: short stacking energy: -57.594
Base-Backbone interact. energy: 1.070
local terms energy: -66.347302
where:
bonds (distance) C4'-P energy: -11.381
bonds (distance) P-C4' energy: -18.986
flat angles C4'-P-C4' energy: -16.302
flat angles P-C4'-P energy: -11.579
tors. eta vs tors. theta energy: -8.099
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: 7
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -216.103327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.103327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.343407 (E_RNA)
where:
Base-Base interactions energy: -165.814
where: short stacking energy: -55.885
Base-Backbone interact. energy: -0.353
local terms energy: -61.176605
where:
bonds (distance) C4'-P energy: -14.345
bonds (distance) P-C4' energy: -10.759
flat angles C4'-P-C4' energy: -15.680
flat angles P-C4'-P energy: -9.929
tors. eta vs tors. theta energy: -10.463
Dist. restrs. and SS energy: 11.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -330.789638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.789638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.839930 (E_RNA)
where:
Base-Base interactions energy: -239.941
where: short stacking energy: -92.092
Base-Backbone interact. energy: -0.466
local terms energy: -90.432638
where:
bonds (distance) C4'-P energy: -18.251
bonds (distance) P-C4' energy: -14.573
flat angles C4'-P-C4' energy: -16.972
flat angles P-C4'-P energy: -15.123
tors. eta vs tors. theta energy: -25.514
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 174
Temperature: 0.964286
Total energy: -317.487636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.487636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.510285 (E_RNA)
where:
Base-Base interactions energy: -224.938
where: short stacking energy: -82.854
Base-Backbone interact. energy: -0.416
local terms energy: -92.156377
where:
bonds (distance) C4'-P energy: -16.959
bonds (distance) P-C4' energy: -15.082
flat angles C4'-P-C4' energy: -19.625
flat angles P-C4'-P energy: -16.878
tors. eta vs tors. theta energy: -23.612
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 174
Temperature: 1.028571
Total energy: -332.999845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.999845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.278601 (E_RNA)
where:
Base-Base interactions energy: -237.368
where: short stacking energy: -94.895
Base-Backbone interact. energy: -0.356
local terms energy: -95.554345
where:
bonds (distance) C4'-P energy: -20.141
bonds (distance) P-C4' energy: -14.334
flat angles C4'-P-C4' energy: -21.464
flat angles P-C4'-P energy: -12.998
tors. eta vs tors. theta energy: -26.616
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 174
Temperature: 1.092857
Total energy: -321.682517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.682517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.721101 (E_RNA)
where:
Base-Base interactions energy: -225.079
where: short stacking energy: -82.982
Base-Backbone interact. energy: -0.559
local terms energy: -96.082808
where:
bonds (distance) C4'-P energy: -20.278
bonds (distance) P-C4' energy: -22.411
flat angles C4'-P-C4' energy: -21.734
flat angles P-C4'-P energy: -6.027
tors. eta vs tors. theta energy: -25.633
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 174
Temperature: 1.157143
Total energy: -274.117152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.117152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.478419 (E_RNA)
where:
Base-Base interactions energy: -195.746
where: short stacking energy: -84.583
Base-Backbone interact. energy: -0.014
local terms energy: -78.718651
where:
bonds (distance) C4'-P energy: -20.175
bonds (distance) P-C4' energy: -17.790
flat angles C4'-P-C4' energy: -16.037
flat angles P-C4'-P energy: -8.221
tors. eta vs tors. theta energy: -16.495
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: 6, replica: 4
=====================================
Write number: 174
Temperature: 1.221429
Total energy: -275.493418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.493418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.665466 (E_RNA)
where:
Base-Base interactions energy: -193.100
where: short stacking energy: -77.550
Base-Backbone interact. energy: -0.284
local terms energy: -82.281065
where:
bonds (distance) C4'-P energy: -16.057
bonds (distance) P-C4' energy: -21.539
flat angles C4'-P-C4' energy: -17.789
flat angles P-C4'-P energy: -10.054
tors. eta vs tors. theta energy: -16.842
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 174
Temperature: 1.285714
Total energy: -251.675073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.675073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.310053 (E_RNA)
where:
Base-Base interactions energy: -176.538
where: short stacking energy: -66.025
Base-Backbone interact. energy: -0.091
local terms energy: -75.680388
where:
bonds (distance) C4'-P energy: -17.514
bonds (distance) P-C4' energy: -20.666
flat angles C4'-P-C4' energy: -15.724
flat angles P-C4'-P energy: -8.978
tors. eta vs tors. theta energy: -12.799
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -202.789558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.789558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.362007 (E_RNA)
where:
Base-Base interactions energy: -143.115
where: short stacking energy: -57.661
Base-Backbone interact. energy: -0.540
local terms energy: -62.707659
where:
bonds (distance) C4'-P energy: -12.895
bonds (distance) P-C4' energy: -19.554
flat angles C4'-P-C4' energy: -10.028
flat angles P-C4'-P energy: -12.785
tors. eta vs tors. theta energy: -7.446
Dist. restrs. and SS energy: 3.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -336.044474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.044474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.159836 (E_RNA)
where:
Base-Base interactions energy: -244.522
where: short stacking energy: -94.539
Base-Backbone interact. energy: -0.365
local terms energy: -91.272544
where:
bonds (distance) C4'-P energy: -17.808
bonds (distance) P-C4' energy: -20.260
flat angles C4'-P-C4' energy: -17.978
flat angles P-C4'-P energy: -14.465
tors. eta vs tors. theta energy: -20.762
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: 2
=====================================
Write number: 175
Temperature: 0.964286
Total energy: -330.957445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.957445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.974679 (E_RNA)
where:
Base-Base interactions energy: -224.084
where: short stacking energy: -91.172
Base-Backbone interact. energy: -0.077
local terms energy: -106.814334
where:
bonds (distance) C4'-P energy: -21.259
bonds (distance) P-C4' energy: -21.471
flat angles C4'-P-C4' energy: -22.200
flat angles P-C4'-P energy: -17.702
tors. eta vs tors. theta energy: -24.182
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 175
Temperature: 1.028571
Total energy: -317.739991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.739991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.951952 (E_RNA)
where:
Base-Base interactions energy: -227.954
where: short stacking energy: -92.150
Base-Backbone interact. energy: -0.426
local terms energy: -89.571175
where:
bonds (distance) C4'-P energy: -15.245
bonds (distance) P-C4' energy: -18.889
flat angles C4'-P-C4' energy: -20.843
flat angles P-C4'-P energy: -10.903
tors. eta vs tors. theta energy: -23.691
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: 3
=====================================
Write number: 175
Temperature: 1.092857
Total energy: -305.449636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.449636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.449636 (E_RNA)
where:
Base-Base interactions energy: -212.018
where: short stacking energy: -83.074
Base-Backbone interact. energy: -0.370
local terms energy: -93.061217
where:
bonds (distance) C4'-P energy: -18.022
bonds (distance) P-C4' energy: -15.830
flat angles C4'-P-C4' energy: -20.738
flat angles P-C4'-P energy: -15.506
tors. eta vs tors. theta energy: -22.966
Dist. restrs. and SS energy: -0.000 (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: 175
Temperature: 1.157143
Total energy: -272.514326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.514326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.739818 (E_RNA)
where:
Base-Base interactions energy: -191.416
where: short stacking energy: -77.081
Base-Backbone interact. energy: 1.087
local terms energy: -82.410219
where:
bonds (distance) C4'-P energy: -19.219
bonds (distance) P-C4' energy: -17.102
flat angles C4'-P-C4' energy: -16.750
flat angles P-C4'-P energy: -9.600
tors. eta vs tors. theta energy: -19.740
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: 4
=====================================
Write number: 175
Temperature: 1.221429
Total energy: -269.605245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.605245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.904369 (E_RNA)
where:
Base-Base interactions energy: -195.262
where: short stacking energy: -80.392
Base-Backbone interact. energy: 0.762
local terms energy: -75.403968
where:
bonds (distance) C4'-P energy: -10.893
bonds (distance) P-C4' energy: -20.158
flat angles C4'-P-C4' energy: -15.039
flat angles P-C4'-P energy: -9.405
tors. eta vs tors. theta energy: -19.908
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: 6
=====================================
Write number: 175
Temperature: 1.285714
Total energy: -250.497272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.497272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.724094 (E_RNA)
where:
Base-Base interactions energy: -178.529
where: short stacking energy: -70.310
Base-Backbone interact. energy: -0.246
local terms energy: -71.949374
where:
bonds (distance) C4'-P energy: -16.644
bonds (distance) P-C4' energy: -16.710
flat angles C4'-P-C4' energy: -15.992
flat angles P-C4'-P energy: -12.624
tors. eta vs tors. theta energy: -9.980
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: 7
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -203.599217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.599217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.417254 (E_RNA)
where:
Base-Base interactions energy: -145.181
where: short stacking energy: -59.065
Base-Backbone interact. energy: -0.548
local terms energy: -61.688175
where:
bonds (distance) C4'-P energy: -18.303
bonds (distance) P-C4' energy: -19.210
flat angles C4'-P-C4' energy: -6.095
flat angles P-C4'-P energy: -11.099
tors. eta vs tors. theta energy: -6.982
Dist. restrs. and SS energy: 3.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -331.342789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.342789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.649703 (E_RNA)
where:
Base-Base interactions energy: -233.608
where: short stacking energy: -96.196
Base-Backbone interact. energy: -1.009
local terms energy: -97.031874
where:
bonds (distance) C4'-P energy: -16.781
bonds (distance) P-C4' energy: -20.599
flat angles C4'-P-C4' energy: -21.510
flat angles P-C4'-P energy: -14.999
tors. eta vs tors. theta energy: -23.144
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 176
Temperature: 0.964286
Total energy: -319.030576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.030576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.117715 (E_RNA)
where:
Base-Base interactions energy: -228.066
where: short stacking energy: -90.647
Base-Backbone interact. energy: -0.492
local terms energy: -90.559774
where:
bonds (distance) C4'-P energy: -16.689
bonds (distance) P-C4' energy: -19.866
flat angles C4'-P-C4' energy: -20.113
flat angles P-C4'-P energy: -10.976
tors. eta vs tors. theta energy: -22.915
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: 5
=====================================
Write number: 176
Temperature: 1.028571
Total energy: -317.810553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.810553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.866808 (E_RNA)
where:
Base-Base interactions energy: -231.166
where: short stacking energy: -89.507
Base-Backbone interact. energy: -0.429
local terms energy: -86.272077
where:
bonds (distance) C4'-P energy: -12.810
bonds (distance) P-C4' energy: -16.928
flat angles C4'-P-C4' energy: -18.712
flat angles P-C4'-P energy: -14.983
tors. eta vs tors. theta energy: -22.839
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: 3
=====================================
Write number: 176
Temperature: 1.092857
Total energy: -308.270897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.270897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.395461 (E_RNA)
where:
Base-Base interactions energy: -222.981
where: short stacking energy: -92.632
Base-Backbone interact. energy: -0.420
local terms energy: -84.994246
where:
bonds (distance) C4'-P energy: -18.436
bonds (distance) P-C4' energy: -18.928
flat angles C4'-P-C4' energy: -15.881
flat angles P-C4'-P energy: -10.820
tors. eta vs tors. theta energy: -20.929
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 176
Temperature: 1.157143
Total energy: -264.191537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.191537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.231407 (E_RNA)
where:
Base-Base interactions energy: -183.410
where: short stacking energy: -64.377
Base-Backbone interact. energy: 0.918
local terms energy: -81.739312
where:
bonds (distance) C4'-P energy: -16.524
bonds (distance) P-C4' energy: -17.491
flat angles C4'-P-C4' energy: -20.248
flat angles P-C4'-P energy: -11.847
tors. eta vs tors. theta energy: -15.630
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 176
Temperature: 1.221429
Total energy: -270.481045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.481045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.742481 (E_RNA)
where:
Base-Base interactions energy: -187.926
where: short stacking energy: -71.180
Base-Backbone interact. energy: -0.347
local terms energy: -82.469717
where:
bonds (distance) C4'-P energy: -20.936
bonds (distance) P-C4' energy: -14.511
flat angles C4'-P-C4' energy: -18.958
flat angles P-C4'-P energy: -14.368
tors. eta vs tors. theta energy: -13.695
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: 7, replica: 6
=====================================
Write number: 176
Temperature: 1.285714
Total energy: -231.988683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.988683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.175405 (E_RNA)
where:
Base-Base interactions energy: -168.138
where: short stacking energy: -59.604
Base-Backbone interact. energy: -0.898
local terms energy: -63.138737
where:
bonds (distance) C4'-P energy: -18.651
bonds (distance) P-C4' energy: -18.477
flat angles C4'-P-C4' energy: -8.920
flat angles P-C4'-P energy: -8.199
tors. eta vs tors. theta energy: -8.891
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -195.757938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.757938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.171967 (E_RNA)
where:
Base-Base interactions energy: -135.779
where: short stacking energy: -51.934
Base-Backbone interact. energy: 0.463
local terms energy: -62.855666
where:
bonds (distance) C4'-P energy: -15.212
bonds (distance) P-C4' energy: -14.939
flat angles C4'-P-C4' energy: -17.239
flat angles P-C4'-P energy: -8.546
tors. eta vs tors. theta energy: -6.920
Dist. restrs. and SS energy: 2.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -352.492603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.492603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.558361 (E_RNA)
where:
Base-Base interactions energy: -254.417
where: short stacking energy: -97.842
Base-Backbone interact. energy: -1.450
local terms energy: -96.691504
where:
bonds (distance) C4'-P energy: -19.200
bonds (distance) P-C4' energy: -21.307
flat angles C4'-P-C4' energy: -19.101
flat angles P-C4'-P energy: -12.086
tors. eta vs tors. theta energy: -24.998
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 177
Temperature: 0.964286
Total energy: -323.645688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.645688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.720264 (E_RNA)
where:
Base-Base interactions energy: -230.419
where: short stacking energy: -90.977
Base-Backbone interact. energy: -0.367
local terms energy: -92.933885
where:
bonds (distance) C4'-P energy: -18.336
bonds (distance) P-C4' energy: -18.949
flat angles C4'-P-C4' energy: -14.670
flat angles P-C4'-P energy: -16.969
tors. eta vs tors. theta energy: -24.010
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: 8
=====================================
Write number: 177
Temperature: 1.028571
Total energy: -325.397847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.397847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.441296 (E_RNA)
where:
Base-Base interactions energy: -234.713
where: short stacking energy: -94.830
Base-Backbone interact. energy: -0.736
local terms energy: -89.992488
where:
bonds (distance) C4'-P energy: -17.698
bonds (distance) P-C4' energy: -18.715
flat angles C4'-P-C4' energy: -19.162
flat angles P-C4'-P energy: -9.419
tors. eta vs tors. theta energy: -25.000
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: 3
=====================================
Write number: 177
Temperature: 1.092857
Total energy: -316.031848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.031848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.273975 (E_RNA)
where:
Base-Base interactions energy: -224.344
where: short stacking energy: -94.740
Base-Backbone interact. energy: -0.609
local terms energy: -91.320445
where:
bonds (distance) C4'-P energy: -16.027
bonds (distance) P-C4' energy: -16.553
flat angles C4'-P-C4' energy: -17.381
flat angles P-C4'-P energy: -15.435
tors. eta vs tors. theta energy: -25.925
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: 177
Temperature: 1.157143
Total energy: -273.275373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.275373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.537403 (E_RNA)
where:
Base-Base interactions energy: -200.432
where: short stacking energy: -83.834
Base-Backbone interact. energy: 1.148
local terms energy: -74.254298
where:
bonds (distance) C4'-P energy: -12.722
bonds (distance) P-C4' energy: -16.303
flat angles C4'-P-C4' energy: -18.537
flat angles P-C4'-P energy: -10.871
tors. eta vs tors. theta energy: -15.821
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: 6
=====================================
Write number: 177
Temperature: 1.221429
Total energy: -238.474482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.474482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.805844 (E_RNA)
where:
Base-Base interactions energy: -163.237
where: short stacking energy: -63.602
Base-Backbone interact. energy: -0.115
local terms energy: -75.453684
where:
bonds (distance) C4'-P energy: -15.460
bonds (distance) P-C4' energy: -18.995
flat angles C4'-P-C4' energy: -14.770
flat angles P-C4'-P energy: -12.472
tors. eta vs tors. theta energy: -13.757
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: 7, replica: 1
=====================================
Write number: 177
Temperature: 1.285714
Total energy: -238.559038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.559038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.838399 (E_RNA)
where:
Base-Base interactions energy: -164.088
where: short stacking energy: -60.409
Base-Backbone interact. energy: -0.602
local terms energy: -74.148131
where:
bonds (distance) C4'-P energy: -16.426
bonds (distance) P-C4' energy: -15.318
flat angles C4'-P-C4' energy: -13.268
flat angles P-C4'-P energy: -14.760
tors. eta vs tors. theta energy: -14.376
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -190.326315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.326315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.272950 (E_RNA)
where:
Base-Base interactions energy: -131.929
where: short stacking energy: -56.677
Base-Backbone interact. energy: -0.847
local terms energy: -62.496342
where:
bonds (distance) C4'-P energy: -14.073
bonds (distance) P-C4' energy: -19.867
flat angles C4'-P-C4' energy: -13.636
flat angles P-C4'-P energy: -8.795
tors. eta vs tors. theta energy: -6.126
Dist. restrs. and SS energy: 4.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -350.218983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.218983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.247045 (E_RNA)
where:
Base-Base interactions energy: -254.819
where: short stacking energy: -107.887
Base-Backbone interact. energy: -1.496
local terms energy: -93.932019
where:
bonds (distance) C4'-P energy: -19.589
bonds (distance) P-C4' energy: -19.992
flat angles C4'-P-C4' energy: -16.028
flat angles P-C4'-P energy: -14.255
tors. eta vs tors. theta energy: -24.068
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 178
Temperature: 0.964286
Total energy: -332.841943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.841943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.888415 (E_RNA)
where:
Base-Base interactions energy: -230.697
where: short stacking energy: -90.878
Base-Backbone interact. energy: -0.363
local terms energy: -101.828793
where:
bonds (distance) C4'-P energy: -19.744
bonds (distance) P-C4' energy: -19.880
flat angles C4'-P-C4' energy: -21.687
flat angles P-C4'-P energy: -15.404
tors. eta vs tors. theta energy: -25.113
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 178
Temperature: 1.028571
Total energy: -330.683448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.683448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.717720 (E_RNA)
where:
Base-Base interactions energy: -234.360
where: short stacking energy: -96.641
Base-Backbone interact. energy: -0.240
local terms energy: -96.117585
where:
bonds (distance) C4'-P energy: -18.912
bonds (distance) P-C4' energy: -17.556
flat angles C4'-P-C4' energy: -21.351
flat angles P-C4'-P energy: -13.776
tors. eta vs tors. theta energy: -24.523
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: 3
=====================================
Write number: 178
Temperature: 1.092857
Total energy: -309.954417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.954417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.986329 (E_RNA)
where:
Base-Base interactions energy: -220.306
where: short stacking energy: -87.540
Base-Backbone interact. energy: -1.210
local terms energy: -88.469953
where:
bonds (distance) C4'-P energy: -15.782
bonds (distance) P-C4' energy: -20.668
flat angles C4'-P-C4' energy: -16.747
flat angles P-C4'-P energy: -13.840
tors. eta vs tors. theta energy: -21.433
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: 178
Temperature: 1.157143
Total energy: -274.450156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.450156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.615925 (E_RNA)
where:
Base-Base interactions energy: -186.923
where: short stacking energy: -65.563
Base-Backbone interact. energy: 0.269
local terms energy: -87.962561
where:
bonds (distance) C4'-P energy: -16.556
bonds (distance) P-C4' energy: -19.533
flat angles C4'-P-C4' energy: -20.341
flat angles P-C4'-P energy: -14.998
tors. eta vs tors. theta energy: -16.534
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 178
Temperature: 1.221429
Total energy: -243.929966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.929966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.705803 (E_RNA)
where:
Base-Base interactions energy: -162.682
where: short stacking energy: -70.726
Base-Backbone interact. energy: 0.086
local terms energy: -82.110035
where:
bonds (distance) C4'-P energy: -22.199
bonds (distance) P-C4' energy: -21.300
flat angles C4'-P-C4' energy: -20.158
flat angles P-C4'-P energy: -4.342
tors. eta vs tors. theta energy: -14.111
Dist. restrs. and SS energy: 0.776 (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: 1
=====================================
Write number: 178
Temperature: 1.285714
Total energy: -244.160586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.160586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.595624 (E_RNA)
where:
Base-Base interactions energy: -175.248
where: short stacking energy: -75.280
Base-Backbone interact. energy: -0.062
local terms energy: -69.285539
where:
bonds (distance) C4'-P energy: -15.319
bonds (distance) P-C4' energy: -16.237
flat angles C4'-P-C4' energy: -15.096
flat angles P-C4'-P energy: -10.220
tors. eta vs tors. theta energy: -12.413
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -207.558151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.558151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.374054 (E_RNA)
where:
Base-Base interactions energy: -138.433
where: short stacking energy: -51.848
Base-Backbone interact. energy: -0.156
local terms energy: -71.785552
where:
bonds (distance) C4'-P energy: -15.955
bonds (distance) P-C4' energy: -20.200
flat angles C4'-P-C4' energy: -9.366
flat angles P-C4'-P energy: -12.268
tors. eta vs tors. theta energy: -13.996
Dist. restrs. and SS energy: 2.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -342.603680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.603680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.656257 (E_RNA)
where:
Base-Base interactions energy: -241.466
where: short stacking energy: -95.136
Base-Backbone interact. energy: -0.990
local terms energy: -100.199606
where:
bonds (distance) C4'-P energy: -20.096
bonds (distance) P-C4' energy: -21.655
flat angles C4'-P-C4' energy: -21.545
flat angles P-C4'-P energy: -14.205
tors. eta vs tors. theta energy: -22.698
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: 8
=====================================
Write number: 179
Temperature: 0.964286
Total energy: -335.087050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.087050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.348571 (E_RNA)
where:
Base-Base interactions energy: -243.133
where: short stacking energy: -99.043
Base-Backbone interact. energy: -0.368
local terms energy: -91.848198
where:
bonds (distance) C4'-P energy: -13.614
bonds (distance) P-C4' energy: -18.437
flat angles C4'-P-C4' energy: -17.800
flat angles P-C4'-P energy: -17.737
tors. eta vs tors. theta energy: -24.260
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: 179
Temperature: 1.028571
Total energy: -320.692433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.692433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.694134 (E_RNA)
where:
Base-Base interactions energy: -231.863
where: short stacking energy: -89.563
Base-Backbone interact. energy: -0.705
local terms energy: -88.126047
where:
bonds (distance) C4'-P energy: -14.843
bonds (distance) P-C4' energy: -18.468
flat angles C4'-P-C4' energy: -21.024
flat angles P-C4'-P energy: -11.558
tors. eta vs tors. theta energy: -22.233
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: 3
=====================================
Write number: 179
Temperature: 1.092857
Total energy: -316.961434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.961434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.044334 (E_RNA)
where:
Base-Base interactions energy: -221.925
where: short stacking energy: -84.719
Base-Backbone interact. energy: -0.921
local terms energy: -94.198810
where:
bonds (distance) C4'-P energy: -18.548
bonds (distance) P-C4' energy: -20.621
flat angles C4'-P-C4' energy: -17.603
flat angles P-C4'-P energy: -14.083
tors. eta vs tors. theta energy: -23.344
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: 179
Temperature: 1.157143
Total energy: -280.885270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.885270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.932901 (E_RNA)
where:
Base-Base interactions energy: -199.252
where: short stacking energy: -77.538
Base-Backbone interact. energy: -0.337
local terms energy: -81.343826
where:
bonds (distance) C4'-P energy: -16.727
bonds (distance) P-C4' energy: -21.674
flat angles C4'-P-C4' energy: -17.865
flat angles P-C4'-P energy: -7.484
tors. eta vs tors. theta energy: -17.594
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: 1
=====================================
Write number: 179
Temperature: 1.221429
Total energy: -268.966848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.966848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.583311 (E_RNA)
where:
Base-Base interactions energy: -182.673
where: short stacking energy: -69.778
Base-Backbone interact. energy: 0.673
local terms energy: -87.583540
where:
bonds (distance) C4'-P energy: -22.532
bonds (distance) P-C4' energy: -15.183
flat angles C4'-P-C4' energy: -20.438
flat angles P-C4'-P energy: -18.129
tors. eta vs tors. theta energy: -11.301
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 179
Temperature: 1.285714
Total energy: -229.451097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.451097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.533757 (E_RNA)
where:
Base-Base interactions energy: -162.314
where: short stacking energy: -64.610
Base-Backbone interact. energy: -0.205
local terms energy: -67.014469
where:
bonds (distance) C4'-P energy: -11.494
bonds (distance) P-C4' energy: -17.223
flat angles C4'-P-C4' energy: -15.444
flat angles P-C4'-P energy: -6.855
tors. eta vs tors. theta energy: -15.998
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -219.753154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.753154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.401699 (E_RNA)
where:
Base-Base interactions energy: -153.808
where: short stacking energy: -65.905
Base-Backbone interact. energy: -0.525
local terms energy: -71.069167
where:
bonds (distance) C4'-P energy: -14.433
bonds (distance) P-C4' energy: -19.984
flat angles C4'-P-C4' energy: -15.577
flat angles P-C4'-P energy: -3.874
tors. eta vs tors. theta energy: -17.201
Dist. restrs. and SS energy: 5.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -339.622258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.622258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.636423 (E_RNA)
where:
Base-Base interactions energy: -247.170
where: short stacking energy: -103.844
Base-Backbone interact. energy: -0.452
local terms energy: -92.014932
where:
bonds (distance) C4'-P energy: -14.996
bonds (distance) P-C4' energy: -19.316
flat angles C4'-P-C4' energy: -18.337
flat angles P-C4'-P energy: -14.443
tors. eta vs tors. theta energy: -24.923
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 180
Temperature: 0.964286
Total energy: -345.882396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.882396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.977265 (E_RNA)
where:
Base-Base interactions energy: -250.273
where: short stacking energy: -97.658
Base-Backbone interact. energy: -0.078
local terms energy: -95.626942
where:
bonds (distance) C4'-P energy: -19.210
bonds (distance) P-C4' energy: -19.449
flat angles C4'-P-C4' energy: -21.315
flat angles P-C4'-P energy: -13.192
tors. eta vs tors. theta energy: -22.460
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: 180
Temperature: 1.028571
Total energy: -320.777431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.777431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.827690 (E_RNA)
where:
Base-Base interactions energy: -228.043
where: short stacking energy: -93.597
Base-Backbone interact. energy: -0.472
local terms energy: -92.312992
where:
bonds (distance) C4'-P energy: -14.374
bonds (distance) P-C4' energy: -20.298
flat angles C4'-P-C4' energy: -22.520
flat angles P-C4'-P energy: -12.429
tors. eta vs tors. theta energy: -22.693
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: 180
Temperature: 1.092857
Total energy: -318.062033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.062033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.208475 (E_RNA)
where:
Base-Base interactions energy: -225.723
where: short stacking energy: -93.219
Base-Backbone interact. energy: -1.297
local terms energy: -91.189009
where:
bonds (distance) C4'-P energy: -18.980
bonds (distance) P-C4' energy: -17.275
flat angles C4'-P-C4' energy: -18.319
flat angles P-C4'-P energy: -13.849
tors. eta vs tors. theta energy: -22.766
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 180
Temperature: 1.157143
Total energy: -269.797099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.797099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.224003 (E_RNA)
where:
Base-Base interactions energy: -183.029
where: short stacking energy: -63.481
Base-Backbone interact. energy: -0.117
local terms energy: -87.077798
where:
bonds (distance) C4'-P energy: -13.411
bonds (distance) P-C4' energy: -19.599
flat angles C4'-P-C4' energy: -21.425
flat angles P-C4'-P energy: -16.558
tors. eta vs tors. theta energy: -16.085
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 180
Temperature: 1.221429
Total energy: -268.938969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.938969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.113446 (E_RNA)
where:
Base-Base interactions energy: -191.810
where: short stacking energy: -73.745
Base-Backbone interact. energy: 1.112
local terms energy: -78.414885
where:
bonds (distance) C4'-P energy: -14.730
bonds (distance) P-C4' energy: -20.397
flat angles C4'-P-C4' energy: -16.104
flat angles P-C4'-P energy: -9.677
tors. eta vs tors. theta energy: -17.507
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: 6
=====================================
Write number: 180
Temperature: 1.285714
Total energy: -226.064405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.064405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.710755 (E_RNA)
where:
Base-Base interactions energy: -148.070
where: short stacking energy: -64.372
Base-Backbone interact. energy: -0.043
local terms energy: -79.598026
where:
bonds (distance) C4'-P energy: -15.406
bonds (distance) P-C4' energy: -20.392
flat angles C4'-P-C4' energy: -17.255
flat angles P-C4'-P energy: -9.901
tors. eta vs tors. theta energy: -16.644
Dist. restrs. and SS energy: 1.646 (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: 7
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -172.836622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.836622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.759428 (E_RNA)
where:
Base-Base interactions energy: -117.739
where: short stacking energy: -48.549
Base-Backbone interact. energy: 0.526
local terms energy: -61.546511
where:
bonds (distance) C4'-P energy: -15.602
bonds (distance) P-C4' energy: -11.623
flat angles C4'-P-C4' energy: -14.154
flat angles P-C4'-P energy: -8.956
tors. eta vs tors. theta energy: -11.212
Dist. restrs. and SS energy: 5.923 (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: 8
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -338.215744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.215744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.516011 (E_RNA)
where:
Base-Base interactions energy: -250.271
where: short stacking energy: -103.061
Base-Backbone interact. energy: -0.622
local terms energy: -87.622393
where:
bonds (distance) C4'-P energy: -12.500
bonds (distance) P-C4' energy: -15.760
flat angles C4'-P-C4' energy: -21.441
flat angles P-C4'-P energy: -12.885
tors. eta vs tors. theta energy: -25.037
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: 2, replica: 3
=====================================
Write number: 181
Temperature: 0.964286
Total energy: -320.928986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.928986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.987976 (E_RNA)
where:
Base-Base interactions energy: -231.248
where: short stacking energy: -100.358
Base-Backbone interact. energy: -0.410
local terms energy: -89.330442
where:
bonds (distance) C4'-P energy: -16.135
bonds (distance) P-C4' energy: -20.848
flat angles C4'-P-C4' energy: -17.381
flat angles P-C4'-P energy: -12.488
tors. eta vs tors. theta energy: -22.478
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: 181
Temperature: 1.028571
Total energy: -336.138809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.138809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.242949 (E_RNA)
where:
Base-Base interactions energy: -239.538
where: short stacking energy: -95.167
Base-Backbone interact. energy: -0.369
local terms energy: -96.336132
where:
bonds (distance) C4'-P energy: -21.037
bonds (distance) P-C4' energy: -20.319
flat angles C4'-P-C4' energy: -18.958
flat angles P-C4'-P energy: -14.925
tors. eta vs tors. theta energy: -21.097
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: 5
=====================================
Write number: 181
Temperature: 1.092857
Total energy: -304.034888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.034888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.053353 (E_RNA)
where:
Base-Base interactions energy: -211.325
where: short stacking energy: -78.862
Base-Backbone interact. energy: -1.222
local terms energy: -91.506358
where:
bonds (distance) C4'-P energy: -11.775
bonds (distance) P-C4' energy: -19.234
flat angles C4'-P-C4' energy: -19.209
flat angles P-C4'-P energy: -18.136
tors. eta vs tors. theta energy: -23.153
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: 181
Temperature: 1.157143
Total energy: -282.717437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.717437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.787218 (E_RNA)
where:
Base-Base interactions energy: -195.706
where: short stacking energy: -73.143
Base-Backbone interact. energy: 0.706
local terms energy: -87.787812
where:
bonds (distance) C4'-P energy: -18.540
bonds (distance) P-C4' energy: -19.449
flat angles C4'-P-C4' energy: -18.599
flat angles P-C4'-P energy: -15.510
tors. eta vs tors. theta energy: -15.689
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: 181
Temperature: 1.221429
Total energy: -273.501609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.501609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.712025 (E_RNA)
where:
Base-Base interactions energy: -192.322
where: short stacking energy: -74.134
Base-Backbone interact. energy: -0.288
local terms energy: -81.102061
where:
bonds (distance) C4'-P energy: -15.781
bonds (distance) P-C4' energy: -21.467
flat angles C4'-P-C4' energy: -19.934
flat angles P-C4'-P energy: -4.847
tors. eta vs tors. theta energy: -19.073
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 181
Temperature: 1.285714
Total energy: -241.216776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.216776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.268920 (E_RNA)
where:
Base-Base interactions energy: -173.185
where: short stacking energy: -67.333
Base-Backbone interact. energy: -0.211
local terms energy: -67.873477
where:
bonds (distance) C4'-P energy: -14.259
bonds (distance) P-C4' energy: -14.128
flat angles C4'-P-C4' energy: -14.666
flat angles P-C4'-P energy: -11.870
tors. eta vs tors. theta energy: -12.949
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: 7
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -183.387462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.387462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.621012 (E_RNA)
where:
Base-Base interactions energy: -133.827
where: short stacking energy: -49.213
Base-Backbone interact. energy: 1.202
local terms energy: -57.995985
where:
bonds (distance) C4'-P energy: -7.932
bonds (distance) P-C4' energy: -18.532
flat angles C4'-P-C4' energy: -17.532
flat angles P-C4'-P energy: -11.804
tors. eta vs tors. theta energy: -2.196
Dist. restrs. and SS energy: 7.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -340.658673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.658673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.699501 (E_RNA)
where:
Base-Base interactions energy: -242.206
where: short stacking energy: -99.110
Base-Backbone interact. energy: 0.680
local terms energy: -99.173518
where:
bonds (distance) C4'-P energy: -17.393
bonds (distance) P-C4' energy: -20.713
flat angles C4'-P-C4' energy: -20.387
flat angles P-C4'-P energy: -14.020
tors. eta vs tors. theta energy: -26.661
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 182
Temperature: 0.964286
Total energy: -300.921997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.921997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.113519 (E_RNA)
where:
Base-Base interactions energy: -216.467
where: short stacking energy: -82.943
Base-Backbone interact. energy: 2.020
local terms energy: -86.667094
where:
bonds (distance) C4'-P energy: -14.881
bonds (distance) P-C4' energy: -19.707
flat angles C4'-P-C4' energy: -19.230
flat angles P-C4'-P energy: -16.221
tors. eta vs tors. theta energy: -16.628
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: 2
=====================================
Write number: 182
Temperature: 1.028571
Total energy: -335.927878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.927878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.113457 (E_RNA)
where:
Base-Base interactions energy: -240.800
where: short stacking energy: -97.008
Base-Backbone interact. energy: -1.172
local terms energy: -94.141389
where:
bonds (distance) C4'-P energy: -17.264
bonds (distance) P-C4' energy: -17.623
flat angles C4'-P-C4' energy: -21.368
flat angles P-C4'-P energy: -15.388
tors. eta vs tors. theta energy: -22.499
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 182
Temperature: 1.092857
Total energy: -304.376846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.376846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.449364 (E_RNA)
where:
Base-Base interactions energy: -212.417
where: short stacking energy: -82.316
Base-Backbone interact. energy: -0.931
local terms energy: -91.100978
where:
bonds (distance) C4'-P energy: -17.624
bonds (distance) P-C4' energy: -19.580
flat angles C4'-P-C4' energy: -18.336
flat angles P-C4'-P energy: -11.745
tors. eta vs tors. theta energy: -23.816
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: 182
Temperature: 1.157143
Total energy: -279.934876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.934876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.044354 (E_RNA)
where:
Base-Base interactions energy: -200.558
where: short stacking energy: -75.142
Base-Backbone interact. energy: 0.686
local terms energy: -80.172778
where:
bonds (distance) C4'-P energy: -19.930
bonds (distance) P-C4' energy: -12.679
flat angles C4'-P-C4' energy: -19.316
flat angles P-C4'-P energy: -11.911
tors. eta vs tors. theta energy: -16.337
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: 1
=====================================
Write number: 182
Temperature: 1.221429
Total energy: -255.799400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.799400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.859067 (E_RNA)
where:
Base-Base interactions energy: -186.245
where: short stacking energy: -68.851
Base-Backbone interact. energy: -0.504
local terms energy: -69.110268
where:
bonds (distance) C4'-P energy: -14.391
bonds (distance) P-C4' energy: -14.819
flat angles C4'-P-C4' energy: -19.621
flat angles P-C4'-P energy: -9.881
tors. eta vs tors. theta energy: -10.398
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: 6
=====================================
Write number: 182
Temperature: 1.285714
Total energy: -227.924256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.924256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.440393 (E_RNA)
where:
Base-Base interactions energy: -165.054
where: short stacking energy: -60.827
Base-Backbone interact. energy: 0.777
local terms energy: -64.163401
where:
bonds (distance) C4'-P energy: -13.165
bonds (distance) P-C4' energy: -13.201
flat angles C4'-P-C4' energy: -14.765
flat angles P-C4'-P energy: -12.130
tors. eta vs tors. theta energy: -10.902
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: 8, replica: 7
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -205.652053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.652053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.443343 (E_RNA)
where:
Base-Base interactions energy: -142.838
where: short stacking energy: -59.382
Base-Backbone interact. energy: 0.450
local terms energy: -74.054918
where:
bonds (distance) C4'-P energy: -18.158
bonds (distance) P-C4' energy: -13.440
flat angles C4'-P-C4' energy: -18.107
flat angles P-C4'-P energy: -12.413
tors. eta vs tors. theta energy: -11.937
Dist. restrs. and SS energy: 10.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -320.921508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.921508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.956546 (E_RNA)
where:
Base-Base interactions energy: -225.280
where: short stacking energy: -85.462
Base-Backbone interact. energy: -0.158
local terms energy: -95.518763
where:
bonds (distance) C4'-P energy: -18.648
bonds (distance) P-C4' energy: -22.923
flat angles C4'-P-C4' energy: -17.999
flat angles P-C4'-P energy: -13.236
tors. eta vs tors. theta energy: -22.712
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: 183
Temperature: 0.964286
Total energy: -341.542721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.542721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.882717 (E_RNA)
where:
Base-Base interactions energy: -246.647
where: short stacking energy: -96.935
Base-Backbone interact. energy: -0.730
local terms energy: -94.505381
where:
bonds (distance) C4'-P energy: -20.863
bonds (distance) P-C4' energy: -21.679
flat angles C4'-P-C4' energy: -15.225
flat angles P-C4'-P energy: -11.136
tors. eta vs tors. theta energy: -25.604
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 183
Temperature: 1.028571
Total energy: -313.530199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.530199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.720555 (E_RNA)
where:
Base-Base interactions energy: -223.329
where: short stacking energy: -82.758
Base-Backbone interact. energy: -0.478
local terms energy: -89.914002
where:
bonds (distance) C4'-P energy: -16.193
bonds (distance) P-C4' energy: -15.372
flat angles C4'-P-C4' energy: -21.670
flat angles P-C4'-P energy: -16.274
tors. eta vs tors. theta energy: -20.405
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 183
Temperature: 1.092857
Total energy: -282.439111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.439111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.603879 (E_RNA)
where:
Base-Base interactions energy: -213.689
where: short stacking energy: -79.151
Base-Backbone interact. energy: -0.908
local terms energy: -68.006058
where:
bonds (distance) C4'-P energy: -13.887
bonds (distance) P-C4' energy: -18.203
flat angles C4'-P-C4' energy: -15.362
flat angles P-C4'-P energy: -5.503
tors. eta vs tors. theta energy: -15.051
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: 5
=====================================
Write number: 183
Temperature: 1.157143
Total energy: -302.744129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.744129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.037658 (E_RNA)
where:
Base-Base interactions energy: -217.174
where: short stacking energy: -83.475
Base-Backbone interact. energy: -0.388
local terms energy: -85.475264
where:
bonds (distance) C4'-P energy: -19.071
bonds (distance) P-C4' energy: -16.659
flat angles C4'-P-C4' energy: -17.832
flat angles P-C4'-P energy: -10.976
tors. eta vs tors. theta energy: -20.938
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: 6, replica: 1
=====================================
Write number: 183
Temperature: 1.221429
Total energy: -269.731000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.731000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.826734 (E_RNA)
where:
Base-Base interactions energy: -195.708
where: short stacking energy: -73.212
Base-Backbone interact. energy: -0.147
local terms energy: -73.972010
where:
bonds (distance) C4'-P energy: -4.855
bonds (distance) P-C4' energy: -23.930
flat angles C4'-P-C4' energy: -16.755
flat angles P-C4'-P energy: -13.239
tors. eta vs tors. theta energy: -15.194
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: 6
=====================================
Write number: 183
Temperature: 1.285714
Total energy: -236.342837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.342837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.368969 (E_RNA)
where:
Base-Base interactions energy: -158.384
where: short stacking energy: -56.788
Base-Backbone interact. energy: 2.202
local terms energy: -80.187623
where:
bonds (distance) C4'-P energy: -22.079
bonds (distance) P-C4' energy: -19.490
flat angles C4'-P-C4' energy: -14.714
flat angles P-C4'-P energy: -9.293
tors. eta vs tors. theta energy: -14.611
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: 8, replica: 7
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -217.307584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.307584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.583432 (E_RNA)
where:
Base-Base interactions energy: -152.921
where: short stacking energy: -56.494
Base-Backbone interact. energy: 0.008
local terms energy: -69.670419
where:
bonds (distance) C4'-P energy: -12.260
bonds (distance) P-C4' energy: -13.985
flat angles C4'-P-C4' energy: -18.370
flat angles P-C4'-P energy: -10.996
tors. eta vs tors. theta energy: -14.060
Dist. restrs. and SS energy: 5.276 (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: 184
Temperature: 0.900000
Total energy: -334.258398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.258398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.368625 (E_RNA)
where:
Base-Base interactions energy: -230.984
where: short stacking energy: -83.888
Base-Backbone interact. energy: -0.549
local terms energy: -102.835652
where:
bonds (distance) C4'-P energy: -22.489
bonds (distance) P-C4' energy: -22.694
flat angles C4'-P-C4' energy: -18.573
flat angles P-C4'-P energy: -15.042
tors. eta vs tors. theta energy: -24.037
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 184
Temperature: 0.964286
Total energy: -314.382813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.382813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.450956 (E_RNA)
where:
Base-Base interactions energy: -222.439
where: short stacking energy: -87.886
Base-Backbone interact. energy: -0.523
local terms energy: -91.488448
where:
bonds (distance) C4'-P energy: -13.733
bonds (distance) P-C4' energy: -17.772
flat angles C4'-P-C4' energy: -20.969
flat angles P-C4'-P energy: -15.279
tors. eta vs tors. theta energy: -23.736
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: 184
Temperature: 1.028571
Total energy: -312.767180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.767180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.880343 (E_RNA)
where:
Base-Base interactions energy: -226.072
where: short stacking energy: -86.054
Base-Backbone interact. energy: -0.900
local terms energy: -85.908590
where:
bonds (distance) C4'-P energy: -15.652
bonds (distance) P-C4' energy: -16.257
flat angles C4'-P-C4' energy: -18.331
flat angles P-C4'-P energy: -14.456
tors. eta vs tors. theta energy: -21.212
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: 4
=====================================
Write number: 184
Temperature: 1.092857
Total energy: -277.728497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.728497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.861643 (E_RNA)
where:
Base-Base interactions energy: -202.382
where: short stacking energy: -71.001
Base-Backbone interact. energy: 0.547
local terms energy: -76.026225
where:
bonds (distance) C4'-P energy: -14.854
bonds (distance) P-C4' energy: -20.090
flat angles C4'-P-C4' energy: -15.622
flat angles P-C4'-P energy: -10.633
tors. eta vs tors. theta energy: -14.827
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: 5
=====================================
Write number: 184
Temperature: 1.157143
Total energy: -307.554677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.554677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.599379 (E_RNA)
where:
Base-Base interactions energy: -223.401
where: short stacking energy: -84.844
Base-Backbone interact. energy: 0.857
local terms energy: -85.055665
where:
bonds (distance) C4'-P energy: -17.605
bonds (distance) P-C4' energy: -20.079
flat angles C4'-P-C4' energy: -17.745
flat angles P-C4'-P energy: -7.706
tors. eta vs tors. theta energy: -21.920
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: 184
Temperature: 1.221429
Total energy: -276.309424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.309424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.551160 (E_RNA)
where:
Base-Base interactions energy: -200.644
where: short stacking energy: -82.665
Base-Backbone interact. energy: -0.787
local terms energy: -75.120220
where:
bonds (distance) C4'-P energy: -13.472
bonds (distance) P-C4' energy: -17.728
flat angles C4'-P-C4' energy: -17.094
flat angles P-C4'-P energy: -6.743
tors. eta vs tors. theta energy: -20.083
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: 184
Temperature: 1.285714
Total energy: -245.817949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.817949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.044421 (E_RNA)
where:
Base-Base interactions energy: -174.864
where: short stacking energy: -62.254
Base-Backbone interact. energy: 1.892
local terms energy: -73.072908
where:
bonds (distance) C4'-P energy: -15.324
bonds (distance) P-C4' energy: -18.759
flat angles C4'-P-C4' energy: -13.223
flat angles P-C4'-P energy: -10.602
tors. eta vs tors. theta energy: -15.165
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: 7
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -192.681570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.681570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.423774 (E_RNA)
where:
Base-Base interactions energy: -151.893
where: short stacking energy: -63.197
Base-Backbone interact. energy: 0.185
local terms energy: -48.715877
where:
bonds (distance) C4'-P energy: -8.713
bonds (distance) P-C4' energy: -13.439
flat angles C4'-P-C4' energy: -9.404
flat angles P-C4'-P energy: -5.993
tors. eta vs tors. theta energy: -11.166
Dist. restrs. and SS energy: 7.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -341.030204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.030204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.135408 (E_RNA)
where:
Base-Base interactions energy: -237.151
where: short stacking energy: -98.278
Base-Backbone interact. energy: -0.629
local terms energy: -103.355950
where:
bonds (distance) C4'-P energy: -20.846
bonds (distance) P-C4' energy: -19.284
flat angles C4'-P-C4' energy: -21.507
flat angles P-C4'-P energy: -13.345
tors. eta vs tors. theta energy: -28.374
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: 3
=====================================
Write number: 185
Temperature: 0.964286
Total energy: -304.023341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.023341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.028998 (E_RNA)
where:
Base-Base interactions energy: -218.107
where: short stacking energy: -77.800
Base-Backbone interact. energy: -0.971
local terms energy: -84.950696
where:
bonds (distance) C4'-P energy: -15.010
bonds (distance) P-C4' energy: -18.939
flat angles C4'-P-C4' energy: -21.043
flat angles P-C4'-P energy: -12.421
tors. eta vs tors. theta energy: -17.537
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 185
Temperature: 1.028571
Total energy: -325.729327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.729327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.858708 (E_RNA)
where:
Base-Base interactions energy: -232.127
where: short stacking energy: -92.926
Base-Backbone interact. energy: 3.192
local terms energy: -96.922958
where:
bonds (distance) C4'-P energy: -22.145
bonds (distance) P-C4' energy: -21.161
flat angles C4'-P-C4' energy: -17.096
flat angles P-C4'-P energy: -13.556
tors. eta vs tors. theta energy: -22.965
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: 5
=====================================
Write number: 185
Temperature: 1.092857
Total energy: -312.954324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.954324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.024776 (E_RNA)
where:
Base-Base interactions energy: -217.597
where: short stacking energy: -88.459
Base-Backbone interact. energy: -1.284
local terms energy: -94.143625
where:
bonds (distance) C4'-P energy: -17.924
bonds (distance) P-C4' energy: -19.803
flat angles C4'-P-C4' energy: -21.772
flat angles P-C4'-P energy: -9.744
tors. eta vs tors. theta energy: -24.901
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: 4
=====================================
Write number: 185
Temperature: 1.157143
Total energy: -281.695881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.695881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.718108 (E_RNA)
where:
Base-Base interactions energy: -197.987
where: short stacking energy: -74.778
Base-Backbone interact. energy: 0.411
local terms energy: -84.142684
where:
bonds (distance) C4'-P energy: -15.769
bonds (distance) P-C4' energy: -21.525
flat angles C4'-P-C4' energy: -17.677
flat angles P-C4'-P energy: -10.994
tors. eta vs tors. theta energy: -18.177
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: 185
Temperature: 1.221429
Total energy: -266.566992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.566992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.844442 (E_RNA)
where:
Base-Base interactions energy: -182.937
where: short stacking energy: -67.636
Base-Backbone interact. energy: -0.662
local terms energy: -83.245325
where:
bonds (distance) C4'-P energy: -18.490
bonds (distance) P-C4' energy: -16.652
flat angles C4'-P-C4' energy: -21.219
flat angles P-C4'-P energy: -10.770
tors. eta vs tors. theta energy: -16.114
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 185
Temperature: 1.285714
Total energy: -246.020898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.020898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.108740 (E_RNA)
where:
Base-Base interactions energy: -171.266
where: short stacking energy: -65.777
Base-Backbone interact. energy: -0.069
local terms energy: -74.773982
where:
bonds (distance) C4'-P energy: -11.507
bonds (distance) P-C4' energy: -15.498
flat angles C4'-P-C4' energy: -21.482
flat angles P-C4'-P energy: -9.165
tors. eta vs tors. theta energy: -17.122
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: 8, replica: 7
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -189.001246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.001246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.687840 (E_RNA)
where:
Base-Base interactions energy: -132.177
where: short stacking energy: -52.773
Base-Backbone interact. energy: -1.190
local terms energy: -62.320871
where:
bonds (distance) C4'-P energy: -10.967
bonds (distance) P-C4' energy: -21.599
flat angles C4'-P-C4' energy: -17.723
flat angles P-C4'-P energy: -4.447
tors. eta vs tors. theta energy: -7.585
Dist. restrs. and SS energy: 6.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -339.549799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.549799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.874507 (E_RNA)
where:
Base-Base interactions energy: -235.470
where: short stacking energy: -98.983
Base-Backbone interact. energy: -1.130
local terms energy: -103.274141
where:
bonds (distance) C4'-P energy: -19.034
bonds (distance) P-C4' energy: -23.805
flat angles C4'-P-C4' energy: -21.101
flat angles P-C4'-P energy: -14.208
tors. eta vs tors. theta energy: -25.126
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: 3
=====================================
Write number: 186
Temperature: 0.964286
Total energy: -308.557922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.557922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.682199 (E_RNA)
where:
Base-Base interactions energy: -212.938
where: short stacking energy: -77.052
Base-Backbone interact. energy: -0.292
local terms energy: -95.452376
where:
bonds (distance) C4'-P energy: -16.301
bonds (distance) P-C4' energy: -23.325
flat angles C4'-P-C4' energy: -18.029
flat angles P-C4'-P energy: -17.369
tors. eta vs tors. theta energy: -20.428
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: 186
Temperature: 1.028571
Total energy: -329.353887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.353887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.831603 (E_RNA)
where:
Base-Base interactions energy: -230.149
where: short stacking energy: -87.777
Base-Backbone interact. energy: 0.670
local terms energy: -100.351966
where:
bonds (distance) C4'-P energy: -20.617
bonds (distance) P-C4' energy: -16.971
flat angles C4'-P-C4' energy: -18.832
flat angles P-C4'-P energy: -18.933
tors. eta vs tors. theta energy: -24.999
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 186
Temperature: 1.092857
Total energy: -314.715014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.715014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.843124 (E_RNA)
where:
Base-Base interactions energy: -226.682
where: short stacking energy: -90.957
Base-Backbone interact. energy: 1.221
local terms energy: -89.382188
where:
bonds (distance) C4'-P energy: -14.532
bonds (distance) P-C4' energy: -15.857
flat angles C4'-P-C4' energy: -19.659
flat angles P-C4'-P energy: -17.097
tors. eta vs tors. theta energy: -22.237
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: 4
=====================================
Write number: 186
Temperature: 1.157143
Total energy: -295.009038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.009038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.074416 (E_RNA)
where:
Base-Base interactions energy: -215.358
where: short stacking energy: -81.752
Base-Backbone interact. energy: 1.372
local terms energy: -81.088246
where:
bonds (distance) C4'-P energy: -16.283
bonds (distance) P-C4' energy: -19.997
flat angles C4'-P-C4' energy: -18.764
flat angles P-C4'-P energy: -7.462
tors. eta vs tors. theta energy: -18.581
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 186
Temperature: 1.221429
Total energy: -271.451156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.451156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.514262 (E_RNA)
where:
Base-Base interactions energy: -187.145
where: short stacking energy: -62.058
Base-Backbone interact. energy: 0.227
local terms energy: -84.595454
where:
bonds (distance) C4'-P energy: -18.627
bonds (distance) P-C4' energy: -18.406
flat angles C4'-P-C4' energy: -21.688
flat angles P-C4'-P energy: -10.511
tors. eta vs tors. theta energy: -15.364
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 186
Temperature: 1.285714
Total energy: -242.155115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.155115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.457869 (E_RNA)
where:
Base-Base interactions energy: -165.060
where: short stacking energy: -52.837
Base-Backbone interact. energy: -0.186
local terms energy: -77.212267
where:
bonds (distance) C4'-P energy: -13.970
bonds (distance) P-C4' energy: -18.311
flat angles C4'-P-C4' energy: -19.890
flat angles P-C4'-P energy: -11.415
tors. eta vs tors. theta energy: -13.627
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: 8, replica: 7
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -187.692310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.692310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.721252 (E_RNA)
where:
Base-Base interactions energy: -132.571
where: short stacking energy: -55.400
Base-Backbone interact. energy: -0.353
local terms energy: -61.797068
where:
bonds (distance) C4'-P energy: -17.999
bonds (distance) P-C4' energy: -16.263
flat angles C4'-P-C4' energy: -13.128
flat angles P-C4'-P energy: -10.966
tors. eta vs tors. theta energy: -3.441
Dist. restrs. and SS energy: 7.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -337.778955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.778955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.905459 (E_RNA)
where:
Base-Base interactions energy: -240.733
where: short stacking energy: -99.932
Base-Backbone interact. energy: -0.066
local terms energy: -97.105819
where:
bonds (distance) C4'-P energy: -14.524
bonds (distance) P-C4' energy: -18.906
flat angles C4'-P-C4' energy: -22.751
flat angles P-C4'-P energy: -14.979
tors. eta vs tors. theta energy: -25.947
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 187
Temperature: 0.964286
Total energy: -330.432357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.432357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.600031 (E_RNA)
where:
Base-Base interactions energy: -245.686
where: short stacking energy: -93.812
Base-Backbone interact. energy: -1.137
local terms energy: -83.776718
where:
bonds (distance) C4'-P energy: -14.708
bonds (distance) P-C4' energy: -17.977
flat angles C4'-P-C4' energy: -19.010
flat angles P-C4'-P energy: -9.946
tors. eta vs tors. theta energy: -22.136
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: 187
Temperature: 1.028571
Total energy: -312.811305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.811305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.109848 (E_RNA)
where:
Base-Base interactions energy: -226.341
where: short stacking energy: -86.013
Base-Backbone interact. energy: -0.735
local terms energy: -86.033763
where:
bonds (distance) C4'-P energy: -16.938
bonds (distance) P-C4' energy: -17.529
flat angles C4'-P-C4' energy: -14.895
flat angles P-C4'-P energy: -15.202
tors. eta vs tors. theta energy: -21.470
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 187
Temperature: 1.092857
Total energy: -317.660261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.660261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.687006 (E_RNA)
where:
Base-Base interactions energy: -234.842
where: short stacking energy: -93.439
Base-Backbone interact. energy: 1.052
local terms energy: -83.896641
where:
bonds (distance) C4'-P energy: -17.889
bonds (distance) P-C4' energy: -15.555
flat angles C4'-P-C4' energy: -15.104
flat angles P-C4'-P energy: -13.163
tors. eta vs tors. theta energy: -22.185
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: 187
Temperature: 1.157143
Total energy: -271.641004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.641004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.750649 (E_RNA)
where:
Base-Base interactions energy: -191.622
where: short stacking energy: -70.404
Base-Backbone interact. energy: 0.005
local terms energy: -80.133594
where:
bonds (distance) C4'-P energy: -17.725
bonds (distance) P-C4' energy: -15.622
flat angles C4'-P-C4' energy: -19.236
flat angles P-C4'-P energy: -14.163
tors. eta vs tors. theta energy: -13.388
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: 6, replica: 6
=====================================
Write number: 187
Temperature: 1.221429
Total energy: -247.011732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.011732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.166483 (E_RNA)
where:
Base-Base interactions energy: -176.866
where: short stacking energy: -63.803
Base-Backbone interact. energy: -0.475
local terms energy: -69.824931
where:
bonds (distance) C4'-P energy: -16.503
bonds (distance) P-C4' energy: -13.940
flat angles C4'-P-C4' energy: -14.251
flat angles P-C4'-P energy: -14.790
tors. eta vs tors. theta energy: -10.341
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 187
Temperature: 1.285714
Total energy: -257.966822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.966822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.141687 (E_RNA)
where:
Base-Base interactions energy: -186.963
where: short stacking energy: -63.366
Base-Backbone interact. energy: -0.528
local terms energy: -70.650512
where:
bonds (distance) C4'-P energy: -17.605
bonds (distance) P-C4' energy: -15.718
flat angles C4'-P-C4' energy: -17.431
flat angles P-C4'-P energy: -6.631
tors. eta vs tors. theta energy: -13.265
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -212.056671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.056671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.818848 (E_RNA)
where:
Base-Base interactions energy: -135.058
where: short stacking energy: -64.436
Base-Backbone interact. energy: -0.517
local terms energy: -79.243403
where:
bonds (distance) C4'-P energy: -14.374
bonds (distance) P-C4' energy: -19.946
flat angles C4'-P-C4' energy: -19.219
flat angles P-C4'-P energy: -14.851
tors. eta vs tors. theta energy: -10.854
Dist. restrs. and SS energy: 2.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -331.822258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.822258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.894559 (E_RNA)
where:
Base-Base interactions energy: -244.491
where: short stacking energy: -97.102
Base-Backbone interact. energy: -0.607
local terms energy: -86.796120
where:
bonds (distance) C4'-P energy: -15.617
bonds (distance) P-C4' energy: -19.775
flat angles C4'-P-C4' energy: -18.498
flat angles P-C4'-P energy: -13.115
tors. eta vs tors. theta energy: -19.792
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: 188
Temperature: 0.964286
Total energy: -320.465327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.465327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.585305 (E_RNA)
where:
Base-Base interactions energy: -228.747
where: short stacking energy: -92.281
Base-Backbone interact. energy: -0.483
local terms energy: -91.355366
where:
bonds (distance) C4'-P energy: -18.806
bonds (distance) P-C4' energy: -20.192
flat angles C4'-P-C4' energy: -18.447
flat angles P-C4'-P energy: -12.112
tors. eta vs tors. theta energy: -21.799
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: 5
=====================================
Write number: 188
Temperature: 1.028571
Total energy: -307.845433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.845433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.931170 (E_RNA)
where:
Base-Base interactions energy: -218.419
where: short stacking energy: -85.755
Base-Backbone interact. energy: 0.402
local terms energy: -89.914364
where:
bonds (distance) C4'-P energy: -16.639
bonds (distance) P-C4' energy: -19.935
flat angles C4'-P-C4' energy: -17.472
flat angles P-C4'-P energy: -12.883
tors. eta vs tors. theta energy: -22.985
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: 3
=====================================
Write number: 188
Temperature: 1.092857
Total energy: -303.537623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.537623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.890999 (E_RNA)
where:
Base-Base interactions energy: -223.053
where: short stacking energy: -80.185
Base-Backbone interact. energy: -0.199
local terms energy: -80.638985
where:
bonds (distance) C4'-P energy: -12.063
bonds (distance) P-C4' energy: -16.901
flat angles C4'-P-C4' energy: -19.459
flat angles P-C4'-P energy: -15.261
tors. eta vs tors. theta energy: -16.955
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 188
Temperature: 1.157143
Total energy: -288.329183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.329183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.409163 (E_RNA)
where:
Base-Base interactions energy: -211.129
where: short stacking energy: -81.292
Base-Backbone interact. energy: 1.093
local terms energy: -78.372590
where:
bonds (distance) C4'-P energy: -17.249
bonds (distance) P-C4' energy: -17.381
flat angles C4'-P-C4' energy: -15.566
flat angles P-C4'-P energy: -15.002
tors. eta vs tors. theta energy: -13.176
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 188
Temperature: 1.221429
Total energy: -245.747952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.747952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.952109 (E_RNA)
where:
Base-Base interactions energy: -161.395
where: short stacking energy: -61.683
Base-Backbone interact. energy: -0.050
local terms energy: -84.507674
where:
bonds (distance) C4'-P energy: -18.175
bonds (distance) P-C4' energy: -18.157
flat angles C4'-P-C4' energy: -19.315
flat angles P-C4'-P energy: -13.874
tors. eta vs tors. theta energy: -14.986
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: 7, replica: 1
=====================================
Write number: 188
Temperature: 1.285714
Total energy: -256.424475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.424475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.553445 (E_RNA)
where:
Base-Base interactions energy: -190.184
where: short stacking energy: -65.899
Base-Backbone interact. energy: 2.499
local terms energy: -68.868463
where:
bonds (distance) C4'-P energy: -12.436
bonds (distance) P-C4' energy: -18.052
flat angles C4'-P-C4' energy: -14.398
flat angles P-C4'-P energy: -9.854
tors. eta vs tors. theta energy: -14.129
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: 7
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -205.664124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.664124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.821260 (E_RNA)
where:
Base-Base interactions energy: -128.482
where: short stacking energy: -53.324
Base-Backbone interact. energy: -0.376
local terms energy: -79.963293
where:
bonds (distance) C4'-P energy: -13.275
bonds (distance) P-C4' energy: -18.497
flat angles C4'-P-C4' energy: -20.887
flat angles P-C4'-P energy: -12.740
tors. eta vs tors. theta energy: -14.564
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: 1, replica: 8
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -334.532000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.532000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.841959 (E_RNA)
where:
Base-Base interactions energy: -238.616
where: short stacking energy: -94.914
Base-Backbone interact. energy: -0.344
local terms energy: -95.882627
where:
bonds (distance) C4'-P energy: -19.260
bonds (distance) P-C4' energy: -18.378
flat angles C4'-P-C4' energy: -23.462
flat angles P-C4'-P energy: -13.221
tors. eta vs tors. theta energy: -21.560
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: 2
=====================================
Write number: 189
Temperature: 0.964286
Total energy: -326.556310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.556310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.724736 (E_RNA)
where:
Base-Base interactions energy: -232.251
where: short stacking energy: -90.074
Base-Backbone interact. energy: -0.865
local terms energy: -93.608488
where:
bonds (distance) C4'-P energy: -20.199
bonds (distance) P-C4' energy: -18.256
flat angles C4'-P-C4' energy: -18.897
flat angles P-C4'-P energy: -12.683
tors. eta vs tors. theta energy: -23.574
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: 5
=====================================
Write number: 189
Temperature: 1.028571
Total energy: -322.093151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.093151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.121088 (E_RNA)
where:
Base-Base interactions energy: -229.636
where: short stacking energy: -91.699
Base-Backbone interact. energy: -0.323
local terms energy: -92.161805
where:
bonds (distance) C4'-P energy: -19.335
bonds (distance) P-C4' energy: -19.512
flat angles C4'-P-C4' energy: -20.846
flat angles P-C4'-P energy: -10.642
tors. eta vs tors. theta energy: -21.827
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: 3
=====================================
Write number: 189
Temperature: 1.092857
Total energy: -298.528509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.528509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.839941 (E_RNA)
where:
Base-Base interactions energy: -222.417
where: short stacking energy: -80.139
Base-Backbone interact. energy: -0.818
local terms energy: -75.604683
where:
bonds (distance) C4'-P energy: -14.293
bonds (distance) P-C4' energy: -10.990
flat angles C4'-P-C4' energy: -24.183
flat angles P-C4'-P energy: -10.789
tors. eta vs tors. theta energy: -15.349
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 189
Temperature: 1.157143
Total energy: -282.753164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.753164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.922438 (E_RNA)
where:
Base-Base interactions energy: -200.390
where: short stacking energy: -74.651
Base-Backbone interact. energy: -0.003
local terms energy: -82.530051
where:
bonds (distance) C4'-P energy: -18.458
bonds (distance) P-C4' energy: -18.365
flat angles C4'-P-C4' energy: -16.692
flat angles P-C4'-P energy: -12.099
tors. eta vs tors. theta energy: -16.917
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: 189
Temperature: 1.221429
Total energy: -246.396659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.396659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.945101 (E_RNA)
where:
Base-Base interactions energy: -178.676
where: short stacking energy: -60.639
Base-Backbone interact. energy: -0.578
local terms energy: -67.691186
where:
bonds (distance) C4'-P energy: -17.778
bonds (distance) P-C4' energy: -17.237
flat angles C4'-P-C4' energy: -15.626
flat angles P-C4'-P energy: -9.503
tors. eta vs tors. theta energy: -7.547
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 189
Temperature: 1.285714
Total energy: -221.382085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.382085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.512638 (E_RNA)
where:
Base-Base interactions energy: -161.167
where: short stacking energy: -58.878
Base-Backbone interact. energy: -0.926
local terms energy: -59.419655
where:
bonds (distance) C4'-P energy: -9.671
bonds (distance) P-C4' energy: -15.135
flat angles C4'-P-C4' energy: -12.300
flat angles P-C4'-P energy: -9.407
tors. eta vs tors. theta energy: -12.906
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -201.567431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.567431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.533164 (E_RNA)
where:
Base-Base interactions energy: -144.092
where: short stacking energy: -55.920
Base-Backbone interact. energy: 2.121
local terms energy: -61.562917
where:
bonds (distance) C4'-P energy: -13.904
bonds (distance) P-C4' energy: -10.218
flat angles C4'-P-C4' energy: -15.291
flat angles P-C4'-P energy: -10.350
tors. eta vs tors. theta energy: -11.800
Dist. restrs. and SS energy: 1.966 (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: 2
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -336.900835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.900835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.909031 (E_RNA)
where:
Base-Base interactions energy: -241.025
where: short stacking energy: -93.834
Base-Backbone interact. energy: 0.266
local terms energy: -96.150209
where:
bonds (distance) C4'-P energy: -21.114
bonds (distance) P-C4' energy: -16.747
flat angles C4'-P-C4' energy: -21.419
flat angles P-C4'-P energy: -13.626
tors. eta vs tors. theta energy: -23.243
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: 8
=====================================
Write number: 190
Temperature: 0.964286
Total energy: -339.458798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.458798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.474810 (E_RNA)
where:
Base-Base interactions energy: -241.122
where: short stacking energy: -96.698
Base-Backbone interact. energy: -0.457
local terms energy: -97.895661
where:
bonds (distance) C4'-P energy: -19.932
bonds (distance) P-C4' energy: -21.106
flat angles C4'-P-C4' energy: -17.788
flat angles P-C4'-P energy: -15.477
tors. eta vs tors. theta energy: -23.593
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 190
Temperature: 1.028571
Total energy: -322.812800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.812800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.900205 (E_RNA)
where:
Base-Base interactions energy: -231.757
where: short stacking energy: -90.913
Base-Backbone interact. energy: 1.351
local terms energy: -92.494142
where:
bonds (distance) C4'-P energy: -18.956
bonds (distance) P-C4' energy: -20.451
flat angles C4'-P-C4' energy: -20.423
flat angles P-C4'-P energy: -7.679
tors. eta vs tors. theta energy: -24.986
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: 190
Temperature: 1.092857
Total energy: -300.061032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.061032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.309214 (E_RNA)
where:
Base-Base interactions energy: -208.354
where: short stacking energy: -86.539
Base-Backbone interact. energy: -0.891
local terms energy: -91.063885
where:
bonds (distance) C4'-P energy: -14.085
bonds (distance) P-C4' energy: -17.402
flat angles C4'-P-C4' energy: -18.970
flat angles P-C4'-P energy: -14.943
tors. eta vs tors. theta energy: -25.663
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: 4
=====================================
Write number: 190
Temperature: 1.157143
Total energy: -283.598403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.598403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.638876 (E_RNA)
where:
Base-Base interactions energy: -196.041
where: short stacking energy: -71.907
Base-Backbone interact. energy: 0.546
local terms energy: -88.143595
where:
bonds (distance) C4'-P energy: -16.402
bonds (distance) P-C4' energy: -20.789
flat angles C4'-P-C4' energy: -20.922
flat angles P-C4'-P energy: -12.948
tors. eta vs tors. theta energy: -17.083
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 190
Temperature: 1.221429
Total energy: -275.068813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.068813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.083497 (E_RNA)
where:
Base-Base interactions energy: -196.028
where: short stacking energy: -75.893
Base-Backbone interact. energy: 0.340
local terms energy: -79.395944
where:
bonds (distance) C4'-P energy: -15.063
bonds (distance) P-C4' energy: -19.206
flat angles C4'-P-C4' energy: -16.440
flat angles P-C4'-P energy: -11.339
tors. eta vs tors. theta energy: -17.348
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 190
Temperature: 1.285714
Total energy: -226.412323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.412323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.032976 (E_RNA)
where:
Base-Base interactions energy: -164.324
where: short stacking energy: -59.108
Base-Backbone interact. energy: -0.137
local terms energy: -66.572322
where:
bonds (distance) C4'-P energy: -14.082
bonds (distance) P-C4' energy: -15.701
flat angles C4'-P-C4' energy: -17.585
flat angles P-C4'-P energy: -10.953
tors. eta vs tors. theta energy: -8.252
Dist. restrs. and SS energy: 4.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -196.005759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.005759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.637850 (E_RNA)
where:
Base-Base interactions energy: -128.726
where: short stacking energy: -54.433
Base-Backbone interact. energy: -0.658
local terms energy: -71.254003
where:
bonds (distance) C4'-P energy: -13.795
bonds (distance) P-C4' energy: -16.478
flat angles C4'-P-C4' energy: -21.913
flat angles P-C4'-P energy: -9.890
tors. eta vs tors. theta energy: -9.177
Dist. restrs. and SS energy: 4.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -335.036861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.036861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.185374 (E_RNA)
where:
Base-Base interactions energy: -237.647
where: short stacking energy: -90.363
Base-Backbone interact. energy: -1.357
local terms energy: -96.181129
where:
bonds (distance) C4'-P energy: -19.525
bonds (distance) P-C4' energy: -18.920
flat angles C4'-P-C4' energy: -20.967
flat angles P-C4'-P energy: -16.420
tors. eta vs tors. theta energy: -20.349
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: 2, replica: 5
=====================================
Write number: 191
Temperature: 0.964286
Total energy: -318.127873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.127873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.161519 (E_RNA)
where:
Base-Base interactions energy: -231.517
where: short stacking energy: -93.579
Base-Backbone interact. energy: -0.554
local terms energy: -86.091056
where:
bonds (distance) C4'-P energy: -18.283
bonds (distance) P-C4' energy: -16.687
flat angles C4'-P-C4' energy: -19.665
flat angles P-C4'-P energy: -7.868
tors. eta vs tors. theta energy: -23.588
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 191
Temperature: 1.028571
Total energy: -335.609122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.609122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.644020 (E_RNA)
where:
Base-Base interactions energy: -242.816
where: short stacking energy: -98.421
Base-Backbone interact. energy: -0.137
local terms energy: -92.691379
where:
bonds (distance) C4'-P energy: -15.316
bonds (distance) P-C4' energy: -19.778
flat angles C4'-P-C4' energy: -21.803
flat angles P-C4'-P energy: -11.211
tors. eta vs tors. theta energy: -24.583
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 191
Temperature: 1.092857
Total energy: -278.626709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.626709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.662710 (E_RNA)
where:
Base-Base interactions energy: -201.807
where: short stacking energy: -69.508
Base-Backbone interact. energy: -1.186
local terms energy: -75.670412
where:
bonds (distance) C4'-P energy: -12.227
bonds (distance) P-C4' energy: -18.770
flat angles C4'-P-C4' energy: -14.944
flat angles P-C4'-P energy: -12.003
tors. eta vs tors. theta energy: -17.727
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: 3
=====================================
Write number: 191
Temperature: 1.157143
Total energy: -297.575322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.575322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.680104 (E_RNA)
where:
Base-Base interactions energy: -214.342
where: short stacking energy: -85.520
Base-Backbone interact. energy: -0.395
local terms energy: -82.942936
where:
bonds (distance) C4'-P energy: -16.434
bonds (distance) P-C4' energy: -16.549
flat angles C4'-P-C4' energy: -15.030
flat angles P-C4'-P energy: -11.426
tors. eta vs tors. theta energy: -23.504
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: 191
Temperature: 1.221429
Total energy: -263.128973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.128973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.170936 (E_RNA)
where:
Base-Base interactions energy: -201.497
where: short stacking energy: -67.066
Base-Backbone interact. energy: 1.377
local terms energy: -63.051616
where:
bonds (distance) C4'-P energy: -13.854
bonds (distance) P-C4' energy: -11.697
flat angles C4'-P-C4' energy: -12.802
flat angles P-C4'-P energy: -6.934
tors. eta vs tors. theta energy: -17.765
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: 6
=====================================
Write number: 191
Temperature: 1.285714
Total energy: -239.013607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.013607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.921298 (E_RNA)
where:
Base-Base interactions energy: -172.057
where: short stacking energy: -60.903
Base-Backbone interact. energy: -0.322
local terms energy: -67.542249
where:
bonds (distance) C4'-P energy: -12.615
bonds (distance) P-C4' energy: -17.644
flat angles C4'-P-C4' energy: -13.259
flat angles P-C4'-P energy: -11.855
tors. eta vs tors. theta energy: -12.169
Dist. restrs. and SS energy: 0.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -190.046892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.046892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.251944 (E_RNA)
where:
Base-Base interactions energy: -137.338
where: short stacking energy: -50.606
Base-Backbone interact. energy: 0.220
local terms energy: -56.134000
where:
bonds (distance) C4'-P energy: -15.674
bonds (distance) P-C4' energy: -12.465
flat angles C4'-P-C4' energy: -12.330
flat angles P-C4'-P energy: -6.727
tors. eta vs tors. theta energy: -8.938
Dist. restrs. and SS energy: 3.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -341.043403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.043403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.075363 (E_RNA)
where:
Base-Base interactions energy: -250.118
where: short stacking energy: -95.512
Base-Backbone interact. energy: -0.478
local terms energy: -90.479843
where:
bonds (distance) C4'-P energy: -17.837
bonds (distance) P-C4' energy: -11.762
flat angles C4'-P-C4' energy: -23.412
flat angles P-C4'-P energy: -14.866
tors. eta vs tors. theta energy: -22.603
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: 192
Temperature: 0.964286
Total energy: -317.741156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.741156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.768394 (E_RNA)
where:
Base-Base interactions energy: -234.706
where: short stacking energy: -90.495
Base-Backbone interact. energy: -0.752
local terms energy: -82.310253
where:
bonds (distance) C4'-P energy: -14.817
bonds (distance) P-C4' energy: -17.954
flat angles C4'-P-C4' energy: -18.901
flat angles P-C4'-P energy: -8.443
tors. eta vs tors. theta energy: -22.195
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: 192
Temperature: 1.028571
Total energy: -337.850275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.850275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.866772 (E_RNA)
where:
Base-Base interactions energy: -240.047
where: short stacking energy: -93.304
Base-Backbone interact. energy: 0.183
local terms energy: -98.002453
where:
bonds (distance) C4'-P energy: -19.774
bonds (distance) P-C4' energy: -17.944
flat angles C4'-P-C4' energy: -22.567
flat angles P-C4'-P energy: -12.845
tors. eta vs tors. theta energy: -24.873
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: 4
=====================================
Write number: 192
Temperature: 1.092857
Total energy: -269.289262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.289262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.544491 (E_RNA)
where:
Base-Base interactions energy: -196.115
where: short stacking energy: -76.917
Base-Backbone interact. energy: 1.424
local terms energy: -74.853630
where:
bonds (distance) C4'-P energy: -14.286
bonds (distance) P-C4' energy: -15.890
flat angles C4'-P-C4' energy: -15.167
flat angles P-C4'-P energy: -12.990
tors. eta vs tors. theta energy: -16.521
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 192
Temperature: 1.157143
Total energy: -309.267398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.267398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.357693 (E_RNA)
where:
Base-Base interactions energy: -219.776
where: short stacking energy: -79.303
Base-Backbone interact. energy: -0.697
local terms energy: -88.884721
where:
bonds (distance) C4'-P energy: -15.195
bonds (distance) P-C4' energy: -19.446
flat angles C4'-P-C4' energy: -18.651
flat angles P-C4'-P energy: -15.030
tors. eta vs tors. theta energy: -20.563
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 192
Temperature: 1.221429
Total energy: -267.615307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.615307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.912666 (E_RNA)
where:
Base-Base interactions energy: -189.070
where: short stacking energy: -79.350
Base-Backbone interact. energy: 1.332
local terms energy: -80.173880
where:
bonds (distance) C4'-P energy: -15.327
bonds (distance) P-C4' energy: -18.969
flat angles C4'-P-C4' energy: -22.017
flat angles P-C4'-P energy: -7.663
tors. eta vs tors. theta energy: -16.198
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 192
Temperature: 1.285714
Total energy: -216.707237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.707237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.674516 (E_RNA)
where:
Base-Base interactions energy: -153.364
where: short stacking energy: -57.116
Base-Backbone interact. energy: -0.375
local terms energy: -64.935428
where:
bonds (distance) C4'-P energy: -17.292
bonds (distance) P-C4' energy: -15.748
flat angles C4'-P-C4' energy: -15.297
flat angles P-C4'-P energy: -7.015
tors. eta vs tors. theta energy: -9.584
Dist. restrs. and SS energy: 1.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -238.012766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.012766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.101384 (E_RNA)
where:
Base-Base interactions energy: -161.467
where: short stacking energy: -58.225
Base-Backbone interact. energy: -0.498
local terms energy: -76.136818
where:
bonds (distance) C4'-P energy: -12.548
bonds (distance) P-C4' energy: -18.028
flat angles C4'-P-C4' energy: -18.044
flat angles P-C4'-P energy: -14.768
tors. eta vs tors. theta energy: -12.748
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: 2
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -335.423542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.423542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.484083 (E_RNA)
where:
Base-Base interactions energy: -238.716
where: short stacking energy: -92.628
Base-Backbone interact. energy: 0.432
local terms energy: -97.200057
where:
bonds (distance) C4'-P energy: -16.621
bonds (distance) P-C4' energy: -17.510
flat angles C4'-P-C4' energy: -22.881
flat angles P-C4'-P energy: -15.620
tors. eta vs tors. theta energy: -24.568
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: 8
=====================================
Write number: 193
Temperature: 0.964286
Total energy: -341.372795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.372795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.401081 (E_RNA)
where:
Base-Base interactions energy: -253.652
where: short stacking energy: -98.924
Base-Backbone interact. energy: -0.594
local terms energy: -87.154940
where:
bonds (distance) C4'-P energy: -13.325
bonds (distance) P-C4' energy: -17.078
flat angles C4'-P-C4' energy: -21.032
flat angles P-C4'-P energy: -10.004
tors. eta vs tors. theta energy: -25.717
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: 5
=====================================
Write number: 193
Temperature: 1.028571
Total energy: -318.277851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.277851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.402765 (E_RNA)
where:
Base-Base interactions energy: -233.771
where: short stacking energy: -81.337
Base-Backbone interact. energy: 0.906
local terms energy: -85.537817
where:
bonds (distance) C4'-P energy: -15.888
bonds (distance) P-C4' energy: -16.711
flat angles C4'-P-C4' energy: -16.789
flat angles P-C4'-P energy: -15.360
tors. eta vs tors. theta energy: -20.790
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 193
Temperature: 1.092857
Total energy: -313.275461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.275461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.349922 (E_RNA)
where:
Base-Base interactions energy: -226.811
where: short stacking energy: -87.740
Base-Backbone interact. energy: -1.060
local terms energy: -85.479317
where:
bonds (distance) C4'-P energy: -17.882
bonds (distance) P-C4' energy: -13.705
flat angles C4'-P-C4' energy: -22.733
flat angles P-C4'-P energy: -11.041
tors. eta vs tors. theta energy: -20.119
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: 193
Temperature: 1.157143
Total energy: -277.499415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.499415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.627046 (E_RNA)
where:
Base-Base interactions energy: -197.210
where: short stacking energy: -71.889
Base-Backbone interact. energy: 2.398
local terms energy: -82.814593
where:
bonds (distance) C4'-P energy: -21.047
bonds (distance) P-C4' energy: -19.566
flat angles C4'-P-C4' energy: -20.620
flat angles P-C4'-P energy: -11.832
tors. eta vs tors. theta energy: -9.749
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 193
Temperature: 1.221429
Total energy: -270.977584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.977584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.332843 (E_RNA)
where:
Base-Base interactions energy: -188.676
where: short stacking energy: -76.640
Base-Backbone interact. energy: -1.056
local terms energy: -81.600098
where:
bonds (distance) C4'-P energy: -16.767
bonds (distance) P-C4' energy: -18.732
flat angles C4'-P-C4' energy: -15.872
flat angles P-C4'-P energy: -13.388
tors. eta vs tors. theta energy: -16.841
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: 7
=====================================
Write number: 193
Temperature: 1.285714
Total energy: -229.957993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.957993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.413747 (E_RNA)
where:
Base-Base interactions energy: -161.927
where: short stacking energy: -60.647
Base-Backbone interact. energy: -1.377
local terms energy: -70.109541
where:
bonds (distance) C4'-P energy: -16.764
bonds (distance) P-C4' energy: -14.304
flat angles C4'-P-C4' energy: -17.290
flat angles P-C4'-P energy: -8.243
tors. eta vs tors. theta energy: -13.509
Dist. restrs. and SS energy: 3.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -242.957282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.957282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.370408 (E_RNA)
where:
Base-Base interactions energy: -169.384
where: short stacking energy: -67.749
Base-Backbone interact. energy: -0.519
local terms energy: -73.466774
where:
bonds (distance) C4'-P energy: -20.631
bonds (distance) P-C4' energy: -15.173
flat angles C4'-P-C4' energy: -15.090
flat angles P-C4'-P energy: -9.345
tors. eta vs tors. theta energy: -13.227
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -345.290667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.290667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.436948 (E_RNA)
where:
Base-Base interactions energy: -250.070
where: short stacking energy: -103.512
Base-Backbone interact. energy: 1.737
local terms energy: -97.103853
where:
bonds (distance) C4'-P energy: -14.351
bonds (distance) P-C4' energy: -22.920
flat angles C4'-P-C4' energy: -22.579
flat angles P-C4'-P energy: -10.833
tors. eta vs tors. theta energy: -26.421
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: 2
=====================================
Write number: 194
Temperature: 0.964286
Total energy: -336.210794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.210794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.324476 (E_RNA)
where:
Base-Base interactions energy: -237.083
where: short stacking energy: -102.583
Base-Backbone interact. energy: -0.998
local terms energy: -98.242927
where:
bonds (distance) C4'-P energy: -18.345
bonds (distance) P-C4' energy: -18.093
flat angles C4'-P-C4' energy: -21.740
flat angles P-C4'-P energy: -14.086
tors. eta vs tors. theta energy: -25.979
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: 3
=====================================
Write number: 194
Temperature: 1.028571
Total energy: -309.333413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.333413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.489350 (E_RNA)
where:
Base-Base interactions energy: -223.909
where: short stacking energy: -83.075
Base-Backbone interact. energy: -0.423
local terms energy: -85.157219
where:
bonds (distance) C4'-P energy: -16.362
bonds (distance) P-C4' energy: -19.539
flat angles C4'-P-C4' energy: -17.215
flat angles P-C4'-P energy: -13.850
tors. eta vs tors. theta energy: -18.191
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 194
Temperature: 1.092857
Total energy: -312.376918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.376918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.495363 (E_RNA)
where:
Base-Base interactions energy: -223.520
where: short stacking energy: -80.770
Base-Backbone interact. energy: -0.630
local terms energy: -88.345318
where:
bonds (distance) C4'-P energy: -16.807
bonds (distance) P-C4' energy: -18.360
flat angles C4'-P-C4' energy: -19.579
flat angles P-C4'-P energy: -12.553
tors. eta vs tors. theta energy: -21.046
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: 1
=====================================
Write number: 194
Temperature: 1.157143
Total energy: -277.574614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.574614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.608394 (E_RNA)
where:
Base-Base interactions energy: -202.508
where: short stacking energy: -73.230
Base-Backbone interact. energy: 0.196
local terms energy: -75.296463
where:
bonds (distance) C4'-P energy: -7.565
bonds (distance) P-C4' energy: -17.670
flat angles C4'-P-C4' energy: -19.883
flat angles P-C4'-P energy: -13.262
tors. eta vs tors. theta energy: -16.916
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: 4
=====================================
Write number: 194
Temperature: 1.221429
Total energy: -262.815284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.815284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.879997 (E_RNA)
where:
Base-Base interactions energy: -193.486
where: short stacking energy: -70.670
Base-Backbone interact. energy: 0.907
local terms energy: -70.301821
where:
bonds (distance) C4'-P energy: -15.030
bonds (distance) P-C4' energy: -17.188
flat angles C4'-P-C4' energy: -15.841
flat angles P-C4'-P energy: -10.749
tors. eta vs tors. theta energy: -11.494
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: 194
Temperature: 1.285714
Total energy: -252.725837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.725837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.972430 (E_RNA)
where:
Base-Base interactions energy: -174.822
where: short stacking energy: -70.105
Base-Backbone interact. energy: -0.184
local terms energy: -77.965762
where:
bonds (distance) C4'-P energy: -14.268
bonds (distance) P-C4' energy: -21.645
flat angles C4'-P-C4' energy: -16.606
flat angles P-C4'-P energy: -11.974
tors. eta vs tors. theta energy: -13.472
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -228.819378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.819378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.944558 (E_RNA)
where:
Base-Base interactions energy: -162.851
where: short stacking energy: -57.683
Base-Backbone interact. energy: -1.056
local terms energy: -68.037947
where:
bonds (distance) C4'-P energy: -13.916
bonds (distance) P-C4' energy: -16.255
flat angles C4'-P-C4' energy: -15.458
flat angles P-C4'-P energy: -7.299
tors. eta vs tors. theta energy: -15.109
Dist. restrs. and SS energy: 3.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -344.525117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.525117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.547684 (E_RNA)
where:
Base-Base interactions energy: -252.022
where: short stacking energy: -98.826
Base-Backbone interact. energy: 0.417
local terms energy: -92.942893
where:
bonds (distance) C4'-P energy: -19.642
bonds (distance) P-C4' energy: -21.231
flat angles C4'-P-C4' energy: -20.225
flat angles P-C4'-P energy: -8.582
tors. eta vs tors. theta energy: -23.263
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: 195
Temperature: 0.964286
Total energy: -312.000543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.000543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.111645 (E_RNA)
where:
Base-Base interactions energy: -220.078
where: short stacking energy: -82.715
Base-Backbone interact. energy: 2.585
local terms energy: -94.618234
where:
bonds (distance) C4'-P energy: -16.926
bonds (distance) P-C4' energy: -22.103
flat angles C4'-P-C4' energy: -20.351
flat angles P-C4'-P energy: -14.073
tors. eta vs tors. theta energy: -21.166
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 195
Temperature: 1.028571
Total energy: -325.942824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.942824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.070883 (E_RNA)
where:
Base-Base interactions energy: -230.194
where: short stacking energy: -86.529
Base-Backbone interact. energy: -0.332
local terms energy: -95.545738
where:
bonds (distance) C4'-P energy: -23.168
bonds (distance) P-C4' energy: -16.973
flat angles C4'-P-C4' energy: -16.676
flat angles P-C4'-P energy: -13.227
tors. eta vs tors. theta energy: -25.501
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 195
Temperature: 1.092857
Total energy: -280.909849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.909849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.042475 (E_RNA)
where:
Base-Base interactions energy: -204.449
where: short stacking energy: -75.693
Base-Backbone interact. energy: -0.039
local terms energy: -76.554973
where:
bonds (distance) C4'-P energy: -15.456
bonds (distance) P-C4' energy: -18.146
flat angles C4'-P-C4' energy: -20.437
flat angles P-C4'-P energy: -6.575
tors. eta vs tors. theta energy: -15.941
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: 5
=====================================
Write number: 195
Temperature: 1.157143
Total energy: -289.273765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.273765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.558959 (E_RNA)
where:
Base-Base interactions energy: -199.393
where: short stacking energy: -76.167
Base-Backbone interact. energy: -0.447
local terms energy: -89.718637
where:
bonds (distance) C4'-P energy: -19.399
bonds (distance) P-C4' energy: -16.841
flat angles C4'-P-C4' energy: -19.548
flat angles P-C4'-P energy: -11.851
tors. eta vs tors. theta energy: -22.080
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: 6
=====================================
Write number: 195
Temperature: 1.221429
Total energy: -264.663590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.663590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.845963 (E_RNA)
where:
Base-Base interactions energy: -185.648
where: short stacking energy: -73.078
Base-Backbone interact. energy: 0.658
local terms energy: -79.856058
where:
bonds (distance) C4'-P energy: -9.871
bonds (distance) P-C4' energy: -20.652
flat angles C4'-P-C4' energy: -21.354
flat angles P-C4'-P energy: -8.325
tors. eta vs tors. theta energy: -19.655
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: 195
Temperature: 1.285714
Total energy: -265.909661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.909661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.002711 (E_RNA)
where:
Base-Base interactions energy: -199.301
where: short stacking energy: -72.508
Base-Backbone interact. energy: 2.088
local terms energy: -68.789495
where:
bonds (distance) C4'-P energy: -10.412
bonds (distance) P-C4' energy: -14.739
flat angles C4'-P-C4' energy: -19.296
flat angles P-C4'-P energy: -13.171
tors. eta vs tors. theta energy: -11.172
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -236.579930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.579930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.587871 (E_RNA)
where:
Base-Base interactions energy: -169.941
where: short stacking energy: -64.114
Base-Backbone interact. energy: -1.432
local terms energy: -66.214351
where:
bonds (distance) C4'-P energy: -11.965
bonds (distance) P-C4' energy: -14.477
flat angles C4'-P-C4' energy: -16.549
flat angles P-C4'-P energy: -8.588
tors. eta vs tors. theta energy: -14.634
Dist. restrs. and SS energy: 1.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -345.127838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.127838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.258657 (E_RNA)
where:
Base-Base interactions energy: -252.525
where: short stacking energy: -100.343
Base-Backbone interact. energy: -0.219
local terms energy: -92.514043
where:
bonds (distance) C4'-P energy: -15.522
bonds (distance) P-C4' energy: -20.201
flat angles C4'-P-C4' energy: -20.302
flat angles P-C4'-P energy: -11.427
tors. eta vs tors. theta energy: -25.062
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: 196
Temperature: 0.964286
Total energy: -323.249801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.249801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.340773 (E_RNA)
where:
Base-Base interactions energy: -234.705
where: short stacking energy: -91.889
Base-Backbone interact. energy: -0.504
local terms energy: -88.131916
where:
bonds (distance) C4'-P energy: -14.801
bonds (distance) P-C4' energy: -20.643
flat angles C4'-P-C4' energy: -19.500
flat angles P-C4'-P energy: -13.434
tors. eta vs tors. theta energy: -19.754
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: 196
Temperature: 1.028571
Total energy: -320.075335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.075335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.088021 (E_RNA)
where:
Base-Base interactions energy: -233.896
where: short stacking energy: -86.739
Base-Backbone interact. energy: 0.360
local terms energy: -86.551899
where:
bonds (distance) C4'-P energy: -16.643
bonds (distance) P-C4' energy: -18.421
flat angles C4'-P-C4' energy: -20.844
flat angles P-C4'-P energy: -8.827
tors. eta vs tors. theta energy: -21.816
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: 1
=====================================
Write number: 196
Temperature: 1.092857
Total energy: -296.110500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.110500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.325984 (E_RNA)
where:
Base-Base interactions energy: -217.340
where: short stacking energy: -83.025
Base-Backbone interact. energy: -0.332
local terms energy: -78.653478
where:
bonds (distance) C4'-P energy: -18.629
bonds (distance) P-C4' energy: -13.783
flat angles C4'-P-C4' energy: -19.156
flat angles P-C4'-P energy: -12.747
tors. eta vs tors. theta energy: -14.338
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 196
Temperature: 1.157143
Total energy: -300.839300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.839300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.004798 (E_RNA)
where:
Base-Base interactions energy: -209.707
where: short stacking energy: -79.953
Base-Backbone interact. energy: -0.032
local terms energy: -91.266218
where:
bonds (distance) C4'-P energy: -19.890
bonds (distance) P-C4' energy: -15.068
flat angles C4'-P-C4' energy: -19.292
flat angles P-C4'-P energy: -11.744
tors. eta vs tors. theta energy: -25.271
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: 6
=====================================
Write number: 196
Temperature: 1.221429
Total energy: -263.760215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.760215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.860420 (E_RNA)
where:
Base-Base interactions energy: -189.218
where: short stacking energy: -75.696
Base-Backbone interact. energy: -0.229
local terms energy: -74.413557
where:
bonds (distance) C4'-P energy: -13.007
bonds (distance) P-C4' energy: -17.353
flat angles C4'-P-C4' energy: -16.503
flat angles P-C4'-P energy: -10.074
tors. eta vs tors. theta energy: -17.477
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: 4
=====================================
Write number: 196
Temperature: 1.285714
Total energy: -258.608377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.608377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.754220 (E_RNA)
where:
Base-Base interactions energy: -192.249
where: short stacking energy: -70.363
Base-Backbone interact. energy: 0.860
local terms energy: -67.365617
where:
bonds (distance) C4'-P energy: -13.332
bonds (distance) P-C4' energy: -19.052
flat angles C4'-P-C4' energy: -12.018
flat angles P-C4'-P energy: -8.974
tors. eta vs tors. theta energy: -13.989
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -250.716975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.716975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.153115 (E_RNA)
where:
Base-Base interactions energy: -174.834
where: short stacking energy: -65.635
Base-Backbone interact. energy: -0.877
local terms energy: -75.442322
where:
bonds (distance) C4'-P energy: -17.108
bonds (distance) P-C4' energy: -18.988
flat angles C4'-P-C4' energy: -20.793
flat angles P-C4'-P energy: -5.249
tors. eta vs tors. theta energy: -13.305
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -340.314268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.314268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.632098 (E_RNA)
where:
Base-Base interactions energy: -247.520
where: short stacking energy: -96.931
Base-Backbone interact. energy: -0.535
local terms energy: -92.576591
where:
bonds (distance) C4'-P energy: -14.199
bonds (distance) P-C4' energy: -19.923
flat angles C4'-P-C4' energy: -22.861
flat angles P-C4'-P energy: -8.681
tors. eta vs tors. theta energy: -26.912
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: 2, replica: 2
=====================================
Write number: 197
Temperature: 0.964286
Total energy: -328.298768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.298768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.419469 (E_RNA)
where:
Base-Base interactions energy: -245.641
where: short stacking energy: -93.383
Base-Backbone interact. energy: -0.874
local terms energy: -81.904493
where:
bonds (distance) C4'-P energy: -10.086
bonds (distance) P-C4' energy: -19.642
flat angles C4'-P-C4' energy: -19.898
flat angles P-C4'-P energy: -11.502
tors. eta vs tors. theta energy: -20.776
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: 3
=====================================
Write number: 197
Temperature: 1.028571
Total energy: -315.737784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.737784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.747832 (E_RNA)
where:
Base-Base interactions energy: -233.607
where: short stacking energy: -93.465
Base-Backbone interact. energy: -1.205
local terms energy: -80.935680
where:
bonds (distance) C4'-P energy: -16.930
bonds (distance) P-C4' energy: -10.000
flat angles C4'-P-C4' energy: -18.111
flat angles P-C4'-P energy: -15.605
tors. eta vs tors. theta energy: -20.291
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: 5
=====================================
Write number: 197
Temperature: 1.092857
Total energy: -304.813167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.813167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.979662 (E_RNA)
where:
Base-Base interactions energy: -222.251
where: short stacking energy: -87.797
Base-Backbone interact. energy: -1.803
local terms energy: -80.925512
where:
bonds (distance) C4'-P energy: -15.387
bonds (distance) P-C4' energy: -9.822
flat angles C4'-P-C4' energy: -21.374
flat angles P-C4'-P energy: -10.834
tors. eta vs tors. theta energy: -23.508
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 197
Temperature: 1.157143
Total energy: -286.623683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.623683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.623683 (E_RNA)
where:
Base-Base interactions energy: -211.897
where: short stacking energy: -82.066
Base-Backbone interact. energy: -0.094
local terms energy: -74.633115
where:
bonds (distance) C4'-P energy: -17.852
bonds (distance) P-C4' energy: -13.323
flat angles C4'-P-C4' energy: -14.819
flat angles P-C4'-P energy: -12.044
tors. eta vs tors. theta energy: -16.595
Dist. restrs. and SS energy: -0.000 (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: 197
Temperature: 1.221429
Total energy: -268.323262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.323262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.500647 (E_RNA)
where:
Base-Base interactions energy: -195.545
where: short stacking energy: -73.973
Base-Backbone interact. energy: -0.035
local terms energy: -72.920424
where:
bonds (distance) C4'-P energy: -12.370
bonds (distance) P-C4' energy: -20.195
flat angles C4'-P-C4' energy: -16.539
flat angles P-C4'-P energy: -8.478
tors. eta vs tors. theta energy: -15.338
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: 6
=====================================
Write number: 197
Temperature: 1.285714
Total energy: -258.782958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.782958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.054644 (E_RNA)
where:
Base-Base interactions energy: -184.850
where: short stacking energy: -67.122
Base-Backbone interact. energy: 0.321
local terms energy: -74.525712
where:
bonds (distance) C4'-P energy: -20.930
bonds (distance) P-C4' energy: -14.251
flat angles C4'-P-C4' energy: -17.656
flat angles P-C4'-P energy: -4.274
tors. eta vs tors. theta energy: -17.416
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -239.007738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.007738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.342515 (E_RNA)
where:
Base-Base interactions energy: -165.313
where: short stacking energy: -64.260
Base-Backbone interact. energy: 0.481
local terms energy: -77.510905
where:
bonds (distance) C4'-P energy: -20.868
bonds (distance) P-C4' energy: -13.570
flat angles C4'-P-C4' energy: -21.527
flat angles P-C4'-P energy: -6.934
tors. eta vs tors. theta energy: -14.613
Dist. restrs. and SS energy: 3.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -330.170043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.170043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.174494 (E_RNA)
where:
Base-Base interactions energy: -244.320
where: short stacking energy: -83.918
Base-Backbone interact. energy: -0.438
local terms energy: -85.416633
where:
bonds (distance) C4'-P energy: -16.532
bonds (distance) P-C4' energy: -18.941
flat angles C4'-P-C4' energy: -18.618
flat angles P-C4'-P energy: -11.644
tors. eta vs tors. theta energy: -19.682
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 198
Temperature: 0.964286
Total energy: -320.014785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.014785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.403635 (E_RNA)
where:
Base-Base interactions energy: -224.856
where: short stacking energy: -87.689
Base-Backbone interact. energy: -0.293
local terms energy: -95.254942
where:
bonds (distance) C4'-P energy: -19.529
bonds (distance) P-C4' energy: -17.746
flat angles C4'-P-C4' energy: -17.849
flat angles P-C4'-P energy: -15.171
tors. eta vs tors. theta energy: -24.959
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 198
Temperature: 1.028571
Total energy: -325.456556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.456556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.522203 (E_RNA)
where:
Base-Base interactions energy: -224.869
where: short stacking energy: -97.781
Base-Backbone interact. energy: -0.912
local terms energy: -99.741294
where:
bonds (distance) C4'-P energy: -18.670
bonds (distance) P-C4' energy: -19.985
flat angles C4'-P-C4' energy: -19.853
flat angles P-C4'-P energy: -15.645
tors. eta vs tors. theta energy: -25.588
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: 198
Temperature: 1.092857
Total energy: -304.082934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.082934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.381551 (E_RNA)
where:
Base-Base interactions energy: -222.074
where: short stacking energy: -87.158
Base-Backbone interact. energy: -0.598
local terms energy: -81.709259
where:
bonds (distance) C4'-P energy: -13.397
bonds (distance) P-C4' energy: -19.319
flat angles C4'-P-C4' energy: -18.524
flat angles P-C4'-P energy: -12.949
tors. eta vs tors. theta energy: -17.521
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: 5, replica: 1
=====================================
Write number: 198
Temperature: 1.157143
Total energy: -285.442395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.442395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.744649 (E_RNA)
where:
Base-Base interactions energy: -204.770
where: short stacking energy: -74.207
Base-Backbone interact. energy: -0.392
local terms energy: -80.583062
where:
bonds (distance) C4'-P energy: -15.144
bonds (distance) P-C4' energy: -19.195
flat angles C4'-P-C4' energy: -17.339
flat angles P-C4'-P energy: -11.529
tors. eta vs tors. theta energy: -17.376
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 198
Temperature: 1.221429
Total energy: -261.676484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.676484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.721683 (E_RNA)
where:
Base-Base interactions energy: -184.687
where: short stacking energy: -63.950
Base-Backbone interact. energy: -1.822
local terms energy: -75.213100
where:
bonds (distance) C4'-P energy: -16.189
bonds (distance) P-C4' energy: -16.871
flat angles C4'-P-C4' energy: -17.939
flat angles P-C4'-P energy: -14.470
tors. eta vs tors. theta energy: -9.745
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: 6
=====================================
Write number: 198
Temperature: 1.285714
Total energy: -271.684165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.684165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.018854 (E_RNA)
where:
Base-Base interactions energy: -190.326
where: short stacking energy: -65.331
Base-Backbone interact. energy: -0.401
local terms energy: -81.291273
where:
bonds (distance) C4'-P energy: -13.198
bonds (distance) P-C4' energy: -23.433
flat angles C4'-P-C4' energy: -18.155
flat angles P-C4'-P energy: -11.633
tors. eta vs tors. theta energy: -14.872
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: 7
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -250.564091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.564091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.093602 (E_RNA)
where:
Base-Base interactions energy: -173.361
where: short stacking energy: -63.718
Base-Backbone interact. energy: -1.199
local terms energy: -78.533142
where:
bonds (distance) C4'-P energy: -12.736
bonds (distance) P-C4' energy: -16.332
flat angles C4'-P-C4' energy: -18.309
flat angles P-C4'-P energy: -13.692
tors. eta vs tors. theta energy: -17.464
Dist. restrs. and SS energy: 2.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -344.491267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.491267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.536873 (E_RNA)
where:
Base-Base interactions energy: -248.749
where: short stacking energy: -93.708
Base-Backbone interact. energy: -0.450
local terms energy: -95.338181
where:
bonds (distance) C4'-P energy: -19.372
bonds (distance) P-C4' energy: -19.363
flat angles C4'-P-C4' energy: -20.249
flat angles P-C4'-P energy: -13.387
tors. eta vs tors. theta energy: -22.966
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 199
Temperature: 0.964286
Total energy: -317.443285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.443285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.550000 (E_RNA)
where:
Base-Base interactions energy: -224.507
where: short stacking energy: -87.580
Base-Backbone interact. energy: -0.532
local terms energy: -92.511609
where:
bonds (distance) C4'-P energy: -16.922
bonds (distance) P-C4' energy: -19.729
flat angles C4'-P-C4' energy: -21.013
flat angles P-C4'-P energy: -10.546
tors. eta vs tors. theta energy: -24.301
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 199
Temperature: 1.028571
Total energy: -319.971607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.971607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.105431 (E_RNA)
where:
Base-Base interactions energy: -230.345
where: short stacking energy: -85.150
Base-Backbone interact. energy: -0.623
local terms energy: -89.138003
where:
bonds (distance) C4'-P energy: -17.742
bonds (distance) P-C4' energy: -16.653
flat angles C4'-P-C4' energy: -21.334
flat angles P-C4'-P energy: -10.273
tors. eta vs tors. theta energy: -23.136
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: 199
Temperature: 1.092857
Total energy: -309.308318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.308318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.317474 (E_RNA)
where:
Base-Base interactions energy: -219.475
where: short stacking energy: -89.557
Base-Backbone interact. energy: -0.773
local terms energy: -89.069014
where:
bonds (distance) C4'-P energy: -17.684
bonds (distance) P-C4' energy: -17.229
flat angles C4'-P-C4' energy: -20.853
flat angles P-C4'-P energy: -12.731
tors. eta vs tors. theta energy: -20.572
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: 1
=====================================
Write number: 199
Temperature: 1.157143
Total energy: -293.568276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.568276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.701094 (E_RNA)
where:
Base-Base interactions energy: -216.872
where: short stacking energy: -77.113
Base-Backbone interact. energy: -1.183
local terms energy: -75.645963
where:
bonds (distance) C4'-P energy: -15.874
bonds (distance) P-C4' energy: -10.780
flat angles C4'-P-C4' energy: -20.335
flat angles P-C4'-P energy: -7.467
tors. eta vs tors. theta energy: -21.189
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: 6
=====================================
Write number: 199
Temperature: 1.221429
Total energy: -268.886158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.886158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.046372 (E_RNA)
where:
Base-Base interactions energy: -203.126
where: short stacking energy: -79.404
Base-Backbone interact. energy: 0.100
local terms energy: -66.020726
where:
bonds (distance) C4'-P energy: -12.318
bonds (distance) P-C4' energy: -16.044
flat angles C4'-P-C4' energy: -10.728
flat angles P-C4'-P energy: -8.296
tors. eta vs tors. theta energy: -18.635
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 199
Temperature: 1.285714
Total energy: -252.085224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.085224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.151683 (E_RNA)
where:
Base-Base interactions energy: -177.755
where: short stacking energy: -57.953
Base-Backbone interact. energy: 2.700
local terms energy: -77.096135
where:
bonds (distance) C4'-P energy: -19.347
bonds (distance) P-C4' energy: -20.189
flat angles C4'-P-C4' energy: -17.807
flat angles P-C4'-P energy: -10.538
tors. eta vs tors. theta energy: -9.216
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -270.365049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.365049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.463781 (E_RNA)
where:
Base-Base interactions energy: -192.819
where: short stacking energy: -78.893
Base-Backbone interact. energy: -0.907
local terms energy: -76.738144
where:
bonds (distance) C4'-P energy: -16.636
bonds (distance) P-C4' energy: -16.776
flat angles C4'-P-C4' energy: -19.010
flat angles P-C4'-P energy: -9.024
tors. eta vs tors. theta energy: -15.292
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: 8
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -343.342463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.342463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.349140 (E_RNA)
where:
Base-Base interactions energy: -246.019
where: short stacking energy: -91.608
Base-Backbone interact. energy: -0.906
local terms energy: -96.424097
where:
bonds (distance) C4'-P energy: -22.074
bonds (distance) P-C4' energy: -20.263
flat angles C4'-P-C4' energy: -19.961
flat angles P-C4'-P energy: -11.749
tors. eta vs tors. theta energy: -22.378
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: 5
=====================================
Write number: 200
Temperature: 0.964286
Total energy: -336.207424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.207424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.238359 (E_RNA)
where:
Base-Base interactions energy: -239.275
where: short stacking energy: -93.918
Base-Backbone interact. energy: -0.751
local terms energy: -96.212056
where:
bonds (distance) C4'-P energy: -17.174
bonds (distance) P-C4' energy: -19.598
flat angles C4'-P-C4' energy: -23.191
flat angles P-C4'-P energy: -12.346
tors. eta vs tors. theta energy: -23.904
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 200
Temperature: 1.028571
Total energy: -319.648026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.648026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.870616 (E_RNA)
where:
Base-Base interactions energy: -225.033
where: short stacking energy: -91.707
Base-Backbone interact. energy: -0.389
local terms energy: -94.448375
where:
bonds (distance) C4'-P energy: -16.192
bonds (distance) P-C4' energy: -21.172
flat angles C4'-P-C4' energy: -19.036
flat angles P-C4'-P energy: -14.116
tors. eta vs tors. theta energy: -23.932
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 200
Temperature: 1.092857
Total energy: -315.715789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.715789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.970653 (E_RNA)
where:
Base-Base interactions energy: -218.859
where: short stacking energy: -88.211
Base-Backbone interact. energy: -0.252
local terms energy: -96.859720
where:
bonds (distance) C4'-P energy: -18.084
bonds (distance) P-C4' energy: -20.401
flat angles C4'-P-C4' energy: -20.383
flat angles P-C4'-P energy: -13.891
tors. eta vs tors. theta energy: -24.100
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 200
Temperature: 1.157143
Total energy: -285.652128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.652128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.853332 (E_RNA)
where:
Base-Base interactions energy: -202.596
where: short stacking energy: -80.880
Base-Backbone interact. energy: -0.127
local terms energy: -83.130408
where:
bonds (distance) C4'-P energy: -17.858
bonds (distance) P-C4' energy: -15.395
flat angles C4'-P-C4' energy: -18.308
flat angles P-C4'-P energy: -12.767
tors. eta vs tors. theta energy: -18.802
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 200
Temperature: 1.221429
Total energy: -293.113846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.113846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.281293 (E_RNA)
where:
Base-Base interactions energy: -218.230
where: short stacking energy: -79.257
Base-Backbone interact. energy: 4.213
local terms energy: -79.264817
where:
bonds (distance) C4'-P energy: -16.148
bonds (distance) P-C4' energy: -15.005
flat angles C4'-P-C4' energy: -17.825
flat angles P-C4'-P energy: -12.213
tors. eta vs tors. theta energy: -18.074
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: 4
=====================================
Write number: 200
Temperature: 1.285714
Total energy: -257.746178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.746178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.769142 (E_RNA)
where:
Base-Base interactions energy: -180.864
where: short stacking energy: -65.886
Base-Backbone interact. energy: 3.037
local terms energy: -79.942278
where:
bonds (distance) C4'-P energy: -18.859
bonds (distance) P-C4' energy: -17.082
flat angles C4'-P-C4' energy: -19.135
flat angles P-C4'-P energy: -12.786
tors. eta vs tors. theta energy: -12.079
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -262.653243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.653243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.850391 (E_RNA)
where:
Base-Base interactions energy: -195.343
where: short stacking energy: -73.396
Base-Backbone interact. energy: -2.644
local terms energy: -64.863084
where:
bonds (distance) C4'-P energy: -11.297
bonds (distance) P-C4' energy: -13.069
flat angles C4'-P-C4' energy: -16.370
flat angles P-C4'-P energy: -12.099
tors. eta vs tors. theta energy: -12.029
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: 201
Temperature: 0.900000
Total energy: -338.579378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.579378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.713246 (E_RNA)
where:
Base-Base interactions energy: -248.418
where: short stacking energy: -94.414
Base-Backbone interact. energy: 0.265
local terms energy: -90.560399
where:
bonds (distance) C4'-P energy: -18.525
bonds (distance) P-C4' energy: -14.153
flat angles C4'-P-C4' energy: -21.640
flat angles P-C4'-P energy: -10.638
tors. eta vs tors. theta energy: -25.604
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: 5
=====================================
Write number: 201
Temperature: 0.964286
Total energy: -329.025979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.025979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.090966 (E_RNA)
where:
Base-Base interactions energy: -230.902
where: short stacking energy: -93.653
Base-Backbone interact. energy: -1.350
local terms energy: -96.839029
where:
bonds (distance) C4'-P energy: -17.303
bonds (distance) P-C4' energy: -21.479
flat angles C4'-P-C4' energy: -20.522
flat angles P-C4'-P energy: -13.580
tors. eta vs tors. theta energy: -23.955
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 201
Temperature: 1.028571
Total energy: -310.666121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.666121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.856115 (E_RNA)
where:
Base-Base interactions energy: -221.872
where: short stacking energy: -89.924
Base-Backbone interact. energy: -0.428
local terms energy: -88.556747
where:
bonds (distance) C4'-P energy: -15.824
bonds (distance) P-C4' energy: -17.318
flat angles C4'-P-C4' energy: -22.935
flat angles P-C4'-P energy: -8.979
tors. eta vs tors. theta energy: -23.501
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: 201
Temperature: 1.092857
Total energy: -303.197599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.197599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.715523 (E_RNA)
where:
Base-Base interactions energy: -211.860
where: short stacking energy: -78.323
Base-Backbone interact. energy: -1.111
local terms energy: -90.744590
where:
bonds (distance) C4'-P energy: -17.048
bonds (distance) P-C4' energy: -18.031
flat angles C4'-P-C4' energy: -20.436
flat angles P-C4'-P energy: -14.779
tors. eta vs tors. theta energy: -20.451
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: 5, replica: 6
=====================================
Write number: 201
Temperature: 1.157143
Total energy: -291.432977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.432977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.456810 (E_RNA)
where:
Base-Base interactions energy: -207.394
where: short stacking energy: -76.831
Base-Backbone interact. energy: 0.522
local terms energy: -84.584539
where:
bonds (distance) C4'-P energy: -18.812
bonds (distance) P-C4' energy: -23.769
flat angles C4'-P-C4' energy: -18.237
flat angles P-C4'-P energy: -6.486
tors. eta vs tors. theta energy: -17.280
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: 201
Temperature: 1.221429
Total energy: -258.753914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.753914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.785538 (E_RNA)
where:
Base-Base interactions energy: -184.016
where: short stacking energy: -61.972
Base-Backbone interact. energy: 2.591
local terms energy: -77.360795
where:
bonds (distance) C4'-P energy: -17.422
bonds (distance) P-C4' energy: -17.780
flat angles C4'-P-C4' energy: -16.113
flat angles P-C4'-P energy: -12.217
tors. eta vs tors. theta energy: -13.829
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 201
Temperature: 1.285714
Total energy: -278.930459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.930459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.152377 (E_RNA)
where:
Base-Base interactions energy: -201.659
where: short stacking energy: -73.508
Base-Backbone interact. energy: -0.894
local terms energy: -76.599149
where:
bonds (distance) C4'-P energy: -14.536
bonds (distance) P-C4' energy: -16.652
flat angles C4'-P-C4' energy: -18.201
flat angles P-C4'-P energy: -10.202
tors. eta vs tors. theta energy: -17.007
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: 8, replica: 7
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -248.535952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.535952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.208323 (E_RNA)
where:
Base-Base interactions energy: -162.675
where: short stacking energy: -56.552
Base-Backbone interact. energy: 0.323
local terms energy: -88.855675
where:
bonds (distance) C4'-P energy: -15.794
bonds (distance) P-C4' energy: -21.913
flat angles C4'-P-C4' energy: -20.251
flat angles P-C4'-P energy: -11.452
tors. eta vs tors. theta energy: -19.446
Dist. restrs. and SS energy: 2.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -346.112068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.112068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.291334 (E_RNA)
where:
Base-Base interactions energy: -248.308
where: short stacking energy: -99.354
Base-Backbone interact. energy: -0.756
local terms energy: -97.227289
where:
bonds (distance) C4'-P energy: -14.505
bonds (distance) P-C4' energy: -22.390
flat angles C4'-P-C4' energy: -19.716
flat angles P-C4'-P energy: -15.362
tors. eta vs tors. theta energy: -25.254
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: 2, replica: 5
=====================================
Write number: 202
Temperature: 0.964286
Total energy: -324.250672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.250672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.435263 (E_RNA)
where:
Base-Base interactions energy: -233.297
where: short stacking energy: -96.557
Base-Backbone interact. energy: -0.304
local terms energy: -90.833707
where:
bonds (distance) C4'-P energy: -17.173
bonds (distance) P-C4' energy: -17.688
flat angles C4'-P-C4' energy: -21.912
flat angles P-C4'-P energy: -11.393
tors. eta vs tors. theta energy: -22.668
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: 202
Temperature: 1.028571
Total energy: -326.662397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.662397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.091842 (E_RNA)
where:
Base-Base interactions energy: -236.678
where: short stacking energy: -95.751
Base-Backbone interact. energy: -0.363
local terms energy: -90.051481
where:
bonds (distance) C4'-P energy: -20.081
bonds (distance) P-C4' energy: -22.427
flat angles C4'-P-C4' energy: -15.933
flat angles P-C4'-P energy: -10.300
tors. eta vs tors. theta energy: -21.311
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 202
Temperature: 1.092857
Total energy: -302.024699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.024699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.078864 (E_RNA)
where:
Base-Base interactions energy: -221.521
where: short stacking energy: -85.821
Base-Backbone interact. energy: 0.113
local terms energy: -80.670971
where:
bonds (distance) C4'-P energy: -11.905
bonds (distance) P-C4' energy: -18.850
flat angles C4'-P-C4' energy: -19.651
flat angles P-C4'-P energy: -7.994
tors. eta vs tors. theta energy: -22.271
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: 6
=====================================
Write number: 202
Temperature: 1.157143
Total energy: -290.104824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.104824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.212872 (E_RNA)
where:
Base-Base interactions energy: -212.731
where: short stacking energy: -79.171
Base-Backbone interact. energy: -0.808
local terms energy: -76.673434
where:
bonds (distance) C4'-P energy: -17.001
bonds (distance) P-C4' energy: -12.996
flat angles C4'-P-C4' energy: -19.581
flat angles P-C4'-P energy: -10.145
tors. eta vs tors. theta energy: -16.951
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 202
Temperature: 1.221429
Total energy: -266.673663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.673663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.673663 (E_RNA)
where:
Base-Base interactions energy: -195.151
where: short stacking energy: -66.563
Base-Backbone interact. energy: 0.019
local terms energy: -71.542008
where:
bonds (distance) C4'-P energy: -17.099
bonds (distance) P-C4' energy: -14.491
flat angles C4'-P-C4' energy: -17.752
flat angles P-C4'-P energy: -9.491
tors. eta vs tors. theta energy: -12.709
Dist. restrs. and SS energy: 0.000 (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: 202
Temperature: 1.285714
Total energy: -259.890010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.890010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.004380 (E_RNA)
where:
Base-Base interactions energy: -181.715
where: short stacking energy: -67.421
Base-Backbone interact. energy: -0.796
local terms energy: -77.493623
where:
bonds (distance) C4'-P energy: -13.417
bonds (distance) P-C4' energy: -20.693
flat angles C4'-P-C4' energy: -13.957
flat angles P-C4'-P energy: -14.346
tors. eta vs tors. theta energy: -15.080
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: 1
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -266.115550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.115550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.281845 (E_RNA)
where:
Base-Base interactions energy: -192.670
where: short stacking energy: -67.896
Base-Backbone interact. energy: -0.260
local terms energy: -73.352042
where:
bonds (distance) C4'-P energy: -20.015
bonds (distance) P-C4' energy: -10.418
flat angles C4'-P-C4' energy: -16.761
flat angles P-C4'-P energy: -8.866
tors. eta vs tors. theta energy: -17.291
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: 1, replica: 8
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -346.281086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.281086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.492808 (E_RNA)
where:
Base-Base interactions energy: -246.026
where: short stacking energy: -100.423
Base-Backbone interact. energy: 0.577
local terms energy: -101.043748
where:
bonds (distance) C4'-P energy: -19.946
bonds (distance) P-C4' energy: -20.159
flat angles C4'-P-C4' energy: -21.488
flat angles P-C4'-P energy: -15.178
tors. eta vs tors. theta energy: -24.273
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: 2, replica: 2
=====================================
Write number: 203
Temperature: 0.964286
Total energy: -332.464249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.464249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.721744 (E_RNA)
where:
Base-Base interactions energy: -234.545
where: short stacking energy: -97.147
Base-Backbone interact. energy: -0.259
local terms energy: -97.917185
where:
bonds (distance) C4'-P energy: -21.674
bonds (distance) P-C4' energy: -17.890
flat angles C4'-P-C4' energy: -23.228
flat angles P-C4'-P energy: -12.456
tors. eta vs tors. theta energy: -22.670
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 203
Temperature: 1.028571
Total energy: -318.599739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.599739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.042555 (E_RNA)
where:
Base-Base interactions energy: -223.174
where: short stacking energy: -89.088
Base-Backbone interact. energy: -0.590
local terms energy: -95.278195
where:
bonds (distance) C4'-P energy: -14.859
bonds (distance) P-C4' energy: -22.084
flat angles C4'-P-C4' energy: -18.566
flat angles P-C4'-P energy: -13.674
tors. eta vs tors. theta energy: -26.095
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 203
Temperature: 1.092857
Total energy: -298.125733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.125733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.186793 (E_RNA)
where:
Base-Base interactions energy: -217.182
where: short stacking energy: -83.606
Base-Backbone interact. energy: 2.083
local terms energy: -83.088380
where:
bonds (distance) C4'-P energy: -18.325
bonds (distance) P-C4' energy: -19.481
flat angles C4'-P-C4' energy: -17.330
flat angles P-C4'-P energy: -7.821
tors. eta vs tors. theta energy: -20.131
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: 3
=====================================
Write number: 203
Temperature: 1.157143
Total energy: -306.010115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.010115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.046305 (E_RNA)
where:
Base-Base interactions energy: -222.655
where: short stacking energy: -81.753
Base-Backbone interact. energy: -0.415
local terms energy: -82.976198
where:
bonds (distance) C4'-P energy: -15.113
bonds (distance) P-C4' energy: -22.443
flat angles C4'-P-C4' energy: -17.903
flat angles P-C4'-P energy: -6.133
tors. eta vs tors. theta energy: -21.385
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: 6, replica: 7
=====================================
Write number: 203
Temperature: 1.221429
Total energy: -243.210558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.210558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.437424 (E_RNA)
where:
Base-Base interactions energy: -162.640
where: short stacking energy: -62.120
Base-Backbone interact. energy: 0.220
local terms energy: -81.018024
where:
bonds (distance) C4'-P energy: -17.042
bonds (distance) P-C4' energy: -18.752
flat angles C4'-P-C4' energy: -17.137
flat angles P-C4'-P energy: -13.535
tors. eta vs tors. theta energy: -14.552
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 203
Temperature: 1.285714
Total energy: -252.963938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.963938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.987980 (E_RNA)
where:
Base-Base interactions energy: -182.330
where: short stacking energy: -66.761
Base-Backbone interact. energy: -0.334
local terms energy: -70.324497
where:
bonds (distance) C4'-P energy: -15.146
bonds (distance) P-C4' energy: -10.389
flat angles C4'-P-C4' energy: -16.857
flat angles P-C4'-P energy: -12.897
tors. eta vs tors. theta energy: -15.035
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -289.412797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.412797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.448256 (E_RNA)
where:
Base-Base interactions energy: -213.542
where: short stacking energy: -78.981
Base-Backbone interact. energy: -0.393
local terms energy: -75.512591
where:
bonds (distance) C4'-P energy: -3.478
bonds (distance) P-C4' energy: -17.759
flat angles C4'-P-C4' energy: -20.647
flat angles P-C4'-P energy: -12.189
tors. eta vs tors. theta energy: -21.440
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: 2
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -344.408970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.408970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.728560 (E_RNA)
where:
Base-Base interactions energy: -237.963
where: short stacking energy: -96.657
Base-Backbone interact. energy: -0.252
local terms energy: -106.513538
where:
bonds (distance) C4'-P energy: -20.404
bonds (distance) P-C4' energy: -21.996
flat angles C4'-P-C4' energy: -21.330
flat angles P-C4'-P energy: -17.814
tors. eta vs tors. theta energy: -24.969
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: 2, replica: 8
=====================================
Write number: 204
Temperature: 0.964286
Total energy: -333.607623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.607623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.677847 (E_RNA)
where:
Base-Base interactions energy: -237.448
where: short stacking energy: -93.364
Base-Backbone interact. energy: 1.757
local terms energy: -97.986763
where:
bonds (distance) C4'-P energy: -16.377
bonds (distance) P-C4' energy: -18.606
flat angles C4'-P-C4' energy: -22.167
flat angles P-C4'-P energy: -17.311
tors. eta vs tors. theta energy: -23.527
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 204
Temperature: 1.028571
Total energy: -322.167324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.167324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.247193 (E_RNA)
where:
Base-Base interactions energy: -219.119
where: short stacking energy: -90.422
Base-Backbone interact. energy: -0.655
local terms energy: -102.473313
where:
bonds (distance) C4'-P energy: -21.948
bonds (distance) P-C4' energy: -20.978
flat angles C4'-P-C4' energy: -20.123
flat angles P-C4'-P energy: -14.055
tors. eta vs tors. theta energy: -25.370
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 204
Temperature: 1.092857
Total energy: -283.282157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.282157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.415543 (E_RNA)
where:
Base-Base interactions energy: -195.823
where: short stacking energy: -74.383
Base-Backbone interact. energy: -0.395
local terms energy: -87.196925
where:
bonds (distance) C4'-P energy: -21.381
bonds (distance) P-C4' energy: -17.252
flat angles C4'-P-C4' energy: -18.738
flat angles P-C4'-P energy: -12.512
tors. eta vs tors. theta energy: -17.314
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: 3
=====================================
Write number: 204
Temperature: 1.157143
Total energy: -306.705021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.705021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.775926 (E_RNA)
where:
Base-Base interactions energy: -225.148
where: short stacking energy: -86.416
Base-Backbone interact. energy: -0.340
local terms energy: -81.287932
where:
bonds (distance) C4'-P energy: -8.898
bonds (distance) P-C4' energy: -17.382
flat angles C4'-P-C4' energy: -22.481
flat angles P-C4'-P energy: -13.291
tors. eta vs tors. theta energy: -19.236
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: 7
=====================================
Write number: 204
Temperature: 1.221429
Total energy: -263.435829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.435829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.456745 (E_RNA)
where:
Base-Base interactions energy: -189.091
where: short stacking energy: -70.761
Base-Backbone interact. energy: 0.954
local terms energy: -75.320085
where:
bonds (distance) C4'-P energy: -13.408
bonds (distance) P-C4' energy: -20.671
flat angles C4'-P-C4' energy: -17.711
flat angles P-C4'-P energy: -7.082
tors. eta vs tors. theta energy: -16.448
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 204
Temperature: 1.285714
Total energy: -300.423823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.423823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.438522 (E_RNA)
where:
Base-Base interactions energy: -211.431
where: short stacking energy: -85.471
Base-Backbone interact. energy: -0.373
local terms energy: -88.634582
where:
bonds (distance) C4'-P energy: -17.136
bonds (distance) P-C4' energy: -18.917
flat angles C4'-P-C4' energy: -12.005
flat angles P-C4'-P energy: -18.722
tors. eta vs tors. theta energy: -21.856
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: 4
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -250.038974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.038974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.434962 (E_RNA)
where:
Base-Base interactions energy: -171.989
where: short stacking energy: -65.263
Base-Backbone interact. energy: 0.961
local terms energy: -79.406738
where:
bonds (distance) C4'-P energy: -16.814
bonds (distance) P-C4' energy: -16.944
flat angles C4'-P-C4' energy: -14.237
flat angles P-C4'-P energy: -14.798
tors. eta vs tors. theta energy: -16.614
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: 2
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -346.590695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.590695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.683213 (E_RNA)
where:
Base-Base interactions energy: -242.943
where: short stacking energy: -99.847
Base-Backbone interact. energy: -0.534
local terms energy: -103.205489
where:
bonds (distance) C4'-P energy: -20.978
bonds (distance) P-C4' energy: -22.262
flat angles C4'-P-C4' energy: -21.236
flat angles P-C4'-P energy: -15.037
tors. eta vs tors. theta energy: -23.692
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: 8
=====================================
Write number: 205
Temperature: 0.964286
Total energy: -334.445138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.445138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.549430 (E_RNA)
where:
Base-Base interactions energy: -254.331
where: short stacking energy: -92.810
Base-Backbone interact. energy: 4.428
local terms energy: -84.646291
where:
bonds (distance) C4'-P energy: -20.180
bonds (distance) P-C4' energy: -8.420
flat angles C4'-P-C4' energy: -21.509
flat angles P-C4'-P energy: -12.898
tors. eta vs tors. theta energy: -21.640
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 205
Temperature: 1.028571
Total energy: -317.956582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.956582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.311662 (E_RNA)
where:
Base-Base interactions energy: -222.938
where: short stacking energy: -91.386
Base-Backbone interact. energy: 0.460
local terms energy: -95.833594
where:
bonds (distance) C4'-P energy: -21.484
bonds (distance) P-C4' energy: -20.666
flat angles C4'-P-C4' energy: -17.696
flat angles P-C4'-P energy: -13.258
tors. eta vs tors. theta energy: -22.729
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: 4, replica: 3
=====================================
Write number: 205
Temperature: 1.092857
Total energy: -311.584585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.584585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.871622 (E_RNA)
where:
Base-Base interactions energy: -227.016
where: short stacking energy: -92.189
Base-Backbone interact. energy: 0.469
local terms energy: -85.324597
where:
bonds (distance) C4'-P energy: -14.161
bonds (distance) P-C4' energy: -18.216
flat angles C4'-P-C4' energy: -19.156
flat angles P-C4'-P energy: -8.842
tors. eta vs tors. theta energy: -24.950
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: 6
=====================================
Write number: 205
Temperature: 1.157143
Total energy: -269.888200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.888200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.996066 (E_RNA)
where:
Base-Base interactions energy: -192.431
where: short stacking energy: -77.733
Base-Backbone interact. energy: -0.363
local terms energy: -77.201813
where:
bonds (distance) C4'-P energy: -12.673
bonds (distance) P-C4' energy: -15.570
flat angles C4'-P-C4' energy: -16.865
flat angles P-C4'-P energy: -13.965
tors. eta vs tors. theta energy: -18.129
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 205
Temperature: 1.221429
Total energy: -299.796878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.796878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.989522 (E_RNA)
where:
Base-Base interactions energy: -218.124
where: short stacking energy: -77.352
Base-Backbone interact. energy: 0.001
local terms energy: -81.866223
where:
bonds (distance) C4'-P energy: -15.704
bonds (distance) P-C4' energy: -20.265
flat angles C4'-P-C4' energy: -17.334
flat angles P-C4'-P energy: -10.551
tors. eta vs tors. theta energy: -18.013
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 205
Temperature: 1.285714
Total energy: -264.322404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.322404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.375048 (E_RNA)
where:
Base-Base interactions energy: -191.021
where: short stacking energy: -77.747
Base-Backbone interact. energy: 1.721
local terms energy: -75.075777
where:
bonds (distance) C4'-P energy: -11.818
bonds (distance) P-C4' energy: -16.342
flat angles C4'-P-C4' energy: -22.018
flat angles P-C4'-P energy: -7.693
tors. eta vs tors. theta energy: -17.204
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -247.622377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.622377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.713329 (E_RNA)
where:
Base-Base interactions energy: -171.440
where: short stacking energy: -61.913
Base-Backbone interact. energy: -0.096
local terms energy: -76.177675
where:
bonds (distance) C4'-P energy: -21.413
bonds (distance) P-C4' energy: -15.026
flat angles C4'-P-C4' energy: -16.963
flat angles P-C4'-P energy: -11.795
tors. eta vs tors. theta energy: -10.982
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -339.692046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.692046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.854290 (E_RNA)
where:
Base-Base interactions energy: -238.463
where: short stacking energy: -98.370
Base-Backbone interact. energy: -0.778
local terms energy: -100.613303
where:
bonds (distance) C4'-P energy: -16.477
bonds (distance) P-C4' energy: -21.218
flat angles C4'-P-C4' energy: -22.437
flat angles P-C4'-P energy: -13.790
tors. eta vs tors. theta energy: -26.691
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: 8
=====================================
Write number: 206
Temperature: 0.964286
Total energy: -336.104458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.104458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.199066 (E_RNA)
where:
Base-Base interactions energy: -247.660
where: short stacking energy: -97.716
Base-Backbone interact. energy: 0.527
local terms energy: -89.065450
where:
bonds (distance) C4'-P energy: -17.629
bonds (distance) P-C4' energy: -15.404
flat angles C4'-P-C4' energy: -21.294
flat angles P-C4'-P energy: -13.354
tors. eta vs tors. theta energy: -21.384
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: 206
Temperature: 1.028571
Total energy: -331.933292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.933292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.014412 (E_RNA)
where:
Base-Base interactions energy: -232.106
where: short stacking energy: -96.705
Base-Backbone interact. energy: -0.502
local terms energy: -99.406165
where:
bonds (distance) C4'-P energy: -18.833
bonds (distance) P-C4' energy: -19.763
flat angles C4'-P-C4' energy: -19.766
flat angles P-C4'-P energy: -14.477
tors. eta vs tors. theta energy: -26.567
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: 206
Temperature: 1.092857
Total energy: -305.715752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.715752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.772965 (E_RNA)
where:
Base-Base interactions energy: -214.937
where: short stacking energy: -81.375
Base-Backbone interact. energy: -0.847
local terms energy: -89.988861
where:
bonds (distance) C4'-P energy: -20.775
bonds (distance) P-C4' energy: -21.901
flat angles C4'-P-C4' energy: -19.632
flat angles P-C4'-P energy: -7.614
tors. eta vs tors. theta energy: -20.066
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 206
Temperature: 1.157143
Total energy: -320.624168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.624168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.676814 (E_RNA)
where:
Base-Base interactions energy: -228.708
where: short stacking energy: -89.283
Base-Backbone interact. energy: -0.621
local terms energy: -91.347042
where:
bonds (distance) C4'-P energy: -16.557
bonds (distance) P-C4' energy: -21.507
flat angles C4'-P-C4' energy: -17.093
flat angles P-C4'-P energy: -13.501
tors. eta vs tors. theta energy: -22.689
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 206
Temperature: 1.221429
Total energy: -266.480425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.480425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.594148 (E_RNA)
where:
Base-Base interactions energy: -188.452
where: short stacking energy: -68.849
Base-Backbone interact. energy: -0.133
local terms energy: -78.009663
where:
bonds (distance) C4'-P energy: -14.466
bonds (distance) P-C4' energy: -19.967
flat angles C4'-P-C4' energy: -17.370
flat angles P-C4'-P energy: -10.049
tors. eta vs tors. theta energy: -16.158
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 206
Temperature: 1.285714
Total energy: -263.287462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.287462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.356719 (E_RNA)
where:
Base-Base interactions energy: -182.309
where: short stacking energy: -64.184
Base-Backbone interact. energy: 0.243
local terms energy: -81.290528
where:
bonds (distance) C4'-P energy: -14.564
bonds (distance) P-C4' energy: -17.605
flat angles C4'-P-C4' energy: -17.691
flat angles P-C4'-P energy: -13.085
tors. eta vs tors. theta energy: -18.345
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -255.536368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.536368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.719412 (E_RNA)
where:
Base-Base interactions energy: -180.506
where: short stacking energy: -62.393
Base-Backbone interact. energy: -0.741
local terms energy: -74.472319
where:
bonds (distance) C4'-P energy: -21.381
bonds (distance) P-C4' energy: -14.177
flat angles C4'-P-C4' energy: -14.714
flat angles P-C4'-P energy: -11.922
tors. eta vs tors. theta energy: -12.278
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: 2
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -348.835733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.835733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.947617 (E_RNA)
where:
Base-Base interactions energy: -248.343
where: short stacking energy: -98.278
Base-Backbone interact. energy: 0.412
local terms energy: -101.016715
where:
bonds (distance) C4'-P energy: -21.620
bonds (distance) P-C4' energy: -18.577
flat angles C4'-P-C4' energy: -22.646
flat angles P-C4'-P energy: -14.175
tors. eta vs tors. theta energy: -23.999
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: 207
Temperature: 0.964286
Total energy: -340.603893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.603893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.809264 (E_RNA)
where:
Base-Base interactions energy: -249.457
where: short stacking energy: -95.768
Base-Backbone interact. energy: -0.532
local terms energy: -90.819746
where:
bonds (distance) C4'-P energy: -16.739
bonds (distance) P-C4' energy: -17.589
flat angles C4'-P-C4' energy: -19.185
flat angles P-C4'-P energy: -14.283
tors. eta vs tors. theta energy: -23.024
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: 3
=====================================
Write number: 207
Temperature: 1.028571
Total energy: -327.135048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.135048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.256243 (E_RNA)
where:
Base-Base interactions energy: -239.466
where: short stacking energy: -94.158
Base-Backbone interact. energy: -0.340
local terms energy: -87.450148
where:
bonds (distance) C4'-P energy: -20.860
bonds (distance) P-C4' energy: -9.642
flat angles C4'-P-C4' energy: -21.923
flat angles P-C4'-P energy: -13.401
tors. eta vs tors. theta energy: -21.624
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: 1
=====================================
Write number: 207
Temperature: 1.092857
Total energy: -307.910449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.910449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.376057 (E_RNA)
where:
Base-Base interactions energy: -228.093
where: short stacking energy: -90.691
Base-Backbone interact. energy: -0.403
local terms energy: -79.879532
where:
bonds (distance) C4'-P energy: -11.125
bonds (distance) P-C4' energy: -12.765
flat angles C4'-P-C4' energy: -21.889
flat angles P-C4'-P energy: -12.714
tors. eta vs tors. theta energy: -21.385
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 207
Temperature: 1.157143
Total energy: -298.223828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.223828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.272551 (E_RNA)
where:
Base-Base interactions energy: -214.282
where: short stacking energy: -85.862
Base-Backbone interact. energy: -0.275
local terms energy: -83.715897
where:
bonds (distance) C4'-P energy: -18.366
bonds (distance) P-C4' energy: -19.334
flat angles C4'-P-C4' energy: -19.971
flat angles P-C4'-P energy: -6.814
tors. eta vs tors. theta energy: -19.231
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: 207
Temperature: 1.221429
Total energy: -265.203191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.203191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.307159 (E_RNA)
where:
Base-Base interactions energy: -188.045
where: short stacking energy: -70.923
Base-Backbone interact. energy: 0.725
local terms energy: -77.987350
where:
bonds (distance) C4'-P energy: -10.834
bonds (distance) P-C4' energy: -20.086
flat angles C4'-P-C4' energy: -19.105
flat angles P-C4'-P energy: -12.523
tors. eta vs tors. theta energy: -15.440
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: 4
=====================================
Write number: 207
Temperature: 1.285714
Total energy: -245.710494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.710494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.954199 (E_RNA)
where:
Base-Base interactions energy: -174.530
where: short stacking energy: -65.196
Base-Backbone interact. energy: -0.585
local terms energy: -70.838540
where:
bonds (distance) C4'-P energy: -15.025
bonds (distance) P-C4' energy: -21.089
flat angles C4'-P-C4' energy: -11.426
flat angles P-C4'-P energy: -12.661
tors. eta vs tors. theta energy: -10.638
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -239.882433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.882433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.977745 (E_RNA)
where:
Base-Base interactions energy: -156.899
where: short stacking energy: -61.816
Base-Backbone interact. energy: -1.583
local terms energy: -81.495515
where:
bonds (distance) C4'-P energy: -18.212
bonds (distance) P-C4' energy: -19.685
flat angles C4'-P-C4' energy: -20.571
flat angles P-C4'-P energy: -6.295
tors. eta vs tors. theta energy: -16.732
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: 1, replica: 2
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -344.882684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.882684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.882684 (E_RNA)
where:
Base-Base interactions energy: -253.746
where: short stacking energy: -98.467
Base-Backbone interact. energy: -0.137
local terms energy: -90.999435
where:
bonds (distance) C4'-P energy: -16.441
bonds (distance) P-C4' energy: -18.099
flat angles C4'-P-C4' energy: -20.595
flat angles P-C4'-P energy: -11.798
tors. eta vs tors. theta energy: -24.067
Dist. restrs. and SS energy: -0.000 (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: 208
Temperature: 0.964286
Total energy: -326.604799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.604799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.650386 (E_RNA)
where:
Base-Base interactions energy: -239.416
where: short stacking energy: -92.591
Base-Backbone interact. energy: 0.834
local terms energy: -88.068675
where:
bonds (distance) C4'-P energy: -15.706
bonds (distance) P-C4' energy: -19.601
flat angles C4'-P-C4' energy: -20.191
flat angles P-C4'-P energy: -8.917
tors. eta vs tors. theta energy: -23.654
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 208
Temperature: 1.028571
Total energy: -322.416721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.416721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.537322 (E_RNA)
where:
Base-Base interactions energy: -232.606
where: short stacking energy: -90.140
Base-Backbone interact. energy: -0.693
local terms energy: -89.237984
where:
bonds (distance) C4'-P energy: -13.232
bonds (distance) P-C4' energy: -19.434
flat angles C4'-P-C4' energy: -20.173
flat angles P-C4'-P energy: -13.768
tors. eta vs tors. theta energy: -22.631
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: 1
=====================================
Write number: 208
Temperature: 1.092857
Total energy: -302.612626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.612626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.636383 (E_RNA)
where:
Base-Base interactions energy: -218.923
where: short stacking energy: -81.123
Base-Backbone interact. energy: 1.734
local terms energy: -85.447724
where:
bonds (distance) C4'-P energy: -16.987
bonds (distance) P-C4' energy: -22.013
flat angles C4'-P-C4' energy: -11.245
flat angles P-C4'-P energy: -12.241
tors. eta vs tors. theta energy: -22.961
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: 6
=====================================
Write number: 208
Temperature: 1.157143
Total energy: -285.083003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.083003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.546307 (E_RNA)
where:
Base-Base interactions energy: -201.872
where: short stacking energy: -77.657
Base-Backbone interact. energy: -0.032
local terms energy: -83.642256
where:
bonds (distance) C4'-P energy: -22.262
bonds (distance) P-C4' energy: -18.083
flat angles C4'-P-C4' energy: -15.934
flat angles P-C4'-P energy: -6.510
tors. eta vs tors. theta energy: -20.853
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: 6, replica: 5
=====================================
Write number: 208
Temperature: 1.221429
Total energy: -292.860378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.860378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.043760 (E_RNA)
where:
Base-Base interactions energy: -211.520
where: short stacking energy: -83.211
Base-Backbone interact. energy: -0.227
local terms energy: -81.296916
where:
bonds (distance) C4'-P energy: -18.644
bonds (distance) P-C4' energy: -10.343
flat angles C4'-P-C4' energy: -19.537
flat angles P-C4'-P energy: -10.436
tors. eta vs tors. theta energy: -22.337
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: 7, replica: 7
=====================================
Write number: 208
Temperature: 1.285714
Total energy: -246.814922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.814922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.864101 (E_RNA)
where:
Base-Base interactions energy: -187.942
where: short stacking energy: -66.501
Base-Backbone interact. energy: -0.777
local terms energy: -58.145059
where:
bonds (distance) C4'-P energy: -6.865
bonds (distance) P-C4' energy: -13.934
flat angles C4'-P-C4' energy: -11.776
flat angles P-C4'-P energy: -8.763
tors. eta vs tors. theta energy: -16.807
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -226.526674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.526674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.546289 (E_RNA)
where:
Base-Base interactions energy: -174.863
where: short stacking energy: -65.205
Base-Backbone interact. energy: -0.219
local terms energy: -51.464765
where:
bonds (distance) C4'-P energy: -9.810
bonds (distance) P-C4' energy: -13.967
flat angles C4'-P-C4' energy: -14.718
flat angles P-C4'-P energy: -7.216
tors. eta vs tors. theta energy: -5.754
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: 1, replica: 2
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -338.989985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.989985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.085185 (E_RNA)
where:
Base-Base interactions energy: -239.995
where: short stacking energy: -95.275
Base-Backbone interact. energy: -0.700
local terms energy: -98.389939
where:
bonds (distance) C4'-P energy: -17.917
bonds (distance) P-C4' energy: -20.716
flat angles C4'-P-C4' energy: -19.004
flat angles P-C4'-P energy: -18.682
tors. eta vs tors. theta energy: -22.071
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: 3
=====================================
Write number: 209
Temperature: 0.964286
Total energy: -325.860602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.860602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.898058 (E_RNA)
where:
Base-Base interactions energy: -226.425
where: short stacking energy: -86.711
Base-Backbone interact. energy: -0.525
local terms energy: -98.947975
where:
bonds (distance) C4'-P energy: -17.279
bonds (distance) P-C4' energy: -16.688
flat angles C4'-P-C4' energy: -21.301
flat angles P-C4'-P energy: -18.110
tors. eta vs tors. theta energy: -25.570
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: 8
=====================================
Write number: 209
Temperature: 1.028571
Total energy: -337.985050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.985050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.131059 (E_RNA)
where:
Base-Base interactions energy: -242.551
where: short stacking energy: -89.000
Base-Backbone interact. energy: -1.544
local terms energy: -94.036172
where:
bonds (distance) C4'-P energy: -16.031
bonds (distance) P-C4' energy: -20.384
flat angles C4'-P-C4' energy: -20.430
flat angles P-C4'-P energy: -16.093
tors. eta vs tors. theta energy: -21.097
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: 1
=====================================
Write number: 209
Temperature: 1.092857
Total energy: -298.818900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.818900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.067136 (E_RNA)
where:
Base-Base interactions energy: -212.920
where: short stacking energy: -81.397
Base-Backbone interact. energy: -0.717
local terms energy: -85.430233
where:
bonds (distance) C4'-P energy: -18.599
bonds (distance) P-C4' energy: -15.409
flat angles C4'-P-C4' energy: -21.171
flat angles P-C4'-P energy: -12.651
tors. eta vs tors. theta energy: -17.600
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: 6
=====================================
Write number: 209
Temperature: 1.157143
Total energy: -288.593851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.593851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.593851 (E_RNA)
where:
Base-Base interactions energy: -208.534
where: short stacking energy: -78.716
Base-Backbone interact. energy: -0.181
local terms energy: -79.879535
where:
bonds (distance) C4'-P energy: -19.782
bonds (distance) P-C4' energy: -12.277
flat angles C4'-P-C4' energy: -21.272
flat angles P-C4'-P energy: -6.559
tors. eta vs tors. theta energy: -19.990
Dist. restrs. and SS energy: -0.000 (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: 209
Temperature: 1.221429
Total energy: -295.108054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.108054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.479072 (E_RNA)
where:
Base-Base interactions energy: -209.388
where: short stacking energy: -74.272
Base-Backbone interact. energy: -0.718
local terms energy: -85.373015
where:
bonds (distance) C4'-P energy: -18.136
bonds (distance) P-C4' energy: -17.538
flat angles C4'-P-C4' energy: -16.855
flat angles P-C4'-P energy: -12.329
tors. eta vs tors. theta energy: -20.515
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: 7, replica: 7
=====================================
Write number: 209
Temperature: 1.285714
Total energy: -259.523165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.523165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.825924 (E_RNA)
where:
Base-Base interactions energy: -183.307
where: short stacking energy: -68.771
Base-Backbone interact. energy: 1.446
local terms energy: -77.965556
where:
bonds (distance) C4'-P energy: -18.825
bonds (distance) P-C4' energy: -18.820
flat angles C4'-P-C4' energy: -16.163
flat angles P-C4'-P energy: -12.245
tors. eta vs tors. theta energy: -11.913
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: 8, replica: 4
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -229.015579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.015579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.120526 (E_RNA)
where:
Base-Base interactions energy: -164.939
where: short stacking energy: -66.518
Base-Backbone interact. energy: 2.863
local terms energy: -67.044992
where:
bonds (distance) C4'-P energy: -14.226
bonds (distance) P-C4' energy: -17.578
flat angles C4'-P-C4' energy: -14.703
flat angles P-C4'-P energy: -9.531
tors. eta vs tors. theta energy: -11.007
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: 1, replica: 3
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -320.778564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.778564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.977226 (E_RNA)
where:
Base-Base interactions energy: -227.289
where: short stacking energy: -89.968
Base-Backbone interact. energy: -0.291
local terms energy: -93.396962
where:
bonds (distance) C4'-P energy: -15.955
bonds (distance) P-C4' energy: -21.833
flat angles C4'-P-C4' energy: -17.480
flat angles P-C4'-P energy: -14.973
tors. eta vs tors. theta energy: -23.157
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: 2
=====================================
Write number: 210
Temperature: 0.964286
Total energy: -336.319787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.319787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.326753 (E_RNA)
where:
Base-Base interactions energy: -245.133
where: short stacking energy: -101.891
Base-Backbone interact. energy: -1.337
local terms energy: -89.856844
where:
bonds (distance) C4'-P energy: -16.998
bonds (distance) P-C4' energy: -18.241
flat angles C4'-P-C4' energy: -19.568
flat angles P-C4'-P energy: -11.000
tors. eta vs tors. theta energy: -24.051
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 210
Temperature: 1.028571
Total energy: -331.552421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.552421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.571450 (E_RNA)
where:
Base-Base interactions energy: -237.360
where: short stacking energy: -85.052
Base-Backbone interact. energy: -1.018
local terms energy: -93.193425
where:
bonds (distance) C4'-P energy: -20.971
bonds (distance) P-C4' energy: -20.369
flat angles C4'-P-C4' energy: -17.001
flat angles P-C4'-P energy: -13.346
tors. eta vs tors. theta energy: -21.507
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 210
Temperature: 1.092857
Total energy: -295.713995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.713995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.827885 (E_RNA)
where:
Base-Base interactions energy: -211.506
where: short stacking energy: -75.914
Base-Backbone interact. energy: -0.481
local terms energy: -83.840906
where:
bonds (distance) C4'-P energy: -16.905
bonds (distance) P-C4' energy: -19.191
flat angles C4'-P-C4' energy: -17.989
flat angles P-C4'-P energy: -9.533
tors. eta vs tors. theta energy: -20.223
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: 210
Temperature: 1.157143
Total energy: -303.837522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.837522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.205797 (E_RNA)
where:
Base-Base interactions energy: -213.617
where: short stacking energy: -90.284
Base-Backbone interact. energy: -0.284
local terms energy: -90.304609
where:
bonds (distance) C4'-P energy: -18.498
bonds (distance) P-C4' energy: -19.305
flat angles C4'-P-C4' energy: -18.479
flat angles P-C4'-P energy: -11.281
tors. eta vs tors. theta energy: -22.742
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: 6, replica: 6
=====================================
Write number: 210
Temperature: 1.221429
Total energy: -270.449274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.449274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.498148 (E_RNA)
where:
Base-Base interactions energy: -198.935
where: short stacking energy: -74.483
Base-Backbone interact. energy: -0.045
local terms energy: -71.517707
where:
bonds (distance) C4'-P energy: -10.592
bonds (distance) P-C4' energy: -15.363
flat angles C4'-P-C4' energy: -18.067
flat angles P-C4'-P energy: -11.296
tors. eta vs tors. theta energy: -16.200
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 210
Temperature: 1.285714
Total energy: -251.859826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.859826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.924196 (E_RNA)
where:
Base-Base interactions energy: -175.331
where: short stacking energy: -60.950
Base-Backbone interact. energy: -1.332
local terms energy: -75.261946
where:
bonds (distance) C4'-P energy: -16.457
bonds (distance) P-C4' energy: -20.869
flat angles C4'-P-C4' energy: -18.657
flat angles P-C4'-P energy: -11.070
tors. eta vs tors. theta energy: -8.210
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -221.150265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.150265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.554677 (E_RNA)
where:
Base-Base interactions energy: -144.671
where: short stacking energy: -48.077
Base-Backbone interact. energy: -0.566
local terms energy: -78.318084
where:
bonds (distance) C4'-P energy: -17.629
bonds (distance) P-C4' energy: -20.521
flat angles C4'-P-C4' energy: -16.506
flat angles P-C4'-P energy: -8.733
tors. eta vs tors. theta energy: -14.929
Dist. restrs. and SS energy: 2.404 (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: 3
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -330.378332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.378332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.599537 (E_RNA)
where:
Base-Base interactions energy: -236.433
where: short stacking energy: -99.698
Base-Backbone interact. energy: -1.090
local terms energy: -93.076181
where:
bonds (distance) C4'-P energy: -16.896
bonds (distance) P-C4' energy: -21.235
flat angles C4'-P-C4' energy: -18.702
flat angles P-C4'-P energy: -13.864
tors. eta vs tors. theta energy: -22.380
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: 211
Temperature: 0.964286
Total energy: -330.316422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.316422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.367071 (E_RNA)
where:
Base-Base interactions energy: -234.271
where: short stacking energy: -84.148
Base-Backbone interact. energy: -0.711
local terms energy: -95.385070
where:
bonds (distance) C4'-P energy: -18.940
bonds (distance) P-C4' energy: -23.081
flat angles C4'-P-C4' energy: -19.622
flat angles P-C4'-P energy: -15.498
tors. eta vs tors. theta energy: -18.244
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 211
Temperature: 1.028571
Total energy: -327.860162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.860162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.888933 (E_RNA)
where:
Base-Base interactions energy: -236.390
where: short stacking energy: -92.763
Base-Backbone interact. energy: -0.582
local terms energy: -90.916287
where:
bonds (distance) C4'-P energy: -18.154
bonds (distance) P-C4' energy: -17.662
flat angles C4'-P-C4' energy: -20.682
flat angles P-C4'-P energy: -11.488
tors. eta vs tors. theta energy: -22.930
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 211
Temperature: 1.092857
Total energy: -318.731025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.731025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.806313 (E_RNA)
where:
Base-Base interactions energy: -233.352
where: short stacking energy: -91.991
Base-Backbone interact. energy: 0.306
local terms energy: -85.760576
where:
bonds (distance) C4'-P energy: -15.424
bonds (distance) P-C4' energy: -20.405
flat angles C4'-P-C4' energy: -16.214
flat angles P-C4'-P energy: -8.171
tors. eta vs tors. theta energy: -25.546
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: 211
Temperature: 1.157143
Total energy: -304.367522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.367522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.409294 (E_RNA)
where:
Base-Base interactions energy: -228.314
where: short stacking energy: -79.639
Base-Backbone interact. energy: -0.459
local terms energy: -75.636520
where:
bonds (distance) C4'-P energy: -13.394
bonds (distance) P-C4' energy: -17.856
flat angles C4'-P-C4' energy: -14.903
flat angles P-C4'-P energy: -11.176
tors. eta vs tors. theta energy: -18.307
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: 6
=====================================
Write number: 211
Temperature: 1.221429
Total energy: -278.574771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.574771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.574771 (E_RNA)
where:
Base-Base interactions energy: -193.345
where: short stacking energy: -66.258
Base-Backbone interact. energy: -0.709
local terms energy: -84.520605
where:
bonds (distance) C4'-P energy: -15.340
bonds (distance) P-C4' energy: -18.322
flat angles C4'-P-C4' energy: -17.436
flat angles P-C4'-P energy: -14.525
tors. eta vs tors. theta energy: -18.898
Dist. restrs. and SS energy: -0.000 (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: 211
Temperature: 1.285714
Total energy: -250.135844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.135844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.677498 (E_RNA)
where:
Base-Base interactions energy: -179.839
where: short stacking energy: -67.628
Base-Backbone interact. energy: -0.293
local terms energy: -70.545475
where:
bonds (distance) C4'-P energy: -14.668
bonds (distance) P-C4' energy: -11.997
flat angles C4'-P-C4' energy: -17.763
flat angles P-C4'-P energy: -13.479
tors. eta vs tors. theta energy: -12.638
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: 8, replica: 4
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -224.906367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.906367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.106901 (E_RNA)
where:
Base-Base interactions energy: -162.199
where: short stacking energy: -50.448
Base-Backbone interact. energy: -0.885
local terms energy: -65.023298
where:
bonds (distance) C4'-P energy: -14.780
bonds (distance) P-C4' energy: -16.156
flat angles C4'-P-C4' energy: -19.105
flat angles P-C4'-P energy: -2.770
tors. eta vs tors. theta energy: -12.213
Dist. restrs. and SS energy: 3.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -331.411565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.411565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.664332 (E_RNA)
where:
Base-Base interactions energy: -231.885
where: short stacking energy: -84.482
Base-Backbone interact. energy: 0.092
local terms energy: -99.871197
where:
bonds (distance) C4'-P energy: -19.995
bonds (distance) P-C4' energy: -21.073
flat angles C4'-P-C4' energy: -22.182
flat angles P-C4'-P energy: -15.903
tors. eta vs tors. theta energy: -20.718
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: 2, replica: 3
=====================================
Write number: 212
Temperature: 0.964286
Total energy: -332.796056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.796056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.911107 (E_RNA)
where:
Base-Base interactions energy: -234.357
where: short stacking energy: -92.866
Base-Backbone interact. energy: 0.178
local terms energy: -98.732301
where:
bonds (distance) C4'-P energy: -15.418
bonds (distance) P-C4' energy: -21.334
flat angles C4'-P-C4' energy: -21.279
flat angles P-C4'-P energy: -13.545
tors. eta vs tors. theta energy: -27.156
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 212
Temperature: 1.028571
Total energy: -329.841818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.841818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.978829 (E_RNA)
where:
Base-Base interactions energy: -244.155
where: short stacking energy: -99.588
Base-Backbone interact. energy: -0.320
local terms energy: -85.503916
where:
bonds (distance) C4'-P energy: -16.259
bonds (distance) P-C4' energy: -13.514
flat angles C4'-P-C4' energy: -17.118
flat angles P-C4'-P energy: -15.161
tors. eta vs tors. theta energy: -23.452
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: 2
=====================================
Write number: 212
Temperature: 1.092857
Total energy: -328.955513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.955513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.958170 (E_RNA)
where:
Base-Base interactions energy: -234.705
where: short stacking energy: -89.882
Base-Backbone interact. energy: -0.533
local terms energy: -93.720126
where:
bonds (distance) C4'-P energy: -18.661
bonds (distance) P-C4' energy: -18.928
flat angles C4'-P-C4' energy: -18.461
flat angles P-C4'-P energy: -15.705
tors. eta vs tors. theta energy: -21.965
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: 1
=====================================
Write number: 212
Temperature: 1.157143
Total energy: -292.844621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.844621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.941173 (E_RNA)
where:
Base-Base interactions energy: -207.046
where: short stacking energy: -73.841
Base-Backbone interact. energy: -0.571
local terms energy: -85.324755
where:
bonds (distance) C4'-P energy: -22.054
bonds (distance) P-C4' energy: -14.770
flat angles C4'-P-C4' energy: -17.262
flat angles P-C4'-P energy: -12.290
tors. eta vs tors. theta energy: -18.948
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 212
Temperature: 1.221429
Total energy: -277.263953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.263953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.582611 (E_RNA)
where:
Base-Base interactions energy: -191.896
where: short stacking energy: -73.807
Base-Backbone interact. energy: -1.031
local terms energy: -84.655709
where:
bonds (distance) C4'-P energy: -17.282
bonds (distance) P-C4' energy: -14.889
flat angles C4'-P-C4' energy: -22.213
flat angles P-C4'-P energy: -11.284
tors. eta vs tors. theta energy: -18.988
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 212
Temperature: 1.285714
Total energy: -235.908520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.908520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.081334 (E_RNA)
where:
Base-Base interactions energy: -166.628
where: short stacking energy: -62.096
Base-Backbone interact. energy: -0.534
local terms energy: -68.919612
where:
bonds (distance) C4'-P energy: -16.649
bonds (distance) P-C4' energy: -18.374
flat angles C4'-P-C4' energy: -11.387
flat angles P-C4'-P energy: -7.160
tors. eta vs tors. theta energy: -15.350
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -201.858686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.858686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.594383 (E_RNA)
where:
Base-Base interactions energy: -141.915
where: short stacking energy: -51.439
Base-Backbone interact. energy: 0.077
local terms energy: -65.756120
where:
bonds (distance) C4'-P energy: -20.479
bonds (distance) P-C4' energy: -10.748
flat angles C4'-P-C4' energy: -17.526
flat angles P-C4'-P energy: -8.289
tors. eta vs tors. theta energy: -8.714
Dist. restrs. and SS energy: 5.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -324.960510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.960510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.991063 (E_RNA)
where:
Base-Base interactions energy: -226.287
where: short stacking energy: -93.881
Base-Backbone interact. energy: 0.348
local terms energy: -99.051667
where:
bonds (distance) C4'-P energy: -16.470
bonds (distance) P-C4' energy: -20.754
flat angles C4'-P-C4' energy: -20.682
flat angles P-C4'-P energy: -16.955
tors. eta vs tors. theta energy: -24.191
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: 3
=====================================
Write number: 213
Temperature: 0.964286
Total energy: -326.398747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.398747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.571758 (E_RNA)
where:
Base-Base interactions energy: -225.158
where: short stacking energy: -95.375
Base-Backbone interact. energy: -0.177
local terms energy: -101.236435
where:
bonds (distance) C4'-P energy: -19.772
bonds (distance) P-C4' energy: -17.621
flat angles C4'-P-C4' energy: -22.838
flat angles P-C4'-P energy: -14.913
tors. eta vs tors. theta energy: -26.093
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 213
Temperature: 1.028571
Total energy: -325.012183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.012183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.078570 (E_RNA)
where:
Base-Base interactions energy: -232.925
where: short stacking energy: -90.584
Base-Backbone interact. energy: -1.031
local terms energy: -91.122518
where:
bonds (distance) C4'-P energy: -17.127
bonds (distance) P-C4' energy: -18.995
flat angles C4'-P-C4' energy: -17.034
flat angles P-C4'-P energy: -13.182
tors. eta vs tors. theta energy: -24.785
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: 2
=====================================
Write number: 213
Temperature: 1.092857
Total energy: -322.121159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.121159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.164381 (E_RNA)
where:
Base-Base interactions energy: -231.238
where: short stacking energy: -88.054
Base-Backbone interact. energy: -0.266
local terms energy: -90.660708
where:
bonds (distance) C4'-P energy: -16.140
bonds (distance) P-C4' energy: -17.061
flat angles C4'-P-C4' energy: -20.115
flat angles P-C4'-P energy: -14.400
tors. eta vs tors. theta energy: -22.945
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: 213
Temperature: 1.157143
Total energy: -295.749276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.749276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.783715 (E_RNA)
where:
Base-Base interactions energy: -216.092
where: short stacking energy: -84.815
Base-Backbone interact. energy: -0.824
local terms energy: -78.867798
where:
bonds (distance) C4'-P energy: -17.534
bonds (distance) P-C4' energy: -14.241
flat angles C4'-P-C4' energy: -19.492
flat angles P-C4'-P energy: -6.316
tors. eta vs tors. theta energy: -21.286
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: 7
=====================================
Write number: 213
Temperature: 1.221429
Total energy: -257.068867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.068867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.068867 (E_RNA)
where:
Base-Base interactions energy: -177.064
where: short stacking energy: -61.511
Base-Backbone interact. energy: -1.388
local terms energy: -78.616778
where:
bonds (distance) C4'-P energy: -14.350
bonds (distance) P-C4' energy: -20.004
flat angles C4'-P-C4' energy: -14.734
flat angles P-C4'-P energy: -10.692
tors. eta vs tors. theta energy: -18.837
Dist. restrs. and SS energy: 0.000 (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: 213
Temperature: 1.285714
Total energy: -260.744952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.744952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.096532 (E_RNA)
where:
Base-Base interactions energy: -184.106
where: short stacking energy: -69.075
Base-Backbone interact. energy: -0.607
local terms energy: -76.383671
where:
bonds (distance) C4'-P energy: -13.972
bonds (distance) P-C4' energy: -17.979
flat angles C4'-P-C4' energy: -20.851
flat angles P-C4'-P energy: -9.384
tors. eta vs tors. theta energy: -14.198
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: 4
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -211.545863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.545863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.192914 (E_RNA)
where:
Base-Base interactions energy: -149.386
where: short stacking energy: -61.236
Base-Backbone interact. energy: -0.991
local terms energy: -77.816317
where:
bonds (distance) C4'-P energy: -18.275
bonds (distance) P-C4' energy: -14.673
flat angles C4'-P-C4' energy: -17.822
flat angles P-C4'-P energy: -14.807
tors. eta vs tors. theta energy: -12.240
Dist. restrs. and SS energy: 16.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -340.593588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.593588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.633133 (E_RNA)
where:
Base-Base interactions energy: -246.072
where: short stacking energy: -102.358
Base-Backbone interact. energy: -0.244
local terms energy: -94.317159
where:
bonds (distance) C4'-P energy: -15.863
bonds (distance) P-C4' energy: -19.083
flat angles C4'-P-C4' energy: -19.583
flat angles P-C4'-P energy: -14.070
tors. eta vs tors. theta energy: -25.718
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: 214
Temperature: 0.964286
Total energy: -319.548224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.548224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.636444 (E_RNA)
where:
Base-Base interactions energy: -242.622
where: short stacking energy: -91.515
Base-Backbone interact. energy: -0.387
local terms energy: -76.627707
where:
bonds (distance) C4'-P energy: -14.754
bonds (distance) P-C4' energy: -10.909
flat angles C4'-P-C4' energy: -15.876
flat angles P-C4'-P energy: -11.166
tors. eta vs tors. theta energy: -23.922
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 214
Temperature: 1.028571
Total energy: -325.042415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.042415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.057184 (E_RNA)
where:
Base-Base interactions energy: -223.713
where: short stacking energy: -92.410
Base-Backbone interact. energy: -0.439
local terms energy: -100.904597
where:
bonds (distance) C4'-P energy: -20.350
bonds (distance) P-C4' energy: -23.001
flat angles C4'-P-C4' energy: -20.336
flat angles P-C4'-P energy: -16.013
tors. eta vs tors. theta energy: -21.205
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: 2
=====================================
Write number: 214
Temperature: 1.092857
Total energy: -303.258250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.258250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.596444 (E_RNA)
where:
Base-Base interactions energy: -210.336
where: short stacking energy: -79.212
Base-Backbone interact. energy: -0.778
local terms energy: -92.481885
where:
bonds (distance) C4'-P energy: -16.996
bonds (distance) P-C4' energy: -16.635
flat angles C4'-P-C4' energy: -20.918
flat angles P-C4'-P energy: -12.323
tors. eta vs tors. theta energy: -25.610
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 214
Temperature: 1.157143
Total energy: -309.615141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.615141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.062731 (E_RNA)
where:
Base-Base interactions energy: -222.046
where: short stacking energy: -81.671
Base-Backbone interact. energy: -0.624
local terms energy: -87.393004
where:
bonds (distance) C4'-P energy: -19.321
bonds (distance) P-C4' energy: -21.589
flat angles C4'-P-C4' energy: -18.667
flat angles P-C4'-P energy: -9.000
tors. eta vs tors. theta energy: -18.816
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: 6, replica: 7
=====================================
Write number: 214
Temperature: 1.221429
Total energy: -249.143862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.143862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.740574 (E_RNA)
where:
Base-Base interactions energy: -164.418
where: short stacking energy: -65.757
Base-Backbone interact. energy: -0.521
local terms energy: -84.801526
where:
bonds (distance) C4'-P energy: -17.517
bonds (distance) P-C4' energy: -19.882
flat angles C4'-P-C4' energy: -19.665
flat angles P-C4'-P energy: -7.888
tors. eta vs tors. theta energy: -19.851
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 214
Temperature: 1.285714
Total energy: -268.379519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.379519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.487926 (E_RNA)
where:
Base-Base interactions energy: -201.182
where: short stacking energy: -74.441
Base-Backbone interact. energy: 0.741
local terms energy: -68.046944
where:
bonds (distance) C4'-P energy: -8.925
bonds (distance) P-C4' energy: -18.332
flat angles C4'-P-C4' energy: -16.639
flat angles P-C4'-P energy: -8.991
tors. eta vs tors. theta energy: -15.160
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -189.530126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.530126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.754186 (E_RNA)
where:
Base-Base interactions energy: -135.779
where: short stacking energy: -56.370
Base-Backbone interact. energy: 0.737
local terms energy: -64.712643
where:
bonds (distance) C4'-P energy: -19.744
bonds (distance) P-C4' energy: -8.810
flat angles C4'-P-C4' energy: -14.540
flat angles P-C4'-P energy: -11.885
tors. eta vs tors. theta energy: -9.733
Dist. restrs. and SS energy: 10.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -338.783363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.783363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.868527 (E_RNA)
where:
Base-Base interactions energy: -239.480
where: short stacking energy: -101.591
Base-Backbone interact. energy: -0.342
local terms energy: -99.046490
where:
bonds (distance) C4'-P energy: -17.111
bonds (distance) P-C4' energy: -20.936
flat angles C4'-P-C4' energy: -22.547
flat angles P-C4'-P energy: -11.514
tors. eta vs tors. theta energy: -26.937
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 215
Temperature: 0.964286
Total energy: -337.624535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.624535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.812197 (E_RNA)
where:
Base-Base interactions energy: -235.727
where: short stacking energy: -88.933
Base-Backbone interact. energy: -0.483
local terms energy: -101.602549
where:
bonds (distance) C4'-P energy: -20.784
bonds (distance) P-C4' energy: -21.045
flat angles C4'-P-C4' energy: -22.024
flat angles P-C4'-P energy: -14.783
tors. eta vs tors. theta energy: -22.967
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 215
Temperature: 1.028571
Total energy: -328.465961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.465961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.557182 (E_RNA)
where:
Base-Base interactions energy: -233.957
where: short stacking energy: -95.042
Base-Backbone interact. energy: 0.349
local terms energy: -94.949174
where:
bonds (distance) C4'-P energy: -21.476
bonds (distance) P-C4' energy: -18.427
flat angles C4'-P-C4' energy: -20.764
flat angles P-C4'-P energy: -11.707
tors. eta vs tors. theta energy: -22.575
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: 1
=====================================
Write number: 215
Temperature: 1.092857
Total energy: -306.590343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.590343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.929801 (E_RNA)
where:
Base-Base interactions energy: -218.784
where: short stacking energy: -82.193
Base-Backbone interact. energy: -0.539
local terms energy: -87.606948
where:
bonds (distance) C4'-P energy: -19.115
bonds (distance) P-C4' energy: -18.309
flat angles C4'-P-C4' energy: -18.010
flat angles P-C4'-P energy: -12.139
tors. eta vs tors. theta energy: -20.034
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 215
Temperature: 1.157143
Total energy: -320.886587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.886587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.977710 (E_RNA)
where:
Base-Base interactions energy: -232.715
where: short stacking energy: -85.534
Base-Backbone interact. energy: -0.239
local terms energy: -88.023744
where:
bonds (distance) C4'-P energy: -15.745
bonds (distance) P-C4' energy: -17.193
flat angles C4'-P-C4' energy: -22.534
flat angles P-C4'-P energy: -11.508
tors. eta vs tors. theta energy: -21.044
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: 215
Temperature: 1.221429
Total energy: -277.344625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.344625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.394204 (E_RNA)
where:
Base-Base interactions energy: -193.488
where: short stacking energy: -68.003
Base-Backbone interact. energy: 0.641
local terms energy: -84.547179
where:
bonds (distance) C4'-P energy: -18.094
bonds (distance) P-C4' energy: -14.021
flat angles C4'-P-C4' energy: -20.886
flat angles P-C4'-P energy: -12.675
tors. eta vs tors. theta energy: -18.872
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: 7
=====================================
Write number: 215
Temperature: 1.285714
Total energy: -262.718725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.718725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.687041 (E_RNA)
where:
Base-Base interactions energy: -182.394
where: short stacking energy: -69.815
Base-Backbone interact. energy: -0.720
local terms energy: -83.572340
where:
bonds (distance) C4'-P energy: -18.842
bonds (distance) P-C4' energy: -17.070
flat angles C4'-P-C4' energy: -16.305
flat angles P-C4'-P energy: -13.359
tors. eta vs tors. theta energy: -17.996
Dist. restrs. and SS energy: 3.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -212.415675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.415675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.876911 (E_RNA)
where:
Base-Base interactions energy: -154.612
where: short stacking energy: -61.271
Base-Backbone interact. energy: 1.171
local terms energy: -60.436238
where:
bonds (distance) C4'-P energy: -16.619
bonds (distance) P-C4' energy: -16.963
flat angles C4'-P-C4' energy: -5.449
flat angles P-C4'-P energy: -6.984
tors. eta vs tors. theta energy: -14.421
Dist. restrs. and SS energy: 1.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -339.027042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.027042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.068812 (E_RNA)
where:
Base-Base interactions energy: -244.053
where: short stacking energy: -95.376
Base-Backbone interact. energy: -0.330
local terms energy: -94.686285
where:
bonds (distance) C4'-P energy: -19.510
bonds (distance) P-C4' energy: -20.047
flat angles C4'-P-C4' energy: -19.878
flat angles P-C4'-P energy: -12.677
tors. eta vs tors. theta energy: -22.575
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 216
Temperature: 0.964286
Total energy: -337.380830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.380830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.454301 (E_RNA)
where:
Base-Base interactions energy: -243.218
where: short stacking energy: -93.465
Base-Backbone interact. energy: -0.551
local terms energy: -93.684884
where:
bonds (distance) C4'-P energy: -20.011
bonds (distance) P-C4' energy: -18.994
flat angles C4'-P-C4' energy: -20.958
flat angles P-C4'-P energy: -10.705
tors. eta vs tors. theta energy: -23.017
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 216
Temperature: 1.028571
Total energy: -333.114925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.114925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.217606 (E_RNA)
where:
Base-Base interactions energy: -241.203
where: short stacking energy: -90.022
Base-Backbone interact. energy: -0.502
local terms energy: -91.512582
where:
bonds (distance) C4'-P energy: -17.179
bonds (distance) P-C4' energy: -18.466
flat angles C4'-P-C4' energy: -18.250
flat angles P-C4'-P energy: -15.382
tors. eta vs tors. theta energy: -22.236
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: 1
=====================================
Write number: 216
Temperature: 1.092857
Total energy: -310.682447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.682447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.740408 (E_RNA)
where:
Base-Base interactions energy: -229.508
where: short stacking energy: -88.739
Base-Backbone interact. energy: -0.964
local terms energy: -80.269204
where:
bonds (distance) C4'-P energy: -15.225
bonds (distance) P-C4' energy: -14.500
flat angles C4'-P-C4' energy: -14.804
flat angles P-C4'-P energy: -14.575
tors. eta vs tors. theta energy: -21.165
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: 216
Temperature: 1.157143
Total energy: -299.613843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.613843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.953659 (E_RNA)
where:
Base-Base interactions energy: -217.342
where: short stacking energy: -77.164
Base-Backbone interact. energy: -0.338
local terms energy: -82.273183
where:
bonds (distance) C4'-P energy: -18.307
bonds (distance) P-C4' energy: -16.872
flat angles C4'-P-C4' energy: -17.751
flat angles P-C4'-P energy: -9.121
tors. eta vs tors. theta energy: -20.221
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 216
Temperature: 1.221429
Total energy: -283.414616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.414616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.538927 (E_RNA)
where:
Base-Base interactions energy: -207.601
where: short stacking energy: -84.077
Base-Backbone interact. energy: 1.454
local terms energy: -77.391963
where:
bonds (distance) C4'-P energy: -8.343
bonds (distance) P-C4' energy: -15.344
flat angles C4'-P-C4' energy: -16.569
flat angles P-C4'-P energy: -14.586
tors. eta vs tors. theta energy: -22.551
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: 7
=====================================
Write number: 216
Temperature: 1.285714
Total energy: -240.516020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.516020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.949101 (E_RNA)
where:
Base-Base interactions energy: -181.297
where: short stacking energy: -63.202
Base-Backbone interact. energy: -0.286
local terms energy: -59.366440
where:
bonds (distance) C4'-P energy: -8.984
bonds (distance) P-C4' energy: -17.345
flat angles C4'-P-C4' energy: -12.190
flat angles P-C4'-P energy: -8.129
tors. eta vs tors. theta energy: -12.718
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -200.297955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.297955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.208243 (E_RNA)
where:
Base-Base interactions energy: -133.382
where: short stacking energy: -46.141
Base-Backbone interact. energy: -0.591
local terms energy: -73.234992
where:
bonds (distance) C4'-P energy: -17.904
bonds (distance) P-C4' energy: -20.849
flat angles C4'-P-C4' energy: -16.796
flat angles P-C4'-P energy: -10.282
tors. eta vs tors. theta energy: -7.404
Dist. restrs. and SS energy: 6.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -330.666867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.666867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.687742 (E_RNA)
where:
Base-Base interactions energy: -237.142
where: short stacking energy: -92.352
Base-Backbone interact. energy: -0.560
local terms energy: -92.986164
where:
bonds (distance) C4'-P energy: -17.084
bonds (distance) P-C4' energy: -17.811
flat angles C4'-P-C4' energy: -19.533
flat angles P-C4'-P energy: -15.652
tors. eta vs tors. theta energy: -22.907
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 217
Temperature: 0.964286
Total energy: -320.971158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.971158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.004648 (E_RNA)
where:
Base-Base interactions energy: -228.307
where: short stacking energy: -94.237
Base-Backbone interact. energy: -1.184
local terms energy: -91.513277
where:
bonds (distance) C4'-P energy: -20.826
bonds (distance) P-C4' energy: -16.349
flat angles C4'-P-C4' energy: -18.158
flat angles P-C4'-P energy: -13.232
tors. eta vs tors. theta energy: -22.948
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: 3
=====================================
Write number: 217
Temperature: 1.028571
Total energy: -323.694525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.694525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.787283 (E_RNA)
where:
Base-Base interactions energy: -234.431
where: short stacking energy: -91.479
Base-Backbone interact. energy: -0.379
local terms energy: -88.977259
where:
bonds (distance) C4'-P energy: -12.159
bonds (distance) P-C4' energy: -21.661
flat angles C4'-P-C4' energy: -17.709
flat angles P-C4'-P energy: -13.089
tors. eta vs tors. theta energy: -24.359
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: 217
Temperature: 1.092857
Total energy: -315.244941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.244941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.438740 (E_RNA)
where:
Base-Base interactions energy: -224.855
where: short stacking energy: -84.038
Base-Backbone interact. energy: 1.053
local terms energy: -91.637216
where:
bonds (distance) C4'-P energy: -17.323
bonds (distance) P-C4' energy: -21.821
flat angles C4'-P-C4' energy: -19.950
flat angles P-C4'-P energy: -8.117
tors. eta vs tors. theta energy: -24.426
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: 2
=====================================
Write number: 217
Temperature: 1.157143
Total energy: -304.805529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.805529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.036395 (E_RNA)
where:
Base-Base interactions energy: -211.234
where: short stacking energy: -81.299
Base-Backbone interact. energy: -0.142
local terms energy: -93.660424
where:
bonds (distance) C4'-P energy: -18.036
bonds (distance) P-C4' energy: -19.647
flat angles C4'-P-C4' energy: -19.297
flat angles P-C4'-P energy: -14.240
tors. eta vs tors. theta energy: -22.441
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 217
Temperature: 1.221429
Total energy: -273.269363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.269363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.611014 (E_RNA)
where:
Base-Base interactions energy: -196.752
where: short stacking energy: -75.830
Base-Backbone interact. energy: -0.983
local terms energy: -75.876043
where:
bonds (distance) C4'-P energy: -18.785
bonds (distance) P-C4' energy: -15.625
flat angles C4'-P-C4' energy: -19.198
flat angles P-C4'-P energy: -3.050
tors. eta vs tors. theta energy: -19.219
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 217
Temperature: 1.285714
Total energy: -243.802101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.802101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.033589 (E_RNA)
where:
Base-Base interactions energy: -175.287
where: short stacking energy: -68.768
Base-Backbone interact. energy: -0.164
local terms energy: -71.582756
where:
bonds (distance) C4'-P energy: -15.373
bonds (distance) P-C4' energy: -15.438
flat angles C4'-P-C4' energy: -17.943
flat angles P-C4'-P energy: -8.445
tors. eta vs tors. theta energy: -14.384
Dist. restrs. and SS energy: 3.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -205.825513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.825513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.141411 (E_RNA)
where:
Base-Base interactions energy: -145.386
where: short stacking energy: -49.872
Base-Backbone interact. energy: -0.340
local terms energy: -64.415654
where:
bonds (distance) C4'-P energy: -10.399
bonds (distance) P-C4' energy: -17.553
flat angles C4'-P-C4' energy: -18.687
flat angles P-C4'-P energy: -8.577
tors. eta vs tors. theta energy: -9.198
Dist. restrs. and SS energy: 4.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -337.669275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.669275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.720883 (E_RNA)
where:
Base-Base interactions energy: -244.661
where: short stacking energy: -96.545
Base-Backbone interact. energy: -0.980
local terms energy: -92.079277
where:
bonds (distance) C4'-P energy: -21.728
bonds (distance) P-C4' energy: -17.839
flat angles C4'-P-C4' energy: -20.543
flat angles P-C4'-P energy: -12.897
tors. eta vs tors. theta energy: -19.072
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 218
Temperature: 0.964286
Total energy: -318.607863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.607863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.622080 (E_RNA)
where:
Base-Base interactions energy: -222.778
where: short stacking energy: -80.603
Base-Backbone interact. energy: -0.390
local terms energy: -95.453648
where:
bonds (distance) C4'-P energy: -14.959
bonds (distance) P-C4' energy: -21.759
flat angles C4'-P-C4' energy: -23.113
flat angles P-C4'-P energy: -15.351
tors. eta vs tors. theta energy: -20.272
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: 3
=====================================
Write number: 218
Temperature: 1.028571
Total energy: -326.352400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.352400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.577227 (E_RNA)
where:
Base-Base interactions energy: -231.196
where: short stacking energy: -98.205
Base-Backbone interact. energy: -1.787
local terms energy: -93.594517
where:
bonds (distance) C4'-P energy: -17.327
bonds (distance) P-C4' energy: -17.654
flat angles C4'-P-C4' energy: -20.045
flat angles P-C4'-P energy: -13.230
tors. eta vs tors. theta energy: -25.339
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 218
Temperature: 1.092857
Total energy: -311.317387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.317387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.462569 (E_RNA)
where:
Base-Base interactions energy: -219.520
where: short stacking energy: -86.662
Base-Backbone interact. energy: -0.754
local terms energy: -91.188572
where:
bonds (distance) C4'-P energy: -14.301
bonds (distance) P-C4' energy: -19.392
flat angles C4'-P-C4' energy: -19.100
flat angles P-C4'-P energy: -17.837
tors. eta vs tors. theta energy: -20.559
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: 6
=====================================
Write number: 218
Temperature: 1.157143
Total energy: -276.175553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.175553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.410615 (E_RNA)
where:
Base-Base interactions energy: -203.112
where: short stacking energy: -73.121
Base-Backbone interact. energy: -0.251
local terms energy: -73.047620
where:
bonds (distance) C4'-P energy: -7.260
bonds (distance) P-C4' energy: -20.099
flat angles C4'-P-C4' energy: -15.533
flat angles P-C4'-P energy: -10.876
tors. eta vs tors. theta energy: -19.279
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: 2
=====================================
Write number: 218
Temperature: 1.221429
Total energy: -305.091775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.091775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.190875 (E_RNA)
where:
Base-Base interactions energy: -221.014
where: short stacking energy: -88.281
Base-Backbone interact. energy: 0.784
local terms energy: -84.960367
where:
bonds (distance) C4'-P energy: -12.192
bonds (distance) P-C4' energy: -21.743
flat angles C4'-P-C4' energy: -17.731
flat angles P-C4'-P energy: -12.226
tors. eta vs tors. theta energy: -21.069
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: 7
=====================================
Write number: 218
Temperature: 1.285714
Total energy: -237.803141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.803141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.207119 (E_RNA)
where:
Base-Base interactions energy: -168.197
where: short stacking energy: -65.290
Base-Backbone interact. energy: -0.300
local terms energy: -69.709513
where:
bonds (distance) C4'-P energy: -15.654
bonds (distance) P-C4' energy: -16.617
flat angles C4'-P-C4' energy: -14.739
flat angles P-C4'-P energy: -7.559
tors. eta vs tors. theta energy: -15.141
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -197.341386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.341386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.765136 (E_RNA)
where:
Base-Base interactions energy: -136.283
where: short stacking energy: -55.992
Base-Backbone interact. energy: -2.584
local terms energy: -61.898166
where:
bonds (distance) C4'-P energy: -14.892
bonds (distance) P-C4' energy: -16.320
flat angles C4'-P-C4' energy: -8.627
flat angles P-C4'-P energy: -9.648
tors. eta vs tors. theta energy: -12.412
Dist. restrs. and SS energy: 3.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -340.913728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.913728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.927482 (E_RNA)
where:
Base-Base interactions energy: -239.494
where: short stacking energy: -97.341
Base-Backbone interact. energy: -1.330
local terms energy: -100.103831
where:
bonds (distance) C4'-P energy: -17.963
bonds (distance) P-C4' energy: -20.425
flat angles C4'-P-C4' energy: -19.962
flat angles P-C4'-P energy: -16.379
tors. eta vs tors. theta energy: -25.374
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: 5
=====================================
Write number: 219
Temperature: 0.964286
Total energy: -326.827321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.827321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.042345 (E_RNA)
where:
Base-Base interactions energy: -226.929
where: short stacking energy: -93.208
Base-Backbone interact. energy: -0.068
local terms energy: -100.045480
where:
bonds (distance) C4'-P energy: -21.160
bonds (distance) P-C4' energy: -24.090
flat angles C4'-P-C4' energy: -19.572
flat angles P-C4'-P energy: -13.950
tors. eta vs tors. theta energy: -21.274
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: 3
=====================================
Write number: 219
Temperature: 1.028571
Total energy: -317.265126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.265126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.527180 (E_RNA)
where:
Base-Base interactions energy: -228.837
where: short stacking energy: -90.684
Base-Backbone interact. energy: -0.342
local terms energy: -88.348736
where:
bonds (distance) C4'-P energy: -17.844
bonds (distance) P-C4' energy: -21.076
flat angles C4'-P-C4' energy: -19.460
flat angles P-C4'-P energy: -6.630
tors. eta vs tors. theta energy: -23.339
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: 4, replica: 6
=====================================
Write number: 219
Temperature: 1.092857
Total energy: -297.672148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.672148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.968602 (E_RNA)
where:
Base-Base interactions energy: -203.234
where: short stacking energy: -83.179
Base-Backbone interact. energy: -0.558
local terms energy: -94.177287
where:
bonds (distance) C4'-P energy: -16.409
bonds (distance) P-C4' energy: -20.107
flat angles C4'-P-C4' energy: -19.532
flat angles P-C4'-P energy: -15.296
tors. eta vs tors. theta energy: -22.834
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: 5, replica: 1
=====================================
Write number: 219
Temperature: 1.157143
Total energy: -297.766770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.766770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.815816 (E_RNA)
where:
Base-Base interactions energy: -209.687
where: short stacking energy: -77.520
Base-Backbone interact. energy: -0.109
local terms energy: -88.019877
where:
bonds (distance) C4'-P energy: -16.559
bonds (distance) P-C4' energy: -16.611
flat angles C4'-P-C4' energy: -19.847
flat angles P-C4'-P energy: -13.830
tors. eta vs tors. theta energy: -21.173
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 219
Temperature: 1.221429
Total energy: -303.359416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.359416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.394698 (E_RNA)
where:
Base-Base interactions energy: -210.756
where: short stacking energy: -78.806
Base-Backbone interact. energy: -0.859
local terms energy: -91.780082
where:
bonds (distance) C4'-P energy: -17.874
bonds (distance) P-C4' energy: -20.431
flat angles C4'-P-C4' energy: -15.480
flat angles P-C4'-P energy: -14.924
tors. eta vs tors. theta energy: -23.070
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: 7
=====================================
Write number: 219
Temperature: 1.285714
Total energy: -240.045616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.045616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.562895 (E_RNA)
where:
Base-Base interactions energy: -171.487
where: short stacking energy: -68.949
Base-Backbone interact. energy: 2.142
local terms energy: -71.217931
where:
bonds (distance) C4'-P energy: -13.492
bonds (distance) P-C4' energy: -15.721
flat angles C4'-P-C4' energy: -13.547
flat angles P-C4'-P energy: -10.689
tors. eta vs tors. theta energy: -17.768
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: 8, replica: 4
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -212.912400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.912400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.848557 (E_RNA)
where:
Base-Base interactions energy: -150.722
where: short stacking energy: -52.065
Base-Backbone interact. energy: -1.517
local terms energy: -65.609981
where:
bonds (distance) C4'-P energy: -17.361
bonds (distance) P-C4' energy: -18.919
flat angles C4'-P-C4' energy: -9.754
flat angles P-C4'-P energy: -8.582
tors. eta vs tors. theta energy: -10.995
Dist. restrs. and SS energy: 4.936 (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: 5
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -324.357670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.357670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.519867 (E_RNA)
where:
Base-Base interactions energy: -232.575
where: short stacking energy: -89.193
Base-Backbone interact. energy: 0.062
local terms energy: -92.006866
where:
bonds (distance) C4'-P energy: -13.745
bonds (distance) P-C4' energy: -20.274
flat angles C4'-P-C4' energy: -20.914
flat angles P-C4'-P energy: -16.976
tors. eta vs tors. theta energy: -20.098
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: 8
=====================================
Write number: 220
Temperature: 0.964286
Total energy: -336.210235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.210235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.306400 (E_RNA)
where:
Base-Base interactions energy: -251.761
where: short stacking energy: -102.169
Base-Backbone interact. energy: 0.715
local terms energy: -85.260685
where:
bonds (distance) C4'-P energy: -11.233
bonds (distance) P-C4' energy: -15.877
flat angles C4'-P-C4' energy: -20.132
flat angles P-C4'-P energy: -12.379
tors. eta vs tors. theta energy: -25.640
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 220
Temperature: 1.028571
Total energy: -305.104296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.104296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.130226 (E_RNA)
where:
Base-Base interactions energy: -224.333
where: short stacking energy: -89.694
Base-Backbone interact. energy: -1.144
local terms energy: -79.652800
where:
bonds (distance) C4'-P energy: -15.919
bonds (distance) P-C4' energy: -20.390
flat angles C4'-P-C4' energy: -16.219
flat angles P-C4'-P energy: -4.534
tors. eta vs tors. theta energy: -22.592
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: 3
=====================================
Write number: 220
Temperature: 1.092857
Total energy: -315.880075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.880075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.903675 (E_RNA)
where:
Base-Base interactions energy: -235.663
where: short stacking energy: -91.824
Base-Backbone interact. energy: -0.388
local terms energy: -79.852397
where:
bonds (distance) C4'-P energy: -17.800
bonds (distance) P-C4' energy: -12.876
flat angles C4'-P-C4' energy: -15.400
flat angles P-C4'-P energy: -12.442
tors. eta vs tors. theta energy: -21.334
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 220
Temperature: 1.157143
Total energy: -299.948589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.948589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.187903 (E_RNA)
where:
Base-Base interactions energy: -208.070
where: short stacking energy: -80.279
Base-Backbone interact. energy: 0.004
local terms energy: -92.121914
where:
bonds (distance) C4'-P energy: -19.861
bonds (distance) P-C4' energy: -17.049
flat angles C4'-P-C4' energy: -21.918
flat angles P-C4'-P energy: -12.816
tors. eta vs tors. theta energy: -20.478
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: 1
=====================================
Write number: 220
Temperature: 1.221429
Total energy: -293.786575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.786575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.882604 (E_RNA)
where:
Base-Base interactions energy: -211.827
where: short stacking energy: -73.936
Base-Backbone interact. energy: 0.129
local terms energy: -82.184774
where:
bonds (distance) C4'-P energy: -17.724
bonds (distance) P-C4' energy: -12.423
flat angles C4'-P-C4' energy: -18.008
flat angles P-C4'-P energy: -11.988
tors. eta vs tors. theta energy: -22.042
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: 220
Temperature: 1.285714
Total energy: -222.783834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.783834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.090079 (E_RNA)
where:
Base-Base interactions energy: -151.376
where: short stacking energy: -58.147
Base-Backbone interact. energy: -0.768
local terms energy: -73.945905
where:
bonds (distance) C4'-P energy: -18.738
bonds (distance) P-C4' energy: -14.669
flat angles C4'-P-C4' energy: -14.018
flat angles P-C4'-P energy: -11.257
tors. eta vs tors. theta energy: -15.264
Dist. restrs. and SS energy: 3.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -225.945847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.945847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.140175 (E_RNA)
where:
Base-Base interactions energy: -163.329
where: short stacking energy: -57.532
Base-Backbone interact. energy: -1.879
local terms energy: -60.931850
where:
bonds (distance) C4'-P energy: -10.263
bonds (distance) P-C4' energy: -16.854
flat angles C4'-P-C4' energy: -16.209
flat angles P-C4'-P energy: -4.480
tors. eta vs tors. theta energy: -13.126
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: 5
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -343.174178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.174178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.287882 (E_RNA)
where:
Base-Base interactions energy: -251.254
where: short stacking energy: -95.569
Base-Backbone interact. energy: 2.197
local terms energy: -94.231198
where:
bonds (distance) C4'-P energy: -20.954
bonds (distance) P-C4' energy: -17.055
flat angles C4'-P-C4' energy: -20.429
flat angles P-C4'-P energy: -13.385
tors. eta vs tors. theta energy: -22.408
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: 221
Temperature: 0.964286
Total energy: -330.476842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.476842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.648996 (E_RNA)
where:
Base-Base interactions energy: -238.861
where: short stacking energy: -92.940
Base-Backbone interact. energy: -0.270
local terms energy: -91.517527
where:
bonds (distance) C4'-P energy: -17.575
bonds (distance) P-C4' energy: -16.918
flat angles C4'-P-C4' energy: -19.270
flat angles P-C4'-P energy: -13.231
tors. eta vs tors. theta energy: -24.524
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: 3, replica: 6
=====================================
Write number: 221
Temperature: 1.028571
Total energy: -308.732253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.732253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.939117 (E_RNA)
where:
Base-Base interactions energy: -220.856
where: short stacking energy: -79.908
Base-Backbone interact. energy: -0.141
local terms energy: -87.942023
where:
bonds (distance) C4'-P energy: -16.083
bonds (distance) P-C4' energy: -19.150
flat angles C4'-P-C4' energy: -17.953
flat angles P-C4'-P energy: -12.994
tors. eta vs tors. theta energy: -21.763
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: 4, replica: 3
=====================================
Write number: 221
Temperature: 1.092857
Total energy: -325.244481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.244481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.280624 (E_RNA)
where:
Base-Base interactions energy: -232.627
where: short stacking energy: -87.004
Base-Backbone interact. energy: -0.470
local terms energy: -92.184271
where:
bonds (distance) C4'-P energy: -21.566
bonds (distance) P-C4' energy: -18.384
flat angles C4'-P-C4' energy: -17.530
flat angles P-C4'-P energy: -11.301
tors. eta vs tors. theta energy: -23.402
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: 221
Temperature: 1.157143
Total energy: -295.857823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.857823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.913539 (E_RNA)
where:
Base-Base interactions energy: -217.889
where: short stacking energy: -84.288
Base-Backbone interact. energy: -0.285
local terms energy: -77.738974
where:
bonds (distance) C4'-P energy: -14.620
bonds (distance) P-C4' energy: -11.214
flat angles C4'-P-C4' energy: -19.228
flat angles P-C4'-P energy: -10.350
tors. eta vs tors. theta energy: -22.328
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: 221
Temperature: 1.221429
Total energy: -299.412088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.412088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.518172 (E_RNA)
where:
Base-Base interactions energy: -227.248
where: short stacking energy: -89.163
Base-Backbone interact. energy: 1.464
local terms energy: -73.734309
where:
bonds (distance) C4'-P energy: -10.396
bonds (distance) P-C4' energy: -17.909
flat angles C4'-P-C4' energy: -17.010
flat angles P-C4'-P energy: -9.352
tors. eta vs tors. theta energy: -19.067
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 221
Temperature: 1.285714
Total energy: -218.261669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.261669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.459369 (E_RNA)
where:
Base-Base interactions energy: -155.475
where: short stacking energy: -50.998
Base-Backbone interact. energy: -0.318
local terms energy: -62.666366
where:
bonds (distance) C4'-P energy: -15.542
bonds (distance) P-C4' energy: -13.885
flat angles C4'-P-C4' energy: -12.915
flat angles P-C4'-P energy: -11.422
tors. eta vs tors. theta energy: -8.904
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: 7
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -248.042861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.042861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.114384 (E_RNA)
where:
Base-Base interactions energy: -177.041
where: short stacking energy: -63.962
Base-Backbone interact. energy: -0.457
local terms energy: -70.616525
where:
bonds (distance) C4'-P energy: -17.385
bonds (distance) P-C4' energy: -11.533
flat angles C4'-P-C4' energy: -13.615
flat angles P-C4'-P energy: -10.693
tors. eta vs tors. theta energy: -17.390
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: 1, replica: 5
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -338.284333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.284333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.306297 (E_RNA)
where:
Base-Base interactions energy: -238.541
where: short stacking energy: -88.664
Base-Backbone interact. energy: -0.555
local terms energy: -99.210066
where:
bonds (distance) C4'-P energy: -20.395
bonds (distance) P-C4' energy: -20.247
flat angles C4'-P-C4' energy: -18.231
flat angles P-C4'-P energy: -17.705
tors. eta vs tors. theta energy: -22.633
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 222
Temperature: 0.964286
Total energy: -334.550747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.550747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.638547 (E_RNA)
where:
Base-Base interactions energy: -233.591
where: short stacking energy: -88.361
Base-Backbone interact. energy: -0.783
local terms energy: -100.264609
where:
bonds (distance) C4'-P energy: -19.968
bonds (distance) P-C4' energy: -21.321
flat angles C4'-P-C4' energy: -19.745
flat angles P-C4'-P energy: -13.570
tors. eta vs tors. theta energy: -25.661
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: 3
=====================================
Write number: 222
Temperature: 1.028571
Total energy: -322.976094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.976094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.039728 (E_RNA)
where:
Base-Base interactions energy: -230.007
where: short stacking energy: -93.217
Base-Backbone interact. energy: -0.555
local terms energy: -92.477988
where:
bonds (distance) C4'-P energy: -16.317
bonds (distance) P-C4' energy: -19.306
flat angles C4'-P-C4' energy: -16.865
flat angles P-C4'-P energy: -13.830
tors. eta vs tors. theta energy: -26.160
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: 6
=====================================
Write number: 222
Temperature: 1.092857
Total energy: -316.801674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.801674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.859168 (E_RNA)
where:
Base-Base interactions energy: -226.945
where: short stacking energy: -89.789
Base-Backbone interact. energy: -0.460
local terms energy: -89.454248
where:
bonds (distance) C4'-P energy: -15.529
bonds (distance) P-C4' energy: -17.786
flat angles C4'-P-C4' energy: -21.008
flat angles P-C4'-P energy: -14.042
tors. eta vs tors. theta energy: -21.089
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 222
Temperature: 1.157143
Total energy: -287.515059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.515059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.609582 (E_RNA)
where:
Base-Base interactions energy: -203.382
where: short stacking energy: -75.142
Base-Backbone interact. energy: 1.067
local terms energy: -85.294956
where:
bonds (distance) C4'-P energy: -10.423
bonds (distance) P-C4' energy: -22.804
flat angles C4'-P-C4' energy: -21.543
flat angles P-C4'-P energy: -15.243
tors. eta vs tors. theta energy: -15.282
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: 2
=====================================
Write number: 222
Temperature: 1.221429
Total energy: -278.275204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.275204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.470803 (E_RNA)
where:
Base-Base interactions energy: -194.524
where: short stacking energy: -64.410
Base-Backbone interact. energy: -0.835
local terms energy: -83.111604
where:
bonds (distance) C4'-P energy: -15.973
bonds (distance) P-C4' energy: -16.953
flat angles C4'-P-C4' energy: -20.008
flat angles P-C4'-P energy: -13.857
tors. eta vs tors. theta energy: -16.320
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: 7
=====================================
Write number: 222
Temperature: 1.285714
Total energy: -203.106608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.106608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.016682 (E_RNA)
where:
Base-Base interactions energy: -149.885
where: short stacking energy: -44.146
Base-Backbone interact. energy: -1.236
local terms energy: -53.896288
where:
bonds (distance) C4'-P energy: -14.814
bonds (distance) P-C4' energy: -14.181
flat angles C4'-P-C4' energy: -11.282
flat angles P-C4'-P energy: -5.847
tors. eta vs tors. theta energy: -7.773
Dist. restrs. and SS energy: 1.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -210.283836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.283836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.589489 (E_RNA)
where:
Base-Base interactions energy: -145.063
where: short stacking energy: -53.113
Base-Backbone interact. energy: 0.152
local terms energy: -65.677862
where:
bonds (distance) C4'-P energy: -17.809
bonds (distance) P-C4' energy: -12.393
flat angles C4'-P-C4' energy: -15.531
flat angles P-C4'-P energy: -7.829
tors. eta vs tors. theta energy: -12.115
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -340.261366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.261366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.261366 (E_RNA)
where:
Base-Base interactions energy: -246.223
where: short stacking energy: -99.805
Base-Backbone interact. energy: -0.225
local terms energy: -93.813441
where:
bonds (distance) C4'-P energy: -16.007
bonds (distance) P-C4' energy: -19.473
flat angles C4'-P-C4' energy: -17.563
flat angles P-C4'-P energy: -17.608
tors. eta vs tors. theta energy: -23.162
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 223
Temperature: 0.964286
Total energy: -337.986800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.986800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.044126 (E_RNA)
where:
Base-Base interactions energy: -249.328
where: short stacking energy: -95.794
Base-Backbone interact. energy: -0.820
local terms energy: -87.896028
where:
bonds (distance) C4'-P energy: -15.315
bonds (distance) P-C4' energy: -17.399
flat angles C4'-P-C4' energy: -20.878
flat angles P-C4'-P energy: -10.334
tors. eta vs tors. theta energy: -23.971
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: 3
=====================================
Write number: 223
Temperature: 1.028571
Total energy: -318.849455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.849455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.012855 (E_RNA)
where:
Base-Base interactions energy: -217.112
where: short stacking energy: -81.521
Base-Backbone interact. energy: -1.265
local terms energy: -100.635661
where:
bonds (distance) C4'-P energy: -22.258
bonds (distance) P-C4' energy: -18.863
flat angles C4'-P-C4' energy: -19.793
flat angles P-C4'-P energy: -12.357
tors. eta vs tors. theta energy: -27.365
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 223
Temperature: 1.092857
Total energy: -309.339095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.339095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.365435 (E_RNA)
where:
Base-Base interactions energy: -232.646
where: short stacking energy: -94.436
Base-Backbone interact. energy: -0.542
local terms energy: -76.177552
where:
bonds (distance) C4'-P energy: -11.938
bonds (distance) P-C4' energy: -14.035
flat angles C4'-P-C4' energy: -18.403
flat angles P-C4'-P energy: -12.871
tors. eta vs tors. theta energy: -18.931
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: 1
=====================================
Write number: 223
Temperature: 1.157143
Total energy: -293.716697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.716697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.847188 (E_RNA)
where:
Base-Base interactions energy: -203.714
where: short stacking energy: -80.922
Base-Backbone interact. energy: -1.034
local terms energy: -89.098848
where:
bonds (distance) C4'-P energy: -16.246
bonds (distance) P-C4' energy: -22.585
flat angles C4'-P-C4' energy: -15.111
flat angles P-C4'-P energy: -12.183
tors. eta vs tors. theta energy: -22.974
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 223
Temperature: 1.221429
Total energy: -269.564543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.564543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.841509 (E_RNA)
where:
Base-Base interactions energy: -187.450
where: short stacking energy: -70.725
Base-Backbone interact. energy: -1.030
local terms energy: -81.360958
where:
bonds (distance) C4'-P energy: -15.363
bonds (distance) P-C4' energy: -16.903
flat angles C4'-P-C4' energy: -15.213
flat angles P-C4'-P energy: -14.871
tors. eta vs tors. theta energy: -19.011
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 223
Temperature: 1.285714
Total energy: -242.630740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.630740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.917507 (E_RNA)
where:
Base-Base interactions energy: -163.767
where: short stacking energy: -52.915
Base-Backbone interact. energy: -1.254
local terms energy: -77.896837
where:
bonds (distance) C4'-P energy: -21.380
bonds (distance) P-C4' energy: -14.316
flat angles C4'-P-C4' energy: -13.648
flat angles P-C4'-P energy: -16.657
tors. eta vs tors. theta energy: -11.895
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: 8, replica: 4
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -227.493643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.493643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.518234 (E_RNA)
where:
Base-Base interactions energy: -161.810
where: short stacking energy: -58.595
Base-Backbone interact. energy: -0.373
local terms energy: -65.335740
where:
bonds (distance) C4'-P energy: -17.311
bonds (distance) P-C4' energy: -10.927
flat angles C4'-P-C4' energy: -21.208
flat angles P-C4'-P energy: -7.775
tors. eta vs tors. theta energy: -8.114
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: 5
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -348.391876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.391876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.423804 (E_RNA)
where:
Base-Base interactions energy: -253.843
where: short stacking energy: -93.384
Base-Backbone interact. energy: -0.263
local terms energy: -94.318502
where:
bonds (distance) C4'-P energy: -16.763
bonds (distance) P-C4' energy: -18.919
flat angles C4'-P-C4' energy: -21.189
flat angles P-C4'-P energy: -13.914
tors. eta vs tors. theta energy: -23.534
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 224
Temperature: 0.964286
Total energy: -341.796493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.796493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.919146 (E_RNA)
where:
Base-Base interactions energy: -247.384
where: short stacking energy: -98.217
Base-Backbone interact. energy: 1.189
local terms energy: -95.724408
where:
bonds (distance) C4'-P energy: -17.231
bonds (distance) P-C4' energy: -20.238
flat angles C4'-P-C4' energy: -19.440
flat angles P-C4'-P energy: -14.011
tors. eta vs tors. theta energy: -24.804
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: 6
=====================================
Write number: 224
Temperature: 1.028571
Total energy: -320.991949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.991949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.130060 (E_RNA)
where:
Base-Base interactions energy: -226.226
where: short stacking energy: -90.934
Base-Backbone interact. energy: 0.464
local terms energy: -95.368196
where:
bonds (distance) C4'-P energy: -20.625
bonds (distance) P-C4' energy: -17.406
flat angles C4'-P-C4' energy: -23.044
flat angles P-C4'-P energy: -13.891
tors. eta vs tors. theta energy: -20.403
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: 3
=====================================
Write number: 224
Temperature: 1.092857
Total energy: -309.203532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.203532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.434293 (E_RNA)
where:
Base-Base interactions energy: -221.279
where: short stacking energy: -81.019
Base-Backbone interact. energy: -0.119
local terms energy: -88.036808
where:
bonds (distance) C4'-P energy: -17.480
bonds (distance) P-C4' energy: -18.769
flat angles C4'-P-C4' energy: -17.258
flat angles P-C4'-P energy: -10.463
tors. eta vs tors. theta energy: -24.067
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 224
Temperature: 1.157143
Total energy: -282.919366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.919366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.144054 (E_RNA)
where:
Base-Base interactions energy: -200.441
where: short stacking energy: -72.994
Base-Backbone interact. energy: -0.612
local terms energy: -82.091158
where:
bonds (distance) C4'-P energy: -18.011
bonds (distance) P-C4' energy: -21.414
flat angles C4'-P-C4' energy: -14.416
flat angles P-C4'-P energy: -12.784
tors. eta vs tors. theta energy: -15.466
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: 1
=====================================
Write number: 224
Temperature: 1.221429
Total energy: -287.610269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.610269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.040348 (E_RNA)
where:
Base-Base interactions energy: -208.854
where: short stacking energy: -87.863
Base-Backbone interact. energy: -0.747
local terms energy: -78.439506
where:
bonds (distance) C4'-P energy: -15.242
bonds (distance) P-C4' energy: -11.470
flat angles C4'-P-C4' energy: -20.185
flat angles P-C4'-P energy: -9.308
tors. eta vs tors. theta energy: -22.234
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: 7, replica: 4
=====================================
Write number: 224
Temperature: 1.285714
Total energy: -229.997056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.997056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.343306 (E_RNA)
where:
Base-Base interactions energy: -163.769
where: short stacking energy: -63.760
Base-Backbone interact. energy: -1.020
local terms energy: -65.553523
where:
bonds (distance) C4'-P energy: -14.582
bonds (distance) P-C4' energy: -20.085
flat angles C4'-P-C4' energy: -16.510
flat angles P-C4'-P energy: -6.811
tors. eta vs tors. theta energy: -7.566
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -255.408139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.408139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.576451 (E_RNA)
where:
Base-Base interactions energy: -177.807
where: short stacking energy: -62.678
Base-Backbone interact. energy: 1.649
local terms energy: -79.418200
where:
bonds (distance) C4'-P energy: -19.074
bonds (distance) P-C4' energy: -14.209
flat angles C4'-P-C4' energy: -18.571
flat angles P-C4'-P energy: -14.072
tors. eta vs tors. theta energy: -13.492
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: 225
Temperature: 0.900000
Total energy: -348.708975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.708975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.781253 (E_RNA)
where:
Base-Base interactions energy: -252.191
where: short stacking energy: -97.749
Base-Backbone interact. energy: 0.585
local terms energy: -97.175463
where:
bonds (distance) C4'-P energy: -15.182
bonds (distance) P-C4' energy: -18.432
flat angles C4'-P-C4' energy: -23.365
flat angles P-C4'-P energy: -15.292
tors. eta vs tors. theta energy: -24.904
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 225
Temperature: 0.964286
Total energy: -338.823747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.823747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.864303 (E_RNA)
where:
Base-Base interactions energy: -242.987
where: short stacking energy: -101.021
Base-Backbone interact. energy: -0.467
local terms energy: -95.410682
where:
bonds (distance) C4'-P energy: -19.291
bonds (distance) P-C4' energy: -18.666
flat angles C4'-P-C4' energy: -20.900
flat angles P-C4'-P energy: -11.819
tors. eta vs tors. theta energy: -24.734
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: 6
=====================================
Write number: 225
Temperature: 1.028571
Total energy: -323.773928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.773928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.773928 (E_RNA)
where:
Base-Base interactions energy: -239.276
where: short stacking energy: -91.696
Base-Backbone interact. energy: 0.555
local terms energy: -85.052682
where:
bonds (distance) C4'-P energy: -16.900
bonds (distance) P-C4' energy: -18.635
flat angles C4'-P-C4' energy: -20.749
flat angles P-C4'-P energy: -7.043
tors. eta vs tors. theta energy: -21.726
Dist. restrs. and SS energy: -0.000 (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: 225
Temperature: 1.092857
Total energy: -324.864767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.864767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.885144 (E_RNA)
where:
Base-Base interactions energy: -240.569
where: short stacking energy: -87.549
Base-Backbone interact. energy: -0.637
local terms energy: -83.679295
where:
bonds (distance) C4'-P energy: -21.868
bonds (distance) P-C4' energy: -10.923
flat angles C4'-P-C4' energy: -15.615
flat angles P-C4'-P energy: -11.558
tors. eta vs tors. theta energy: -23.716
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 225
Temperature: 1.157143
Total energy: -286.740906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.740906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.751248 (E_RNA)
where:
Base-Base interactions energy: -206.987
where: short stacking energy: -82.269
Base-Backbone interact. energy: 1.279
local terms energy: -81.042351
where:
bonds (distance) C4'-P energy: -12.849
bonds (distance) P-C4' energy: -19.097
flat angles C4'-P-C4' energy: -19.673
flat angles P-C4'-P energy: -14.446
tors. eta vs tors. theta energy: -14.978
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: 1
=====================================
Write number: 225
Temperature: 1.221429
Total energy: -292.636260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.636260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.733233 (E_RNA)
where:
Base-Base interactions energy: -208.522
where: short stacking energy: -80.988
Base-Backbone interact. energy: -1.321
local terms energy: -82.891052
where:
bonds (distance) C4'-P energy: -12.884
bonds (distance) P-C4' energy: -22.458
flat angles C4'-P-C4' energy: -15.903
flat angles P-C4'-P energy: -9.725
tors. eta vs tors. theta energy: -21.921
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 225
Temperature: 1.285714
Total energy: -242.051368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.051368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.210894 (E_RNA)
where:
Base-Base interactions energy: -169.013
where: short stacking energy: -62.781
Base-Backbone interact. energy: -0.483
local terms energy: -72.714535
where:
bonds (distance) C4'-P energy: -20.520
bonds (distance) P-C4' energy: -12.486
flat angles C4'-P-C4' energy: -17.724
flat angles P-C4'-P energy: -14.077
tors. eta vs tors. theta energy: -7.908
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: 7
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -255.876061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.876061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.056074 (E_RNA)
where:
Base-Base interactions energy: -182.756
where: short stacking energy: -67.500
Base-Backbone interact. energy: -1.033
local terms energy: -72.267647
where:
bonds (distance) C4'-P energy: -14.996
bonds (distance) P-C4' energy: -17.345
flat angles C4'-P-C4' energy: -16.922
flat angles P-C4'-P energy: -9.462
tors. eta vs tors. theta energy: -13.542
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -342.939817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.939817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.988405 (E_RNA)
where:
Base-Base interactions energy: -243.745
where: short stacking energy: -100.991
Base-Backbone interact. energy: -0.362
local terms energy: -98.882153
where:
bonds (distance) C4'-P energy: -16.674
bonds (distance) P-C4' energy: -19.548
flat angles C4'-P-C4' energy: -23.865
flat angles P-C4'-P energy: -15.035
tors. eta vs tors. theta energy: -23.761
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 226
Temperature: 0.964286
Total energy: -326.691031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.691031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.737325 (E_RNA)
where:
Base-Base interactions energy: -232.866
where: short stacking energy: -84.618
Base-Backbone interact. energy: 0.249
local terms energy: -94.120339
where:
bonds (distance) C4'-P energy: -18.726
bonds (distance) P-C4' energy: -21.282
flat angles C4'-P-C4' energy: -21.279
flat angles P-C4'-P energy: -10.909
tors. eta vs tors. theta energy: -21.925
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 226
Temperature: 1.028571
Total energy: -327.896272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.896272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.002365 (E_RNA)
where:
Base-Base interactions energy: -241.125
where: short stacking energy: -89.096
Base-Backbone interact. energy: -0.278
local terms energy: -86.599492
where:
bonds (distance) C4'-P energy: -17.612
bonds (distance) P-C4' energy: -17.134
flat angles C4'-P-C4' energy: -18.709
flat angles P-C4'-P energy: -7.121
tors. eta vs tors. theta energy: -26.023
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: 226
Temperature: 1.092857
Total energy: -311.776837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.776837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.258585 (E_RNA)
where:
Base-Base interactions energy: -220.456
where: short stacking energy: -85.056
Base-Backbone interact. energy: 0.625
local terms energy: -92.427775
where:
bonds (distance) C4'-P energy: -15.530
bonds (distance) P-C4' energy: -19.685
flat angles C4'-P-C4' energy: -20.510
flat angles P-C4'-P energy: -13.972
tors. eta vs tors. theta energy: -22.730
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 226
Temperature: 1.157143
Total energy: -286.652419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.652419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.990169 (E_RNA)
where:
Base-Base interactions energy: -209.736
where: short stacking energy: -86.940
Base-Backbone interact. energy: 0.599
local terms energy: -77.853256
where:
bonds (distance) C4'-P energy: -9.438
bonds (distance) P-C4' energy: -17.296
flat angles C4'-P-C4' energy: -20.891
flat angles P-C4'-P energy: -8.598
tors. eta vs tors. theta energy: -21.630
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: 226
Temperature: 1.221429
Total energy: -263.723767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.723767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.928146 (E_RNA)
where:
Base-Base interactions energy: -191.719
where: short stacking energy: -75.699
Base-Backbone interact. energy: 3.044
local terms energy: -75.253288
where:
bonds (distance) C4'-P energy: -14.494
bonds (distance) P-C4' energy: -18.203
flat angles C4'-P-C4' energy: -19.738
flat angles P-C4'-P energy: -7.693
tors. eta vs tors. theta energy: -15.124
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: 7, replica: 7
=====================================
Write number: 226
Temperature: 1.285714
Total energy: -256.560720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.560720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.599581 (E_RNA)
where:
Base-Base interactions energy: -195.281
where: short stacking energy: -77.619
Base-Backbone interact. energy: -0.783
local terms energy: -60.536296
where:
bonds (distance) C4'-P energy: -6.490
bonds (distance) P-C4' energy: -16.999
flat angles C4'-P-C4' energy: -10.026
flat angles P-C4'-P energy: -6.204
tors. eta vs tors. theta energy: -20.818
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: 4
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -224.509098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.509098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.900628 (E_RNA)
where:
Base-Base interactions energy: -152.789
where: short stacking energy: -60.733
Base-Backbone interact. energy: -0.965
local terms energy: -71.147210
where:
bonds (distance) C4'-P energy: -14.330
bonds (distance) P-C4' energy: -18.837
flat angles C4'-P-C4' energy: -15.390
flat angles P-C4'-P energy: -12.370
tors. eta vs tors. theta energy: -10.220
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: 8
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -347.042686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.042686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.207127 (E_RNA)
where:
Base-Base interactions energy: -249.615
where: short stacking energy: -99.086
Base-Backbone interact. energy: -0.371
local terms energy: -97.220955
where:
bonds (distance) C4'-P energy: -23.284
bonds (distance) P-C4' energy: -15.166
flat angles C4'-P-C4' energy: -19.895
flat angles P-C4'-P energy: -13.672
tors. eta vs tors. theta energy: -25.204
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 227
Temperature: 0.964286
Total energy: -328.999822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.999822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.276208 (E_RNA)
where:
Base-Base interactions energy: -239.392
where: short stacking energy: -98.003
Base-Backbone interact. energy: -0.122
local terms energy: -89.761889
where:
bonds (distance) C4'-P energy: -19.078
bonds (distance) P-C4' energy: -19.250
flat angles C4'-P-C4' energy: -15.826
flat angles P-C4'-P energy: -12.470
tors. eta vs tors. theta energy: -23.139
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 227
Temperature: 1.028571
Total energy: -319.176857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.176857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.202516 (E_RNA)
where:
Base-Base interactions energy: -226.258
where: short stacking energy: -91.320
Base-Backbone interact. energy: 0.164
local terms energy: -93.108441
where:
bonds (distance) C4'-P energy: -14.343
bonds (distance) P-C4' energy: -20.093
flat angles C4'-P-C4' energy: -16.732
flat angles P-C4'-P energy: -17.128
tors. eta vs tors. theta energy: -24.812
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 227
Temperature: 1.092857
Total energy: -307.550505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.550505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.788951 (E_RNA)
where:
Base-Base interactions energy: -223.416
where: short stacking energy: -87.608
Base-Backbone interact. energy: 5.135
local terms energy: -89.507776
where:
bonds (distance) C4'-P energy: -20.361
bonds (distance) P-C4' energy: -13.756
flat angles C4'-P-C4' energy: -16.848
flat angles P-C4'-P energy: -17.275
tors. eta vs tors. theta energy: -21.268
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: 6
=====================================
Write number: 227
Temperature: 1.157143
Total energy: -304.181928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.181928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.240729 (E_RNA)
where:
Base-Base interactions energy: -216.406
where: short stacking energy: -85.427
Base-Backbone interact. energy: -0.800
local terms energy: -87.034449
where:
bonds (distance) C4'-P energy: -18.457
bonds (distance) P-C4' energy: -19.847
flat angles C4'-P-C4' energy: -20.673
flat angles P-C4'-P energy: -10.852
tors. eta vs tors. theta energy: -17.205
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 227
Temperature: 1.221429
Total energy: -259.610069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.610069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.763699 (E_RNA)
where:
Base-Base interactions energy: -189.015
where: short stacking energy: -71.452
Base-Backbone interact. energy: 0.455
local terms energy: -71.203682
where:
bonds (distance) C4'-P energy: -15.074
bonds (distance) P-C4' energy: -18.216
flat angles C4'-P-C4' energy: -17.985
flat angles P-C4'-P energy: -4.809
tors. eta vs tors. theta energy: -15.120
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 227
Temperature: 1.285714
Total energy: -269.471683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.471683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.523671 (E_RNA)
where:
Base-Base interactions energy: -195.882
where: short stacking energy: -74.541
Base-Backbone interact. energy: 2.865
local terms energy: -76.506827
where:
bonds (distance) C4'-P energy: -19.173
bonds (distance) P-C4' energy: -10.669
flat angles C4'-P-C4' energy: -19.213
flat angles P-C4'-P energy: -10.232
tors. eta vs tors. theta energy: -17.219
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: 227
Temperature: 1.350000
Total energy: -243.830816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.830816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.536834 (E_RNA)
where:
Base-Base interactions energy: -183.227
where: short stacking energy: -67.155
Base-Backbone interact. energy: -1.190
local terms energy: -60.120139
where:
bonds (distance) C4'-P energy: -9.779
bonds (distance) P-C4' energy: -18.757
flat angles C4'-P-C4' energy: -14.056
flat angles P-C4'-P energy: -2.966
tors. eta vs tors. theta energy: -14.563
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -334.781767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.781767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.898350 (E_RNA)
where:
Base-Base interactions energy: -237.347
where: short stacking energy: -91.011
Base-Backbone interact. energy: -0.497
local terms energy: -97.053912
where:
bonds (distance) C4'-P energy: -20.436
bonds (distance) P-C4' energy: -19.829
flat angles C4'-P-C4' energy: -17.382
flat angles P-C4'-P energy: -16.602
tors. eta vs tors. theta energy: -22.805
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: 228
Temperature: 0.964286
Total energy: -331.651112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.651112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.791278 (E_RNA)
where:
Base-Base interactions energy: -234.375
where: short stacking energy: -99.366
Base-Backbone interact. energy: -0.813
local terms energy: -96.603092
where:
bonds (distance) C4'-P energy: -18.370
bonds (distance) P-C4' energy: -20.657
flat angles C4'-P-C4' energy: -18.994
flat angles P-C4'-P energy: -12.856
tors. eta vs tors. theta energy: -25.727
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 228
Temperature: 1.028571
Total energy: -317.519807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.519807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.523101 (E_RNA)
where:
Base-Base interactions energy: -229.919
where: short stacking energy: -89.512
Base-Backbone interact. energy: -0.342
local terms energy: -87.261510
where:
bonds (distance) C4'-P energy: -17.476
bonds (distance) P-C4' energy: -16.935
flat angles C4'-P-C4' energy: -19.153
flat angles P-C4'-P energy: -12.299
tors. eta vs tors. theta energy: -21.398
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: 228
Temperature: 1.092857
Total energy: -332.209634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.209634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.481705 (E_RNA)
where:
Base-Base interactions energy: -238.962
where: short stacking energy: -93.907
Base-Backbone interact. energy: -0.282
local terms energy: -93.236805
where:
bonds (distance) C4'-P energy: -19.016
bonds (distance) P-C4' energy: -15.821
flat angles C4'-P-C4' energy: -21.586
flat angles P-C4'-P energy: -15.944
tors. eta vs tors. theta energy: -20.870
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 228
Temperature: 1.157143
Total energy: -291.883608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.883608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.941039 (E_RNA)
where:
Base-Base interactions energy: -214.658
where: short stacking energy: -81.974
Base-Backbone interact. energy: -1.156
local terms energy: -76.126728
where:
bonds (distance) C4'-P energy: -13.459
bonds (distance) P-C4' energy: -19.331
flat angles C4'-P-C4' energy: -16.878
flat angles P-C4'-P energy: -7.165
tors. eta vs tors. theta energy: -19.293
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: 7
=====================================
Write number: 228
Temperature: 1.221429
Total energy: -261.326011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.326011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.352092 (E_RNA)
where:
Base-Base interactions energy: -188.458
where: short stacking energy: -72.699
Base-Backbone interact. energy: -0.269
local terms energy: -72.624584
where:
bonds (distance) C4'-P energy: -11.752
bonds (distance) P-C4' energy: -12.437
flat angles C4'-P-C4' energy: -20.744
flat angles P-C4'-P energy: -9.991
tors. eta vs tors. theta energy: -17.701
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 228
Temperature: 1.285714
Total energy: -224.118489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.118489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.211689 (E_RNA)
where:
Base-Base interactions energy: -163.877
where: short stacking energy: -56.395
Base-Backbone interact. energy: -0.401
local terms energy: -59.933552
where:
bonds (distance) C4'-P energy: -12.776
bonds (distance) P-C4' energy: -13.416
flat angles C4'-P-C4' energy: -13.727
flat angles P-C4'-P energy: -12.104
tors. eta vs tors. theta energy: -7.910
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -255.740755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.740755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.993767 (E_RNA)
where:
Base-Base interactions energy: -185.383
where: short stacking energy: -71.267
Base-Backbone interact. energy: -1.395
local terms energy: -69.216271
where:
bonds (distance) C4'-P energy: -12.410
bonds (distance) P-C4' energy: -15.355
flat angles C4'-P-C4' energy: -15.628
flat angles P-C4'-P energy: -11.616
tors. eta vs tors. theta energy: -14.208
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: 3
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -337.450852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.450852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.488028 (E_RNA)
where:
Base-Base interactions energy: -243.564
where: short stacking energy: -104.865
Base-Backbone interact. energy: -0.184
local terms energy: -93.739427
where:
bonds (distance) C4'-P energy: -13.760
bonds (distance) P-C4' energy: -19.212
flat angles C4'-P-C4' energy: -17.696
flat angles P-C4'-P energy: -16.424
tors. eta vs tors. theta energy: -26.647
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 229
Temperature: 0.964286
Total energy: -326.185067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.185067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.377655 (E_RNA)
where:
Base-Base interactions energy: -238.062
where: short stacking energy: -89.662
Base-Backbone interact. energy: 0.016
local terms energy: -88.331801
where:
bonds (distance) C4'-P energy: -17.084
bonds (distance) P-C4' energy: -14.353
flat angles C4'-P-C4' energy: -17.611
flat angles P-C4'-P energy: -16.007
tors. eta vs tors. theta energy: -23.276
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 229
Temperature: 1.028571
Total energy: -323.729847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.729847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.851037 (E_RNA)
where:
Base-Base interactions energy: -226.365
where: short stacking energy: -95.814
Base-Backbone interact. energy: -1.257
local terms energy: -96.228692
where:
bonds (distance) C4'-P energy: -15.434
bonds (distance) P-C4' energy: -21.227
flat angles C4'-P-C4' energy: -21.204
flat angles P-C4'-P energy: -13.709
tors. eta vs tors. theta energy: -24.655
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 229
Temperature: 1.092857
Total energy: -329.350896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.350896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.458486 (E_RNA)
where:
Base-Base interactions energy: -239.136
where: short stacking energy: -88.747
Base-Backbone interact. energy: -0.174
local terms energy: -90.148162
where:
bonds (distance) C4'-P energy: -17.708
bonds (distance) P-C4' energy: -17.915
flat angles C4'-P-C4' energy: -18.285
flat angles P-C4'-P energy: -13.497
tors. eta vs tors. theta energy: -22.743
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 229
Temperature: 1.157143
Total energy: -293.234946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.234946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.272336 (E_RNA)
where:
Base-Base interactions energy: -211.171
where: short stacking energy: -79.513
Base-Backbone interact. energy: -0.728
local terms energy: -81.372889
where:
bonds (distance) C4'-P energy: -16.591
bonds (distance) P-C4' energy: -18.557
flat angles C4'-P-C4' energy: -15.966
flat angles P-C4'-P energy: -10.966
tors. eta vs tors. theta energy: -19.293
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: 229
Temperature: 1.221429
Total energy: -270.892777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.892777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.318230 (E_RNA)
where:
Base-Base interactions energy: -192.998
where: short stacking energy: -77.278
Base-Backbone interact. energy: -0.540
local terms energy: -77.780113
where:
bonds (distance) C4'-P energy: -15.074
bonds (distance) P-C4' energy: -15.229
flat angles C4'-P-C4' energy: -14.977
flat angles P-C4'-P energy: -13.554
tors. eta vs tors. theta energy: -18.946
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 229
Temperature: 1.285714
Total energy: -226.275924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.275924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.402547 (E_RNA)
where:
Base-Base interactions energy: -172.440
where: short stacking energy: -57.791
Base-Backbone interact. energy: 2.040
local terms energy: -56.002767
where:
bonds (distance) C4'-P energy: -12.277
bonds (distance) P-C4' energy: -14.175
flat angles C4'-P-C4' energy: -22.277
flat angles P-C4'-P energy: -0.918
tors. eta vs tors. theta energy: -6.356
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: 2
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -275.644780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.644780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.769006 (E_RNA)
where:
Base-Base interactions energy: -199.511
where: short stacking energy: -71.621
Base-Backbone interact. energy: -0.584
local terms energy: -75.673653
where:
bonds (distance) C4'-P energy: -6.976
bonds (distance) P-C4' energy: -18.847
flat angles C4'-P-C4' energy: -15.868
flat angles P-C4'-P energy: -13.651
tors. eta vs tors. theta energy: -20.331
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -338.354789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.354789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.409659 (E_RNA)
where:
Base-Base interactions energy: -239.567
where: short stacking energy: -88.492
Base-Backbone interact. energy: -0.980
local terms energy: -97.863250
where:
bonds (distance) C4'-P energy: -19.572
bonds (distance) P-C4' energy: -20.528
flat angles C4'-P-C4' energy: -20.537
flat angles P-C4'-P energy: -15.199
tors. eta vs tors. theta energy: -22.027
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 230
Temperature: 0.964286
Total energy: -328.662198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.662198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.795161 (E_RNA)
where:
Base-Base interactions energy: -233.880
where: short stacking energy: -94.638
Base-Backbone interact. energy: -0.226
local terms energy: -94.688907
where:
bonds (distance) C4'-P energy: -16.870
bonds (distance) P-C4' energy: -13.973
flat angles C4'-P-C4' energy: -22.782
flat angles P-C4'-P energy: -14.026
tors. eta vs tors. theta energy: -27.039
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: 5
=====================================
Write number: 230
Temperature: 1.028571
Total energy: -324.554047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.554047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.691814 (E_RNA)
where:
Base-Base interactions energy: -234.763
where: short stacking energy: -92.170
Base-Backbone interact. energy: -0.439
local terms energy: -89.489447
where:
bonds (distance) C4'-P energy: -16.830
bonds (distance) P-C4' energy: -16.398
flat angles C4'-P-C4' energy: -20.830
flat angles P-C4'-P energy: -14.507
tors. eta vs tors. theta energy: -20.924
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 230
Temperature: 1.092857
Total energy: -310.872601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.872601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.191574 (E_RNA)
where:
Base-Base interactions energy: -228.970
where: short stacking energy: -91.706
Base-Backbone interact. energy: -1.506
local terms energy: -80.716071
where:
bonds (distance) C4'-P energy: -16.654
bonds (distance) P-C4' energy: -14.737
flat angles C4'-P-C4' energy: -17.031
flat angles P-C4'-P energy: -9.021
tors. eta vs tors. theta energy: -23.274
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 230
Temperature: 1.157143
Total energy: -305.324221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.324221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.618976 (E_RNA)
where:
Base-Base interactions energy: -218.790
where: short stacking energy: -91.736
Base-Backbone interact. energy: -0.610
local terms energy: -86.218826
where:
bonds (distance) C4'-P energy: -14.512
bonds (distance) P-C4' energy: -20.482
flat angles C4'-P-C4' energy: -16.403
flat angles P-C4'-P energy: -8.508
tors. eta vs tors. theta energy: -26.313
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: 7
=====================================
Write number: 230
Temperature: 1.221429
Total energy: -249.496827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.496827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.666170 (E_RNA)
where:
Base-Base interactions energy: -170.035
where: short stacking energy: -60.378
Base-Backbone interact. energy: -0.097
local terms energy: -79.534430
where:
bonds (distance) C4'-P energy: -11.539
bonds (distance) P-C4' energy: -18.773
flat angles C4'-P-C4' energy: -20.151
flat angles P-C4'-P energy: -12.495
tors. eta vs tors. theta energy: -16.576
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: 7, replica: 2
=====================================
Write number: 230
Temperature: 1.285714
Total energy: -270.717441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.717441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.219624 (E_RNA)
where:
Base-Base interactions energy: -191.916
where: short stacking energy: -64.876
Base-Backbone interact. energy: 0.090
local terms energy: -79.393560
where:
bonds (distance) C4'-P energy: -20.280
bonds (distance) P-C4' energy: -17.242
flat angles C4'-P-C4' energy: -15.322
flat angles P-C4'-P energy: -15.095
tors. eta vs tors. theta energy: -11.455
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: 8, replica: 4
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -223.895581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.895581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.318037 (E_RNA)
where:
Base-Base interactions energy: -169.588
where: short stacking energy: -53.479
Base-Backbone interact. energy: -0.686
local terms energy: -54.044246
where:
bonds (distance) C4'-P energy: -14.694
bonds (distance) P-C4' energy: -17.346
flat angles C4'-P-C4' energy: -0.314
flat angles P-C4'-P energy: -13.450
tors. eta vs tors. theta energy: -8.240
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: 1, replica: 1
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -335.206062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.206062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.554016 (E_RNA)
where:
Base-Base interactions energy: -241.852
where: short stacking energy: -99.544
Base-Backbone interact. energy: -1.072
local terms energy: -92.629892
where:
bonds (distance) C4'-P energy: -16.629
bonds (distance) P-C4' energy: -20.886
flat angles C4'-P-C4' energy: -20.406
flat angles P-C4'-P energy: -13.735
tors. eta vs tors. theta energy: -20.974
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: 2, replica: 3
=====================================
Write number: 231
Temperature: 0.964286
Total energy: -331.473585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.473585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.544204 (E_RNA)
where:
Base-Base interactions energy: -238.528
where: short stacking energy: -94.392
Base-Backbone interact. energy: -0.322
local terms energy: -92.694401
where:
bonds (distance) C4'-P energy: -20.084
bonds (distance) P-C4' energy: -14.019
flat angles C4'-P-C4' energy: -18.538
flat angles P-C4'-P energy: -14.238
tors. eta vs tors. theta energy: -25.816
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: 5
=====================================
Write number: 231
Temperature: 1.028571
Total energy: -328.465619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.465619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.511547 (E_RNA)
where:
Base-Base interactions energy: -232.162
where: short stacking energy: -90.865
Base-Backbone interact. energy: -0.278
local terms energy: -96.072133
where:
bonds (distance) C4'-P energy: -19.676
bonds (distance) P-C4' energy: -21.622
flat angles C4'-P-C4' energy: -18.554
flat angles P-C4'-P energy: -11.534
tors. eta vs tors. theta energy: -24.687
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: 6
=====================================
Write number: 231
Temperature: 1.092857
Total energy: -308.437073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.437073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.572881 (E_RNA)
where:
Base-Base interactions energy: -214.320
where: short stacking energy: -85.471
Base-Backbone interact. energy: -0.388
local terms energy: -93.864580
where:
bonds (distance) C4'-P energy: -15.225
bonds (distance) P-C4' energy: -19.163
flat angles C4'-P-C4' energy: -22.384
flat angles P-C4'-P energy: -13.444
tors. eta vs tors. theta energy: -23.648
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: 8
=====================================
Write number: 231
Temperature: 1.157143
Total energy: -312.659740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.659740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.713632 (E_RNA)
where:
Base-Base interactions energy: -232.431
where: short stacking energy: -94.394
Base-Backbone interact. energy: -0.447
local terms energy: -79.835106
where:
bonds (distance) C4'-P energy: -15.135
bonds (distance) P-C4' energy: -10.237
flat angles C4'-P-C4' energy: -17.470
flat angles P-C4'-P energy: -12.881
tors. eta vs tors. theta energy: -24.112
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 231
Temperature: 1.221429
Total energy: -267.545071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.545071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.735904 (E_RNA)
where:
Base-Base interactions energy: -199.158
where: short stacking energy: -68.935
Base-Backbone interact. energy: -0.645
local terms energy: -67.932943
where:
bonds (distance) C4'-P energy: -19.400
bonds (distance) P-C4' energy: -12.930
flat angles C4'-P-C4' energy: -11.054
flat angles P-C4'-P energy: -11.901
tors. eta vs tors. theta energy: -12.649
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: 7
=====================================
Write number: 231
Temperature: 1.285714
Total energy: -257.821386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.821386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.355617 (E_RNA)
where:
Base-Base interactions energy: -187.508
where: short stacking energy: -70.890
Base-Backbone interact. energy: 1.122
local terms energy: -71.970277
where:
bonds (distance) C4'-P energy: -9.979
bonds (distance) P-C4' energy: -17.624
flat angles C4'-P-C4' energy: -17.326
flat angles P-C4'-P energy: -10.528
tors. eta vs tors. theta energy: -16.513
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -229.406020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.406020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.705801 (E_RNA)
where:
Base-Base interactions energy: -161.589
where: short stacking energy: -56.561
Base-Backbone interact. energy: 0.110
local terms energy: -68.226045
where:
bonds (distance) C4'-P energy: -14.625
bonds (distance) P-C4' energy: -18.030
flat angles C4'-P-C4' energy: -19.071
flat angles P-C4'-P energy: -5.649
tors. eta vs tors. theta energy: -10.851
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -335.680812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.680812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.682488 (E_RNA)
where:
Base-Base interactions energy: -240.457
where: short stacking energy: -95.630
Base-Backbone interact. energy: -0.337
local terms energy: -94.889110
where:
bonds (distance) C4'-P energy: -20.014
bonds (distance) P-C4' energy: -18.291
flat angles C4'-P-C4' energy: -19.579
flat angles P-C4'-P energy: -10.492
tors. eta vs tors. theta energy: -26.513
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: 1
=====================================
Write number: 232
Temperature: 0.964286
Total energy: -330.945272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.945272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.051960 (E_RNA)
where:
Base-Base interactions energy: -234.886
where: short stacking energy: -95.045
Base-Backbone interact. energy: -0.650
local terms energy: -95.515125
where:
bonds (distance) C4'-P energy: -17.004
bonds (distance) P-C4' energy: -22.603
flat angles C4'-P-C4' energy: -19.545
flat angles P-C4'-P energy: -12.274
tors. eta vs tors. theta energy: -24.090
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 232
Temperature: 1.028571
Total energy: -325.817302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.817302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.134604 (E_RNA)
where:
Base-Base interactions energy: -240.139
where: short stacking energy: -99.375
Base-Backbone interact. energy: -0.032
local terms energy: -85.963316
where:
bonds (distance) C4'-P energy: -13.813
bonds (distance) P-C4' energy: -17.122
flat angles C4'-P-C4' energy: -17.532
flat angles P-C4'-P energy: -13.397
tors. eta vs tors. theta energy: -24.100
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 232
Temperature: 1.092857
Total energy: -310.035149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.035149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.035924 (E_RNA)
where:
Base-Base interactions energy: -228.554
where: short stacking energy: -87.680
Base-Backbone interact. energy: -0.184
local terms energy: -81.297693
where:
bonds (distance) C4'-P energy: -17.508
bonds (distance) P-C4' energy: -16.214
flat angles C4'-P-C4' energy: -15.071
flat angles P-C4'-P energy: -11.942
tors. eta vs tors. theta energy: -20.563
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: 8
=====================================
Write number: 232
Temperature: 1.157143
Total energy: -306.369933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.369933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.480178 (E_RNA)
where:
Base-Base interactions energy: -225.306
where: short stacking energy: -89.362
Base-Backbone interact. energy: 0.085
local terms energy: -81.258815
where:
bonds (distance) C4'-P energy: -12.929
bonds (distance) P-C4' energy: -18.821
flat angles C4'-P-C4' energy: -17.291
flat angles P-C4'-P energy: -13.411
tors. eta vs tors. theta energy: -18.808
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: 6, replica: 2
=====================================
Write number: 232
Temperature: 1.221429
Total energy: -277.772968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.772968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.797339 (E_RNA)
where:
Base-Base interactions energy: -206.202
where: short stacking energy: -72.536
Base-Backbone interact. energy: 0.320
local terms energy: -71.915159
where:
bonds (distance) C4'-P energy: -13.200
bonds (distance) P-C4' energy: -15.976
flat angles C4'-P-C4' energy: -14.873
flat angles P-C4'-P energy: -11.098
tors. eta vs tors. theta energy: -16.768
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: 232
Temperature: 1.285714
Total energy: -257.699100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.699100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.788388 (E_RNA)
where:
Base-Base interactions energy: -181.559
where: short stacking energy: -68.266
Base-Backbone interact. energy: -0.767
local terms energy: -77.462430
where:
bonds (distance) C4'-P energy: -15.183
bonds (distance) P-C4' energy: -14.793
flat angles C4'-P-C4' energy: -14.695
flat angles P-C4'-P energy: -13.376
tors. eta vs tors. theta energy: -19.415
Dist. restrs. and SS energy: 2.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -222.290993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.290993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.523474 (E_RNA)
where:
Base-Base interactions energy: -160.635
where: short stacking energy: -56.827
Base-Backbone interact. energy: -0.665
local terms energy: -61.223702
where:
bonds (distance) C4'-P energy: -14.774
bonds (distance) P-C4' energy: -12.866
flat angles C4'-P-C4' energy: -10.881
flat angles P-C4'-P energy: -14.158
tors. eta vs tors. theta energy: -8.544
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -331.123121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.123121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.267855 (E_RNA)
where:
Base-Base interactions energy: -237.906
where: short stacking energy: -99.702
Base-Backbone interact. energy: -0.426
local terms energy: -92.935810
where:
bonds (distance) C4'-P energy: -18.883
bonds (distance) P-C4' energy: -18.286
flat angles C4'-P-C4' energy: -19.460
flat angles P-C4'-P energy: -13.842
tors. eta vs tors. theta energy: -22.465
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 233
Temperature: 0.964286
Total energy: -332.909838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.909838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.014061 (E_RNA)
where:
Base-Base interactions energy: -240.188
where: short stacking energy: -85.749
Base-Backbone interact. energy: -0.301
local terms energy: -92.524787
where:
bonds (distance) C4'-P energy: -19.588
bonds (distance) P-C4' energy: -18.235
flat angles C4'-P-C4' energy: -17.577
flat angles P-C4'-P energy: -15.980
tors. eta vs tors. theta energy: -21.144
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 233
Temperature: 1.028571
Total energy: -311.700824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.700824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.796787 (E_RNA)
where:
Base-Base interactions energy: -221.802
where: short stacking energy: -83.932
Base-Backbone interact. energy: -1.272
local terms energy: -88.722225
where:
bonds (distance) C4'-P energy: -13.932
bonds (distance) P-C4' energy: -22.437
flat angles C4'-P-C4' energy: -14.817
flat angles P-C4'-P energy: -14.426
tors. eta vs tors. theta energy: -23.111
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 233
Temperature: 1.092857
Total energy: -305.667034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.667034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.683875 (E_RNA)
where:
Base-Base interactions energy: -216.805
where: short stacking energy: -79.746
Base-Backbone interact. energy: -0.651
local terms energy: -88.228036
where:
bonds (distance) C4'-P energy: -13.754
bonds (distance) P-C4' energy: -19.148
flat angles C4'-P-C4' energy: -19.818
flat angles P-C4'-P energy: -15.263
tors. eta vs tors. theta energy: -20.246
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 233
Temperature: 1.157143
Total energy: -290.882420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.882420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.011298 (E_RNA)
where:
Base-Base interactions energy: -202.789
where: short stacking energy: -82.796
Base-Backbone interact. energy: -0.446
local terms energy: -87.775775
where:
bonds (distance) C4'-P energy: -10.090
bonds (distance) P-C4' energy: -20.030
flat angles C4'-P-C4' energy: -22.691
flat angles P-C4'-P energy: -11.717
tors. eta vs tors. theta energy: -23.248
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 233
Temperature: 1.221429
Total energy: -263.421596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.421596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.270965 (E_RNA)
where:
Base-Base interactions energy: -180.899
where: short stacking energy: -73.608
Base-Backbone interact. energy: 0.920
local terms energy: -86.291912
where:
bonds (distance) C4'-P energy: -14.741
bonds (distance) P-C4' energy: -20.336
flat angles C4'-P-C4' energy: -16.215
flat angles P-C4'-P energy: -13.326
tors. eta vs tors. theta energy: -21.673
Dist. restrs. and SS energy: 2.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 233
Temperature: 1.285714
Total energy: -276.030562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.030562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.146328 (E_RNA)
where:
Base-Base interactions energy: -189.011
where: short stacking energy: -61.328
Base-Backbone interact. energy: -0.642
local terms energy: -86.493488
where:
bonds (distance) C4'-P energy: -14.431
bonds (distance) P-C4' energy: -21.309
flat angles C4'-P-C4' energy: -22.697
flat angles P-C4'-P energy: -13.808
tors. eta vs tors. theta energy: -14.248
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -229.823109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.823109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.936925 (E_RNA)
where:
Base-Base interactions energy: -163.617
where: short stacking energy: -63.150
Base-Backbone interact. energy: -0.434
local terms energy: -65.885620
where:
bonds (distance) C4'-P energy: -9.050
bonds (distance) P-C4' energy: -19.778
flat angles C4'-P-C4' energy: -17.856
flat angles P-C4'-P energy: -12.086
tors. eta vs tors. theta energy: -7.115
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -346.455928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.455928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.540444 (E_RNA)
where:
Base-Base interactions energy: -253.384
where: short stacking energy: -99.211
Base-Backbone interact. energy: -0.783
local terms energy: -92.373039
where:
bonds (distance) C4'-P energy: -20.123
bonds (distance) P-C4' energy: -18.614
flat angles C4'-P-C4' energy: -19.070
flat angles P-C4'-P energy: -13.855
tors. eta vs tors. theta energy: -20.711
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 234
Temperature: 0.964286
Total energy: -309.229718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.229718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.273073 (E_RNA)
where:
Base-Base interactions energy: -215.948
where: short stacking energy: -79.029
Base-Backbone interact. energy: -0.565
local terms energy: -92.760476
where:
bonds (distance) C4'-P energy: -20.489
bonds (distance) P-C4' energy: -18.576
flat angles C4'-P-C4' energy: -18.493
flat angles P-C4'-P energy: -16.181
tors. eta vs tors. theta energy: -19.022
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: 1
=====================================
Write number: 234
Temperature: 1.028571
Total energy: -314.635052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.635052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.679887 (E_RNA)
where:
Base-Base interactions energy: -234.254
where: short stacking energy: -87.937
Base-Backbone interact. energy: -0.519
local terms energy: -79.906590
where:
bonds (distance) C4'-P energy: -19.081
bonds (distance) P-C4' energy: -11.924
flat angles C4'-P-C4' energy: -13.885
flat angles P-C4'-P energy: -10.838
tors. eta vs tors. theta energy: -24.179
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: 234
Temperature: 1.092857
Total energy: -310.304307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.304307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.611273 (E_RNA)
where:
Base-Base interactions energy: -227.658
where: short stacking energy: -78.548
Base-Backbone interact. energy: -0.449
local terms energy: -82.504565
where:
bonds (distance) C4'-P energy: -17.340
bonds (distance) P-C4' energy: -20.834
flat angles C4'-P-C4' energy: -16.293
flat angles P-C4'-P energy: -12.394
tors. eta vs tors. theta energy: -15.644
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 234
Temperature: 1.157143
Total energy: -287.499283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.499283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.764596 (E_RNA)
where:
Base-Base interactions energy: -210.532
where: short stacking energy: -82.671
Base-Backbone interact. energy: -0.777
local terms energy: -76.455083
where:
bonds (distance) C4'-P energy: -13.303
bonds (distance) P-C4' energy: -14.443
flat angles C4'-P-C4' energy: -14.102
flat angles P-C4'-P energy: -14.295
tors. eta vs tors. theta energy: -20.312
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: 7
=====================================
Write number: 234
Temperature: 1.221429
Total energy: -264.243568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.243568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.437890 (E_RNA)
where:
Base-Base interactions energy: -192.256
where: short stacking energy: -76.417
Base-Backbone interact. energy: 0.629
local terms energy: -75.811517
where:
bonds (distance) C4'-P energy: -16.462
bonds (distance) P-C4' energy: -14.302
flat angles C4'-P-C4' energy: -14.940
flat angles P-C4'-P energy: -9.866
tors. eta vs tors. theta energy: -20.242
Dist. restrs. and SS energy: 3.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 234
Temperature: 1.285714
Total energy: -298.295345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.295345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.796707 (E_RNA)
where:
Base-Base interactions energy: -211.552
where: short stacking energy: -79.219
Base-Backbone interact. energy: -0.175
local terms energy: -87.069207
where:
bonds (distance) C4'-P energy: -11.081
bonds (distance) P-C4' energy: -20.837
flat angles C4'-P-C4' energy: -21.337
flat angles P-C4'-P energy: -12.205
tors. eta vs tors. theta energy: -21.609
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -232.966561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.966561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.235413 (E_RNA)
where:
Base-Base interactions energy: -161.153
where: short stacking energy: -56.392
Base-Backbone interact. energy: -1.023
local terms energy: -71.059129
where:
bonds (distance) C4'-P energy: -9.746
bonds (distance) P-C4' energy: -20.113
flat angles C4'-P-C4' energy: -13.826
flat angles P-C4'-P energy: -12.311
tors. eta vs tors. theta energy: -15.064
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: 1, replica: 5
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -348.862353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.862353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.910610 (E_RNA)
where:
Base-Base interactions energy: -253.466
where: short stacking energy: -103.622
Base-Backbone interact. energy: -1.013
local terms energy: -94.432044
where:
bonds (distance) C4'-P energy: -17.072
bonds (distance) P-C4' energy: -19.481
flat angles C4'-P-C4' energy: -19.514
flat angles P-C4'-P energy: -15.107
tors. eta vs tors. theta energy: -23.258
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: 235
Temperature: 0.964286
Total energy: -318.870076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.870076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.924877 (E_RNA)
where:
Base-Base interactions energy: -223.210
where: short stacking energy: -85.240
Base-Backbone interact. energy: -0.296
local terms energy: -95.418400
where:
bonds (distance) C4'-P energy: -19.531
bonds (distance) P-C4' energy: -17.490
flat angles C4'-P-C4' energy: -19.401
flat angles P-C4'-P energy: -16.623
tors. eta vs tors. theta energy: -22.374
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: 3
=====================================
Write number: 235
Temperature: 1.028571
Total energy: -300.911567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.911567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.050014 (E_RNA)
where:
Base-Base interactions energy: -211.761
where: short stacking energy: -83.087
Base-Backbone interact. energy: -1.052
local terms energy: -88.237017
where:
bonds (distance) C4'-P energy: -20.660
bonds (distance) P-C4' energy: -17.896
flat angles C4'-P-C4' energy: -15.450
flat angles P-C4'-P energy: -14.571
tors. eta vs tors. theta energy: -19.659
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 235
Temperature: 1.092857
Total energy: -310.163181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.163181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.319179 (E_RNA)
where:
Base-Base interactions energy: -224.727
where: short stacking energy: -88.548
Base-Backbone interact. energy: 1.138
local terms energy: -86.729505
where:
bonds (distance) C4'-P energy: -18.702
bonds (distance) P-C4' energy: -15.929
flat angles C4'-P-C4' energy: -20.310
flat angles P-C4'-P energy: -14.155
tors. eta vs tors. theta energy: -17.633
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: 235
Temperature: 1.157143
Total energy: -314.579544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.579544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.786765 (E_RNA)
where:
Base-Base interactions energy: -220.320
where: short stacking energy: -91.174
Base-Backbone interact. energy: -1.922
local terms energy: -92.545194
where:
bonds (distance) C4'-P energy: -12.514
bonds (distance) P-C4' energy: -18.888
flat angles C4'-P-C4' energy: -22.254
flat angles P-C4'-P energy: -14.087
tors. eta vs tors. theta energy: -24.802
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: 2
=====================================
Write number: 235
Temperature: 1.221429
Total energy: -299.834411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.834411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.141196 (E_RNA)
where:
Base-Base interactions energy: -217.056
where: short stacking energy: -82.449
Base-Backbone interact. energy: -0.272
local terms energy: -82.812939
where:
bonds (distance) C4'-P energy: -16.681
bonds (distance) P-C4' energy: -19.888
flat angles C4'-P-C4' energy: -15.169
flat angles P-C4'-P energy: -10.668
tors. eta vs tors. theta energy: -20.407
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: 7
=====================================
Write number: 235
Temperature: 1.285714
Total energy: -251.669086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.669086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.978268 (E_RNA)
where:
Base-Base interactions energy: -174.484
where: short stacking energy: -61.269
Base-Backbone interact. energy: -0.607
local terms energy: -80.886925
where:
bonds (distance) C4'-P energy: -15.778
bonds (distance) P-C4' energy: -19.818
flat angles C4'-P-C4' energy: -19.384
flat angles P-C4'-P energy: -10.058
tors. eta vs tors. theta energy: -15.850
Dist. restrs. and SS energy: 4.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -220.308580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.308580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.447179 (E_RNA)
where:
Base-Base interactions energy: -165.449
where: short stacking energy: -51.557
Base-Backbone interact. energy: 0.739
local terms energy: -55.736963
where:
bonds (distance) C4'-P energy: -14.759
bonds (distance) P-C4' energy: -16.883
flat angles C4'-P-C4' energy: -9.492
flat angles P-C4'-P energy: -8.026
tors. eta vs tors. theta energy: -6.578
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: 1
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -336.626921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.626921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.891277 (E_RNA)
where:
Base-Base interactions energy: -237.914
where: short stacking energy: -93.979
Base-Backbone interact. energy: -0.341
local terms energy: -98.636744
where:
bonds (distance) C4'-P energy: -20.581
bonds (distance) P-C4' energy: -18.306
flat angles C4'-P-C4' energy: -19.568
flat angles P-C4'-P energy: -16.042
tors. eta vs tors. theta energy: -24.140
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: 2, replica: 5
=====================================
Write number: 236
Temperature: 0.964286
Total energy: -340.879047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.879047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.902639 (E_RNA)
where:
Base-Base interactions energy: -246.707
where: short stacking energy: -94.750
Base-Backbone interact. energy: -0.247
local terms energy: -93.949145
where:
bonds (distance) C4'-P energy: -20.404
bonds (distance) P-C4' energy: -17.326
flat angles C4'-P-C4' energy: -20.083
flat angles P-C4'-P energy: -12.352
tors. eta vs tors. theta energy: -23.784
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 236
Temperature: 1.028571
Total energy: -300.800264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.800264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.011824 (E_RNA)
where:
Base-Base interactions energy: -212.121
where: short stacking energy: -80.333
Base-Backbone interact. energy: -1.233
local terms energy: -87.657007
where:
bonds (distance) C4'-P energy: -14.436
bonds (distance) P-C4' energy: -19.478
flat angles C4'-P-C4' energy: -19.706
flat angles P-C4'-P energy: -12.029
tors. eta vs tors. theta energy: -22.008
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: 8
=====================================
Write number: 236
Temperature: 1.092857
Total energy: -303.859285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.859285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.936696 (E_RNA)
where:
Base-Base interactions energy: -225.975
where: short stacking energy: -80.436
Base-Backbone interact. energy: 0.553
local terms energy: -78.513924
where:
bonds (distance) C4'-P energy: -13.518
bonds (distance) P-C4' energy: -14.313
flat angles C4'-P-C4' energy: -16.406
flat angles P-C4'-P energy: -14.677
tors. eta vs tors. theta energy: -19.600
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 236
Temperature: 1.157143
Total energy: -302.046455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.046455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.104126 (E_RNA)
where:
Base-Base interactions energy: -211.368
where: short stacking energy: -80.013
Base-Backbone interact. energy: -0.316
local terms energy: -90.420459
where:
bonds (distance) C4'-P energy: -19.555
bonds (distance) P-C4' energy: -21.575
flat angles C4'-P-C4' energy: -17.894
flat angles P-C4'-P energy: -14.063
tors. eta vs tors. theta energy: -17.334
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 236
Temperature: 1.221429
Total energy: -283.221452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.221452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.538949 (E_RNA)
where:
Base-Base interactions energy: -194.744
where: short stacking energy: -69.773
Base-Backbone interact. energy: -0.614
local terms energy: -88.181216
where:
bonds (distance) C4'-P energy: -15.635
bonds (distance) P-C4' energy: -18.283
flat angles C4'-P-C4' energy: -19.181
flat angles P-C4'-P energy: -12.163
tors. eta vs tors. theta energy: -22.920
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: 236
Temperature: 1.285714
Total energy: -247.166266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.166266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.307537 (E_RNA)
where:
Base-Base interactions energy: -179.619
where: short stacking energy: -63.640
Base-Backbone interact. energy: -1.065
local terms energy: -69.623802
where:
bonds (distance) C4'-P energy: -18.747
bonds (distance) P-C4' energy: -17.876
flat angles C4'-P-C4' energy: -13.239
flat angles P-C4'-P energy: -7.793
tors. eta vs tors. theta energy: -11.969
Dist. restrs. and SS energy: 3.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -225.099127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.099127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.688578 (E_RNA)
where:
Base-Base interactions energy: -153.277
where: short stacking energy: -54.539
Base-Backbone interact. energy: -0.292
local terms energy: -72.119368
where:
bonds (distance) C4'-P energy: -18.172
bonds (distance) P-C4' energy: -21.630
flat angles C4'-P-C4' energy: -15.611
flat angles P-C4'-P energy: -10.444
tors. eta vs tors. theta energy: -6.262
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: 1, replica: 1
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -342.376646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.376646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.376646 (E_RNA)
where:
Base-Base interactions energy: -239.309
where: short stacking energy: -92.169
Base-Backbone interact. energy: -0.034
local terms energy: -103.034084
where:
bonds (distance) C4'-P energy: -20.866
bonds (distance) P-C4' energy: -21.612
flat angles C4'-P-C4' energy: -20.922
flat angles P-C4'-P energy: -11.908
tors. eta vs tors. theta energy: -27.726
Dist. restrs. and SS energy: -0.000 (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: 237
Temperature: 0.964286
Total energy: -299.423484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.423484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.521029 (E_RNA)
where:
Base-Base interactions energy: -210.083
where: short stacking energy: -73.496
Base-Backbone interact. energy: -0.560
local terms energy: -88.877948
where:
bonds (distance) C4'-P energy: -19.902
bonds (distance) P-C4' energy: -19.615
flat angles C4'-P-C4' energy: -17.702
flat angles P-C4'-P energy: -11.076
tors. eta vs tors. theta energy: -20.583
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: 5
=====================================
Write number: 237
Temperature: 1.028571
Total energy: -336.221610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.221610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.378157 (E_RNA)
where:
Base-Base interactions energy: -243.144
where: short stacking energy: -96.723
Base-Backbone interact. energy: -0.377
local terms energy: -92.857198
where:
bonds (distance) C4'-P energy: -19.161
bonds (distance) P-C4' energy: -17.604
flat angles C4'-P-C4' energy: -20.275
flat angles P-C4'-P energy: -11.429
tors. eta vs tors. theta energy: -24.388
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: 6
=====================================
Write number: 237
Temperature: 1.092857
Total energy: -303.687276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.687276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.725336 (E_RNA)
where:
Base-Base interactions energy: -214.939
where: short stacking energy: -84.561
Base-Backbone interact. energy: 0.322
local terms energy: -89.108301
where:
bonds (distance) C4'-P energy: -18.538
bonds (distance) P-C4' energy: -18.031
flat angles C4'-P-C4' energy: -18.495
flat angles P-C4'-P energy: -13.852
tors. eta vs tors. theta energy: -20.191
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: 8
=====================================
Write number: 237
Temperature: 1.157143
Total energy: -296.865813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.865813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.006679 (E_RNA)
where:
Base-Base interactions energy: -220.059
where: short stacking energy: -85.712
Base-Backbone interact. energy: 0.758
local terms energy: -77.706063
where:
bonds (distance) C4'-P energy: -21.363
bonds (distance) P-C4' energy: -16.640
flat angles C4'-P-C4' energy: -11.686
flat angles P-C4'-P energy: -10.790
tors. eta vs tors. theta energy: -17.228
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 237
Temperature: 1.221429
Total energy: -273.659771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.659771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.535634 (E_RNA)
where:
Base-Base interactions energy: -197.512
where: short stacking energy: -74.238
Base-Backbone interact. energy: -0.454
local terms energy: -80.569735
where:
bonds (distance) C4'-P energy: -19.596
bonds (distance) P-C4' energy: -15.638
flat angles C4'-P-C4' energy: -20.600
flat angles P-C4'-P energy: -2.474
tors. eta vs tors. theta energy: -22.263
Dist. restrs. and SS energy: 4.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 237
Temperature: 1.285714
Total energy: -288.553452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.553452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.784445 (E_RNA)
where:
Base-Base interactions energy: -210.605
where: short stacking energy: -80.073
Base-Backbone interact. energy: 2.701
local terms energy: -80.880070
where:
bonds (distance) C4'-P energy: -11.999
bonds (distance) P-C4' energy: -23.594
flat angles C4'-P-C4' energy: -11.102
flat angles P-C4'-P energy: -10.817
tors. eta vs tors. theta energy: -23.369
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -214.546623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.546623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.200577 (E_RNA)
where:
Base-Base interactions energy: -143.732
where: short stacking energy: -64.438
Base-Backbone interact. energy: -0.634
local terms energy: -75.834452
where:
bonds (distance) C4'-P energy: -14.270
bonds (distance) P-C4' energy: -17.729
flat angles C4'-P-C4' energy: -17.215
flat angles P-C4'-P energy: -11.660
tors. eta vs tors. theta energy: -14.961
Dist. restrs. and SS energy: 5.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -343.875044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.875044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.937471 (E_RNA)
where:
Base-Base interactions energy: -241.025
where: short stacking energy: -98.063
Base-Backbone interact. energy: -0.348
local terms energy: -102.564222
where:
bonds (distance) C4'-P energy: -20.684
bonds (distance) P-C4' energy: -21.993
flat angles C4'-P-C4' energy: -19.193
flat angles P-C4'-P energy: -15.546
tors. eta vs tors. theta energy: -25.147
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 238
Temperature: 0.964286
Total energy: -302.937899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.937899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.028000 (E_RNA)
where:
Base-Base interactions energy: -212.684
where: short stacking energy: -77.869
Base-Backbone interact. energy: 0.151
local terms energy: -90.494852
where:
bonds (distance) C4'-P energy: -15.532
bonds (distance) P-C4' energy: -20.855
flat angles C4'-P-C4' energy: -18.552
flat angles P-C4'-P energy: -14.447
tors. eta vs tors. theta energy: -21.109
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: 238
Temperature: 1.028571
Total energy: -323.550591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.550591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.612733 (E_RNA)
where:
Base-Base interactions energy: -237.726
where: short stacking energy: -92.250
Base-Backbone interact. energy: -0.618
local terms energy: -85.268619
where:
bonds (distance) C4'-P energy: -15.361
bonds (distance) P-C4' energy: -17.431
flat angles C4'-P-C4' energy: -18.356
flat angles P-C4'-P energy: -12.429
tors. eta vs tors. theta energy: -21.692
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 238
Temperature: 1.092857
Total energy: -317.297493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.297493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.539819 (E_RNA)
where:
Base-Base interactions energy: -232.306
where: short stacking energy: -83.986
Base-Backbone interact. energy: 2.201
local terms energy: -87.434659
where:
bonds (distance) C4'-P energy: -17.046
bonds (distance) P-C4' energy: -16.444
flat angles C4'-P-C4' energy: -19.351
flat angles P-C4'-P energy: -12.882
tors. eta vs tors. theta energy: -21.712
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: 7
=====================================
Write number: 238
Temperature: 1.157143
Total energy: -270.933694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.933694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.498885 (E_RNA)
where:
Base-Base interactions energy: -199.451
where: short stacking energy: -70.745
Base-Backbone interact. energy: -1.854
local terms energy: -70.193391
where:
bonds (distance) C4'-P energy: -21.827
bonds (distance) P-C4' energy: -13.190
flat angles C4'-P-C4' energy: -13.699
flat angles P-C4'-P energy: -6.956
tors. eta vs tors. theta energy: -14.522
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 238
Temperature: 1.221429
Total energy: -275.510441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.510441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.961771 (E_RNA)
where:
Base-Base interactions energy: -207.390
where: short stacking energy: -76.739
Base-Backbone interact. energy: -0.489
local terms energy: -68.082332
where:
bonds (distance) C4'-P energy: -13.342
bonds (distance) P-C4' energy: -14.295
flat angles C4'-P-C4' energy: -14.762
flat angles P-C4'-P energy: -11.167
tors. eta vs tors. theta energy: -14.517
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 238
Temperature: 1.285714
Total energy: -225.981308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.981308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.645805 (E_RNA)
where:
Base-Base interactions energy: -153.349
where: short stacking energy: -59.437
Base-Backbone interact. energy: 0.529
local terms energy: -76.826117
where:
bonds (distance) C4'-P energy: -20.322
bonds (distance) P-C4' energy: -13.210
flat angles C4'-P-C4' energy: -14.121
flat angles P-C4'-P energy: -14.555
tors. eta vs tors. theta energy: -14.619
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: 8, replica: 2
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -266.909126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.909126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.068673 (E_RNA)
where:
Base-Base interactions energy: -195.172
where: short stacking energy: -69.337
Base-Backbone interact. energy: -0.346
local terms energy: -71.550797
where:
bonds (distance) C4'-P energy: -15.651
bonds (distance) P-C4' energy: -8.903
flat angles C4'-P-C4' energy: -19.049
flat angles P-C4'-P energy: -11.044
tors. eta vs tors. theta energy: -16.904
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -329.499408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.499408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.661792 (E_RNA)
where:
Base-Base interactions energy: -232.900
where: short stacking energy: -96.372
Base-Backbone interact. energy: -0.138
local terms energy: -96.624135
where:
bonds (distance) C4'-P energy: -18.218
bonds (distance) P-C4' energy: -17.898
flat angles C4'-P-C4' energy: -16.193
flat angles P-C4'-P energy: -16.256
tors. eta vs tors. theta energy: -28.059
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: 6
=====================================
Write number: 239
Temperature: 0.964286
Total energy: -331.808224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.808224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.812547 (E_RNA)
where:
Base-Base interactions energy: -233.152
where: short stacking energy: -89.241
Base-Backbone interact. energy: -0.078
local terms energy: -98.583124
where:
bonds (distance) C4'-P energy: -20.630
bonds (distance) P-C4' energy: -19.901
flat angles C4'-P-C4' energy: -18.669
flat angles P-C4'-P energy: -14.282
tors. eta vs tors. theta energy: -25.101
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: 3
=====================================
Write number: 239
Temperature: 1.028571
Total energy: -313.367247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.367247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.510966 (E_RNA)
where:
Base-Base interactions energy: -224.003
where: short stacking energy: -84.531
Base-Backbone interact. energy: -1.096
local terms energy: -88.411275
where:
bonds (distance) C4'-P energy: -16.193
bonds (distance) P-C4' energy: -15.073
flat angles C4'-P-C4' energy: -19.840
flat angles P-C4'-P energy: -15.714
tors. eta vs tors. theta energy: -21.592
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: 5
=====================================
Write number: 239
Temperature: 1.092857
Total energy: -314.954812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.954812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.069592 (E_RNA)
where:
Base-Base interactions energy: -226.852
where: short stacking energy: -90.229
Base-Backbone interact. energy: 2.281
local terms energy: -90.497706
where:
bonds (distance) C4'-P energy: -18.080
bonds (distance) P-C4' energy: -18.987
flat angles C4'-P-C4' energy: -22.021
flat angles P-C4'-P energy: -10.541
tors. eta vs tors. theta energy: -20.869
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 239
Temperature: 1.157143
Total energy: -273.774640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.774640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.856686 (E_RNA)
where:
Base-Base interactions energy: -205.386
where: short stacking energy: -69.255
Base-Backbone interact. energy: 1.927
local terms energy: -70.397054
where:
bonds (distance) C4'-P energy: -11.403
bonds (distance) P-C4' energy: -17.767
flat angles C4'-P-C4' energy: -12.734
flat angles P-C4'-P energy: -9.334
tors. eta vs tors. theta energy: -19.159
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: 8
=====================================
Write number: 239
Temperature: 1.221429
Total energy: -288.402928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.402928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.609737 (E_RNA)
where:
Base-Base interactions energy: -214.433
where: short stacking energy: -85.969
Base-Backbone interact. energy: -0.283
local terms energy: -73.893272
where:
bonds (distance) C4'-P energy: -9.088
bonds (distance) P-C4' energy: -19.197
flat angles C4'-P-C4' energy: -17.985
flat angles P-C4'-P energy: -7.311
tors. eta vs tors. theta energy: -20.312
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 239
Temperature: 1.285714
Total energy: -212.445733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.445733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.803831 (E_RNA)
where:
Base-Base interactions energy: -148.548
where: short stacking energy: -70.178
Base-Backbone interact. energy: 1.065
local terms energy: -68.321107
where:
bonds (distance) C4'-P energy: -16.614
bonds (distance) P-C4' energy: -15.476
flat angles C4'-P-C4' energy: -20.069
flat angles P-C4'-P energy: -6.575
tors. eta vs tors. theta energy: -9.587
Dist. restrs. and SS energy: 3.358 (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: 2
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -290.224967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.224967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.272627 (E_RNA)
where:
Base-Base interactions energy: -208.426
where: short stacking energy: -81.903
Base-Backbone interact. energy: -0.536
local terms energy: -81.310392
where:
bonds (distance) C4'-P energy: -16.707
bonds (distance) P-C4' energy: -15.226
flat angles C4'-P-C4' energy: -16.287
flat angles P-C4'-P energy: -8.791
tors. eta vs tors. theta energy: -24.300
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: 1, replica: 1
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -337.070613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.070613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.264871 (E_RNA)
where:
Base-Base interactions energy: -232.102
where: short stacking energy: -94.494
Base-Backbone interact. energy: -0.962
local terms energy: -104.200069
where:
bonds (distance) C4'-P energy: -21.610
bonds (distance) P-C4' energy: -21.532
flat angles C4'-P-C4' energy: -20.910
flat angles P-C4'-P energy: -17.203
tors. eta vs tors. theta energy: -22.944
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: 6
=====================================
Write number: 240
Temperature: 0.964286
Total energy: -331.877283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.877283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.063408 (E_RNA)
where:
Base-Base interactions energy: -231.332
where: short stacking energy: -95.821
Base-Backbone interact. energy: -0.576
local terms energy: -100.155478
where:
bonds (distance) C4'-P energy: -17.303
bonds (distance) P-C4' energy: -20.516
flat angles C4'-P-C4' energy: -22.926
flat angles P-C4'-P energy: -15.215
tors. eta vs tors. theta energy: -24.194
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 240
Temperature: 1.028571
Total energy: -311.732998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.732998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.808348 (E_RNA)
where:
Base-Base interactions energy: -216.467
where: short stacking energy: -82.236
Base-Backbone interact. energy: -0.529
local terms energy: -94.813052
where:
bonds (distance) C4'-P energy: -17.390
bonds (distance) P-C4' energy: -21.759
flat angles C4'-P-C4' energy: -18.786
flat angles P-C4'-P energy: -14.743
tors. eta vs tors. theta energy: -22.135
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 240
Temperature: 1.092857
Total energy: -291.787703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.787703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.822615 (E_RNA)
where:
Base-Base interactions energy: -207.410
where: short stacking energy: -73.012
Base-Backbone interact. energy: 0.187
local terms energy: -84.599011
where:
bonds (distance) C4'-P energy: -16.853
bonds (distance) P-C4' energy: -18.402
flat angles C4'-P-C4' energy: -16.055
flat angles P-C4'-P energy: -16.849
tors. eta vs tors. theta energy: -16.440
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: 8
=====================================
Write number: 240
Temperature: 1.157143
Total energy: -291.432693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.432693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.602419 (E_RNA)
where:
Base-Base interactions energy: -211.079
where: short stacking energy: -78.822
Base-Backbone interact. energy: 1.224
local terms energy: -81.747494
where:
bonds (distance) C4'-P energy: -15.062
bonds (distance) P-C4' energy: -17.378
flat angles C4'-P-C4' energy: -18.025
flat angles P-C4'-P energy: -14.397
tors. eta vs tors. theta energy: -16.885
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 240
Temperature: 1.221429
Total energy: -268.346070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.346070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.343094 (E_RNA)
where:
Base-Base interactions energy: -197.726
where: short stacking energy: -80.108
Base-Backbone interact. energy: -0.460
local terms energy: -73.157515
where:
bonds (distance) C4'-P energy: -20.259
bonds (distance) P-C4' energy: -17.025
flat angles C4'-P-C4' energy: -11.952
flat angles P-C4'-P energy: -5.391
tors. eta vs tors. theta energy: -18.530
Dist. restrs. and SS energy: 2.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 240
Temperature: 1.285714
Total energy: -271.827570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.827570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.354134 (E_RNA)
where:
Base-Base interactions energy: -200.995
where: short stacking energy: -78.563
Base-Backbone interact. energy: -0.641
local terms energy: -70.717764
where:
bonds (distance) C4'-P energy: -8.807
bonds (distance) P-C4' energy: -13.065
flat angles C4'-P-C4' energy: -20.257
flat angles P-C4'-P energy: -9.737
tors. eta vs tors. theta energy: -18.852
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: 8, replica: 4
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -206.109337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.109337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.543298 (E_RNA)
where:
Base-Base interactions energy: -140.015
where: short stacking energy: -46.637
Base-Backbone interact. energy: -0.037
local terms energy: -71.490530
where:
bonds (distance) C4'-P energy: -18.792
bonds (distance) P-C4' energy: -16.419
flat angles C4'-P-C4' energy: -15.824
flat angles P-C4'-P energy: -9.284
tors. eta vs tors. theta energy: -11.171
Dist. restrs. and SS energy: 5.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -327.768059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.768059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.012130 (E_RNA)
where:
Base-Base interactions energy: -219.409
where: short stacking energy: -85.818
Base-Backbone interact. energy: -0.267
local terms energy: -108.336497
where:
bonds (distance) C4'-P energy: -22.360
bonds (distance) P-C4' energy: -22.768
flat angles C4'-P-C4' energy: -20.777
flat angles P-C4'-P energy: -16.519
tors. eta vs tors. theta energy: -25.912
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 241
Temperature: 0.964286
Total energy: -328.836875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.836875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.099977 (E_RNA)
where:
Base-Base interactions energy: -233.377
where: short stacking energy: -94.052
Base-Backbone interact. energy: -0.268
local terms energy: -95.454738
where:
bonds (distance) C4'-P energy: -14.438
bonds (distance) P-C4' energy: -18.860
flat angles C4'-P-C4' energy: -21.171
flat angles P-C4'-P energy: -15.787
tors. eta vs tors. theta energy: -25.199
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: 5
=====================================
Write number: 241
Temperature: 1.028571
Total energy: -319.725775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.725775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.748108 (E_RNA)
where:
Base-Base interactions energy: -230.723
where: short stacking energy: -87.337
Base-Backbone interact. energy: 0.524
local terms energy: -89.549545
where:
bonds (distance) C4'-P energy: -15.923
bonds (distance) P-C4' energy: -20.615
flat angles C4'-P-C4' energy: -20.088
flat angles P-C4'-P energy: -12.594
tors. eta vs tors. theta energy: -20.329
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: 241
Temperature: 1.092857
Total energy: -307.779923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.779923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.910867 (E_RNA)
where:
Base-Base interactions energy: -222.054
where: short stacking energy: -88.479
Base-Backbone interact. energy: -0.204
local terms energy: -85.652623
where:
bonds (distance) C4'-P energy: -18.959
bonds (distance) P-C4' energy: -17.614
flat angles C4'-P-C4' energy: -16.287
flat angles P-C4'-P energy: -12.075
tors. eta vs tors. theta energy: -20.718
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: 3
=====================================
Write number: 241
Temperature: 1.157143
Total energy: -289.684840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.684840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.993808 (E_RNA)
where:
Base-Base interactions energy: -211.204
where: short stacking energy: -84.465
Base-Backbone interact. energy: -1.781
local terms energy: -77.009193
where:
bonds (distance) C4'-P energy: -14.644
bonds (distance) P-C4' energy: -14.638
flat angles C4'-P-C4' energy: -15.604
flat angles P-C4'-P energy: -9.814
tors. eta vs tors. theta energy: -22.310
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 241
Temperature: 1.221429
Total energy: -271.268644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.268644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.345127 (E_RNA)
where:
Base-Base interactions energy: -188.162
where: short stacking energy: -71.187
Base-Backbone interact. energy: -0.549
local terms energy: -82.634275
where:
bonds (distance) C4'-P energy: -19.207
bonds (distance) P-C4' energy: -20.804
flat angles C4'-P-C4' energy: -15.360
flat angles P-C4'-P energy: -14.366
tors. eta vs tors. theta energy: -12.898
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: 241
Temperature: 1.285714
Total energy: -249.447965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.447965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.691384 (E_RNA)
where:
Base-Base interactions energy: -168.158
where: short stacking energy: -67.226
Base-Backbone interact. energy: 0.660
local terms energy: -83.193907
where:
bonds (distance) C4'-P energy: -19.493
bonds (distance) P-C4' energy: -19.505
flat angles C4'-P-C4' energy: -22.585
flat angles P-C4'-P energy: -7.215
tors. eta vs tors. theta energy: -14.396
Dist. restrs. and SS energy: 1.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -217.337036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.337036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.877760 (E_RNA)
where:
Base-Base interactions energy: -154.504
where: short stacking energy: -60.315
Base-Backbone interact. energy: -0.049
local terms energy: -65.324422
where:
bonds (distance) C4'-P energy: -10.690
bonds (distance) P-C4' energy: -11.435
flat angles C4'-P-C4' energy: -15.610
flat angles P-C4'-P energy: -11.787
tors. eta vs tors. theta energy: -15.801
Dist. restrs. and SS energy: 2.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -330.540284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.540284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.574934 (E_RNA)
where:
Base-Base interactions energy: -230.913
where: short stacking energy: -91.090
Base-Backbone interact. energy: -1.440
local terms energy: -98.221812
where:
bonds (distance) C4'-P energy: -19.907
bonds (distance) P-C4' energy: -18.460
flat angles C4'-P-C4' energy: -22.188
flat angles P-C4'-P energy: -13.030
tors. eta vs tors. theta energy: -24.637
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 242
Temperature: 0.964286
Total energy: -329.275632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.275632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.280499 (E_RNA)
where:
Base-Base interactions energy: -234.717
where: short stacking energy: -96.671
Base-Backbone interact. energy: 1.854
local terms energy: -96.416960
where:
bonds (distance) C4'-P energy: -22.262
bonds (distance) P-C4' energy: -18.551
flat angles C4'-P-C4' energy: -20.087
flat angles P-C4'-P energy: -12.869
tors. eta vs tors. theta energy: -22.647
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 242
Temperature: 1.028571
Total energy: -312.296867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.296867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.566764 (E_RNA)
where:
Base-Base interactions energy: -227.480
where: short stacking energy: -87.942
Base-Backbone interact. energy: -0.374
local terms energy: -84.713025
where:
bonds (distance) C4'-P energy: -15.918
bonds (distance) P-C4' energy: -16.802
flat angles C4'-P-C4' energy: -17.895
flat angles P-C4'-P energy: -13.146
tors. eta vs tors. theta energy: -20.952
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 242
Temperature: 1.092857
Total energy: -317.333657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.333657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.416003 (E_RNA)
where:
Base-Base interactions energy: -226.313
where: short stacking energy: -87.774
Base-Backbone interact. energy: -0.243
local terms energy: -90.860473
where:
bonds (distance) C4'-P energy: -18.918
bonds (distance) P-C4' energy: -16.839
flat angles C4'-P-C4' energy: -18.431
flat angles P-C4'-P energy: -11.705
tors. eta vs tors. theta energy: -24.967
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 242
Temperature: 1.157143
Total energy: -282.724977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.724977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.829173 (E_RNA)
where:
Base-Base interactions energy: -199.644
where: short stacking energy: -71.460
Base-Backbone interact. energy: -0.325
local terms energy: -82.860367
where:
bonds (distance) C4'-P energy: -17.399
bonds (distance) P-C4' energy: -19.194
flat angles C4'-P-C4' energy: -22.016
flat angles P-C4'-P energy: -10.873
tors. eta vs tors. theta energy: -13.379
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: 3
=====================================
Write number: 242
Temperature: 1.221429
Total energy: -283.031921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.031921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.074051 (E_RNA)
where:
Base-Base interactions energy: -210.001
where: short stacking energy: -78.150
Base-Backbone interact. energy: -0.258
local terms energy: -72.814871
where:
bonds (distance) C4'-P energy: -14.473
bonds (distance) P-C4' energy: -13.833
flat angles C4'-P-C4' energy: -17.145
flat angles P-C4'-P energy: -5.369
tors. eta vs tors. theta energy: -21.994
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 242
Temperature: 1.285714
Total energy: -241.417659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.417659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.954293 (E_RNA)
where:
Base-Base interactions energy: -179.772
where: short stacking energy: -71.819
Base-Backbone interact. energy: 0.181
local terms energy: -62.363770
where:
bonds (distance) C4'-P energy: -16.720
bonds (distance) P-C4' energy: -18.462
flat angles C4'-P-C4' energy: -15.934
flat angles P-C4'-P energy: 3.605
tors. eta vs tors. theta energy: -14.852
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -226.130106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.130106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.686244 (E_RNA)
where:
Base-Base interactions energy: -155.911
where: short stacking energy: -51.977
Base-Backbone interact. energy: 1.359
local terms energy: -75.134285
where:
bonds (distance) C4'-P energy: -18.408
bonds (distance) P-C4' energy: -19.459
flat angles C4'-P-C4' energy: -11.697
flat angles P-C4'-P energy: -10.651
tors. eta vs tors. theta energy: -14.920
Dist. restrs. and SS energy: 3.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -334.165567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.165567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.531674 (E_RNA)
where:
Base-Base interactions energy: -234.305
where: short stacking energy: -97.290
Base-Backbone interact. energy: -0.888
local terms energy: -99.338486
where:
bonds (distance) C4'-P energy: -19.951
bonds (distance) P-C4' energy: -20.615
flat angles C4'-P-C4' energy: -19.806
flat angles P-C4'-P energy: -12.792
tors. eta vs tors. theta energy: -26.175
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 243
Temperature: 0.964286
Total energy: -323.088521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.088521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.189679 (E_RNA)
where:
Base-Base interactions energy: -229.602
where: short stacking energy: -91.799
Base-Backbone interact. energy: -0.371
local terms energy: -93.216698
where:
bonds (distance) C4'-P energy: -20.556
bonds (distance) P-C4' energy: -18.080
flat angles C4'-P-C4' energy: -21.755
flat angles P-C4'-P energy: -10.482
tors. eta vs tors. theta energy: -22.343
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 243
Temperature: 1.028571
Total energy: -315.633877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.633877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.899928 (E_RNA)
where:
Base-Base interactions energy: -231.737
where: short stacking energy: -94.542
Base-Backbone interact. energy: -0.482
local terms energy: -83.681227
where:
bonds (distance) C4'-P energy: -17.115
bonds (distance) P-C4' energy: -15.731
flat angles C4'-P-C4' energy: -17.585
flat angles P-C4'-P energy: -9.388
tors. eta vs tors. theta energy: -23.862
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: 5
=====================================
Write number: 243
Temperature: 1.092857
Total energy: -310.991603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.991603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.991603 (E_RNA)
where:
Base-Base interactions energy: -219.774
where: short stacking energy: -81.357
Base-Backbone interact. energy: -0.132
local terms energy: -91.086347
where:
bonds (distance) C4'-P energy: -15.977
bonds (distance) P-C4' energy: -21.141
flat angles C4'-P-C4' energy: -15.420
flat angles P-C4'-P energy: -14.607
tors. eta vs tors. theta energy: -23.941
Dist. restrs. and SS energy: 0.000 (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: 243
Temperature: 1.157143
Total energy: -275.936657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.936657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.146628 (E_RNA)
where:
Base-Base interactions energy: -200.987
where: short stacking energy: -70.785
Base-Backbone interact. energy: -0.830
local terms energy: -74.329850
where:
bonds (distance) C4'-P energy: -14.111
bonds (distance) P-C4' energy: -21.526
flat angles C4'-P-C4' energy: -14.593
flat angles P-C4'-P energy: -13.766
tors. eta vs tors. theta energy: -10.334
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: 3
=====================================
Write number: 243
Temperature: 1.221429
Total energy: -281.171226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.171226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.341252 (E_RNA)
where:
Base-Base interactions energy: -205.577
where: short stacking energy: -83.206
Base-Backbone interact. energy: -0.468
local terms energy: -75.296461
where:
bonds (distance) C4'-P energy: -10.927
bonds (distance) P-C4' energy: -19.758
flat angles C4'-P-C4' energy: -13.934
flat angles P-C4'-P energy: -10.875
tors. eta vs tors. theta energy: -19.803
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: 7
=====================================
Write number: 243
Temperature: 1.285714
Total energy: -227.844292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.844292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.818157 (E_RNA)
where:
Base-Base interactions energy: -155.704
where: short stacking energy: -63.476
Base-Backbone interact. energy: -1.079
local terms energy: -72.035159
where:
bonds (distance) C4'-P energy: -16.882
bonds (distance) P-C4' energy: -15.966
flat angles C4'-P-C4' energy: -14.326
flat angles P-C4'-P energy: -11.442
tors. eta vs tors. theta energy: -13.419
Dist. restrs. and SS energy: 0.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -247.316608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.316608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.467191 (E_RNA)
where:
Base-Base interactions energy: -173.200
where: short stacking energy: -66.747
Base-Backbone interact. energy: -0.068
local terms energy: -74.199038
where:
bonds (distance) C4'-P energy: -16.042
bonds (distance) P-C4' energy: -16.407
flat angles C4'-P-C4' energy: -18.714
flat angles P-C4'-P energy: -7.938
tors. eta vs tors. theta energy: -15.099
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: 1
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -341.001934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.001934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.002081 (E_RNA)
where:
Base-Base interactions energy: -244.377
where: short stacking energy: -99.243
Base-Backbone interact. energy: -1.090
local terms energy: -95.535811
where:
bonds (distance) C4'-P energy: -20.022
bonds (distance) P-C4' energy: -19.864
flat angles C4'-P-C4' energy: -17.013
flat angles P-C4'-P energy: -13.175
tors. eta vs tors. theta energy: -25.462
Dist. restrs. and SS energy: 0.000 (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: 244
Temperature: 0.964286
Total energy: -330.716074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.716074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.933754 (E_RNA)
where:
Base-Base interactions energy: -234.926
where: short stacking energy: -88.717
Base-Backbone interact. energy: -0.575
local terms energy: -95.432643
where:
bonds (distance) C4'-P energy: -16.688
bonds (distance) P-C4' energy: -20.095
flat angles C4'-P-C4' energy: -21.620
flat angles P-C4'-P energy: -12.046
tors. eta vs tors. theta energy: -24.983
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 244
Temperature: 1.028571
Total energy: -307.481933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.481933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.514556 (E_RNA)
where:
Base-Base interactions energy: -217.491
where: short stacking energy: -87.905
Base-Backbone interact. energy: -0.590
local terms energy: -89.433602
where:
bonds (distance) C4'-P energy: -16.772
bonds (distance) P-C4' energy: -18.374
flat angles C4'-P-C4' energy: -19.068
flat angles P-C4'-P energy: -13.692
tors. eta vs tors. theta energy: -21.528
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: 8
=====================================
Write number: 244
Temperature: 1.092857
Total energy: -311.914129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.914129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.064924 (E_RNA)
where:
Base-Base interactions energy: -222.993
where: short stacking energy: -91.089
Base-Backbone interact. energy: -0.876
local terms energy: -88.195784
where:
bonds (distance) C4'-P energy: -15.241
bonds (distance) P-C4' energy: -20.231
flat angles C4'-P-C4' energy: -20.517
flat angles P-C4'-P energy: -8.885
tors. eta vs tors. theta energy: -23.322
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: 5, replica: 2
=====================================
Write number: 244
Temperature: 1.157143
Total energy: -282.137787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.137787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.151224 (E_RNA)
where:
Base-Base interactions energy: -209.669
where: short stacking energy: -68.964
Base-Backbone interact. energy: -1.233
local terms energy: -71.249333
where:
bonds (distance) C4'-P energy: -9.926
bonds (distance) P-C4' energy: -19.703
flat angles C4'-P-C4' energy: -14.319
flat angles P-C4'-P energy: -13.856
tors. eta vs tors. theta energy: -13.445
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: 3
=====================================
Write number: 244
Temperature: 1.221429
Total energy: -285.221883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.221883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.221883 (E_RNA)
where:
Base-Base interactions energy: -206.029
where: short stacking energy: -78.293
Base-Backbone interact. energy: -0.084
local terms energy: -79.108382
where:
bonds (distance) C4'-P energy: -20.473
bonds (distance) P-C4' energy: -14.257
flat angles C4'-P-C4' energy: -15.151
flat angles P-C4'-P energy: -9.551
tors. eta vs tors. theta energy: -19.677
Dist. restrs. and SS energy: -0.000 (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: 244
Temperature: 1.285714
Total energy: -241.222412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.222412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.614393 (E_RNA)
where:
Base-Base interactions energy: -164.777
where: short stacking energy: -60.735
Base-Backbone interact. energy: -0.490
local terms energy: -76.347554
where:
bonds (distance) C4'-P energy: -20.255
bonds (distance) P-C4' energy: -17.511
flat angles C4'-P-C4' energy: -17.343
flat angles P-C4'-P energy: -9.209
tors. eta vs tors. theta energy: -12.030
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: 8, replica: 7
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -238.845992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.845992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.261637 (E_RNA)
where:
Base-Base interactions energy: -173.456
where: short stacking energy: -68.938
Base-Backbone interact. energy: -0.515
local terms energy: -66.290626
where:
bonds (distance) C4'-P energy: -14.786
bonds (distance) P-C4' energy: -14.426
flat angles C4'-P-C4' energy: -14.680
flat angles P-C4'-P energy: -9.145
tors. eta vs tors. theta energy: -13.254
Dist. restrs. and SS energy: 1.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -336.096057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.096057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.374749 (E_RNA)
where:
Base-Base interactions energy: -232.601
where: short stacking energy: -96.297
Base-Backbone interact. energy: -0.502
local terms energy: -103.272324
where:
bonds (distance) C4'-P energy: -23.674
bonds (distance) P-C4' energy: -16.799
flat angles C4'-P-C4' energy: -17.228
flat angles P-C4'-P energy: -17.394
tors. eta vs tors. theta energy: -28.178
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: 6
=====================================
Write number: 245
Temperature: 0.964286
Total energy: -332.028265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.028265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.157224 (E_RNA)
where:
Base-Base interactions energy: -233.036
where: short stacking energy: -91.224
Base-Backbone interact. energy: 0.996
local terms energy: -100.117332
where:
bonds (distance) C4'-P energy: -21.992
bonds (distance) P-C4' energy: -20.349
flat angles C4'-P-C4' energy: -17.094
flat angles P-C4'-P energy: -14.596
tors. eta vs tors. theta energy: -26.087
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 245
Temperature: 1.028571
Total energy: -293.141758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.141758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.226311 (E_RNA)
where:
Base-Base interactions energy: -211.699
where: short stacking energy: -84.763
Base-Backbone interact. energy: 1.422
local terms energy: -82.948947
where:
bonds (distance) C4'-P energy: -12.106
bonds (distance) P-C4' energy: -17.020
flat angles C4'-P-C4' energy: -17.326
flat angles P-C4'-P energy: -14.275
tors. eta vs tors. theta energy: -22.223
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: 8
=====================================
Write number: 245
Temperature: 1.092857
Total energy: -311.894684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.894684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.046178 (E_RNA)
where:
Base-Base interactions energy: -227.838
where: short stacking energy: -90.976
Base-Backbone interact. energy: -0.260
local terms energy: -83.947647
where:
bonds (distance) C4'-P energy: -13.113
bonds (distance) P-C4' energy: -19.697
flat angles C4'-P-C4' energy: -17.338
flat angles P-C4'-P energy: -13.892
tors. eta vs tors. theta energy: -19.908
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: 5, replica: 2
=====================================
Write number: 245
Temperature: 1.157143
Total energy: -282.328853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.328853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.389090 (E_RNA)
where:
Base-Base interactions energy: -207.367
where: short stacking energy: -76.397
Base-Backbone interact. energy: -0.210
local terms energy: -74.812941
where:
bonds (distance) C4'-P energy: -16.328
bonds (distance) P-C4' energy: -15.194
flat angles C4'-P-C4' energy: -18.043
flat angles P-C4'-P energy: -12.061
tors. eta vs tors. theta energy: -13.187
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: 3
=====================================
Write number: 245
Temperature: 1.221429
Total energy: -281.404532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.404532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.424692 (E_RNA)
where:
Base-Base interactions energy: -198.790
where: short stacking energy: -75.065
Base-Backbone interact. energy: -0.988
local terms energy: -81.646087
where:
bonds (distance) C4'-P energy: -17.459
bonds (distance) P-C4' energy: -19.252
flat angles C4'-P-C4' energy: -14.603
flat angles P-C4'-P energy: -12.815
tors. eta vs tors. theta energy: -17.517
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: 4
=====================================
Write number: 245
Temperature: 1.285714
Total energy: -242.165817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.165817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.672965 (E_RNA)
where:
Base-Base interactions energy: -171.444
where: short stacking energy: -65.564
Base-Backbone interact. energy: -0.672
local terms energy: -70.556965
where:
bonds (distance) C4'-P energy: -18.553
bonds (distance) P-C4' energy: -15.846
flat angles C4'-P-C4' energy: -13.219
flat angles P-C4'-P energy: -11.503
tors. eta vs tors. theta energy: -11.436
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: 7
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -223.805291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.805291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.193135 (E_RNA)
where:
Base-Base interactions energy: -149.184
where: short stacking energy: -56.606
Base-Backbone interact. energy: -0.244
local terms energy: -77.765534
where:
bonds (distance) C4'-P energy: -17.652
bonds (distance) P-C4' energy: -17.632
flat angles C4'-P-C4' energy: -14.772
flat angles P-C4'-P energy: -10.641
tors. eta vs tors. theta energy: -17.068
Dist. restrs. and SS energy: 3.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -334.334420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.334420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.434922 (E_RNA)
where:
Base-Base interactions energy: -239.490
where: short stacking energy: -89.447
Base-Backbone interact. energy: -0.443
local terms energy: -94.502612
where:
bonds (distance) C4'-P energy: -20.103
bonds (distance) P-C4' energy: -15.429
flat angles C4'-P-C4' energy: -20.863
flat angles P-C4'-P energy: -18.171
tors. eta vs tors. theta energy: -19.936
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 246
Temperature: 0.964286
Total energy: -330.226998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.226998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.290164 (E_RNA)
where:
Base-Base interactions energy: -234.160
where: short stacking energy: -95.003
Base-Backbone interact. energy: -0.579
local terms energy: -95.551789
where:
bonds (distance) C4'-P energy: -13.789
bonds (distance) P-C4' energy: -21.454
flat angles C4'-P-C4' energy: -18.983
flat angles P-C4'-P energy: -13.944
tors. eta vs tors. theta energy: -27.382
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 246
Temperature: 1.028571
Total energy: -300.094670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.094670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.109171 (E_RNA)
where:
Base-Base interactions energy: -209.501
where: short stacking energy: -82.799
Base-Backbone interact. energy: 0.711
local terms energy: -91.319231
where:
bonds (distance) C4'-P energy: -22.971
bonds (distance) P-C4' energy: -20.023
flat angles C4'-P-C4' energy: -18.713
flat angles P-C4'-P energy: -13.329
tors. eta vs tors. theta energy: -16.284
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: 5
=====================================
Write number: 246
Temperature: 1.092857
Total energy: -300.993123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.993123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.187513 (E_RNA)
where:
Base-Base interactions energy: -216.210
where: short stacking energy: -86.569
Base-Backbone interact. energy: -0.010
local terms energy: -84.967204
where:
bonds (distance) C4'-P energy: -18.839
bonds (distance) P-C4' energy: -12.853
flat angles C4'-P-C4' energy: -18.293
flat angles P-C4'-P energy: -15.497
tors. eta vs tors. theta energy: -19.485
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: 3
=====================================
Write number: 246
Temperature: 1.157143
Total energy: -293.727591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.727591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.751614 (E_RNA)
where:
Base-Base interactions energy: -208.718
where: short stacking energy: -78.043
Base-Backbone interact. energy: -0.200
local terms energy: -84.833721
where:
bonds (distance) C4'-P energy: -13.154
bonds (distance) P-C4' energy: -19.275
flat angles C4'-P-C4' energy: -19.771
flat angles P-C4'-P energy: -14.175
tors. eta vs tors. theta energy: -18.458
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: 2
=====================================
Write number: 246
Temperature: 1.221429
Total energy: -278.393748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.393748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.536314 (E_RNA)
where:
Base-Base interactions energy: -201.056
where: short stacking energy: -79.720
Base-Backbone interact. energy: -0.408
local terms energy: -77.072685
where:
bonds (distance) C4'-P energy: -12.785
bonds (distance) P-C4' energy: -15.939
flat angles C4'-P-C4' energy: -17.582
flat angles P-C4'-P energy: -10.719
tors. eta vs tors. theta energy: -20.048
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 246
Temperature: 1.285714
Total energy: -216.790615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.790615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.879380 (E_RNA)
where:
Base-Base interactions energy: -149.754
where: short stacking energy: -53.655
Base-Backbone interact. energy: -0.918
local terms energy: -68.206796
where:
bonds (distance) C4'-P energy: -11.075
bonds (distance) P-C4' energy: -18.805
flat angles C4'-P-C4' energy: -14.907
flat angles P-C4'-P energy: -7.007
tors. eta vs tors. theta energy: -16.413
Dist. restrs. and SS energy: 2.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -248.289476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.289476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.986168 (E_RNA)
where:
Base-Base interactions energy: -168.179
where: short stacking energy: -58.911
Base-Backbone interact. energy: -0.142
local terms energy: -80.665285
where:
bonds (distance) C4'-P energy: -14.771
bonds (distance) P-C4' energy: -18.868
flat angles C4'-P-C4' energy: -18.366
flat angles P-C4'-P energy: -12.864
tors. eta vs tors. theta energy: -15.797
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -331.197019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.197019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.277710 (E_RNA)
where:
Base-Base interactions energy: -235.819
where: short stacking energy: -92.817
Base-Backbone interact. energy: 0.058
local terms energy: -95.516966
where:
bonds (distance) C4'-P energy: -18.072
bonds (distance) P-C4' energy: -20.234
flat angles C4'-P-C4' energy: -21.949
flat angles P-C4'-P energy: -13.247
tors. eta vs tors. theta energy: -22.014
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: 1
=====================================
Write number: 247
Temperature: 0.964286
Total energy: -327.319866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.319866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.375593 (E_RNA)
where:
Base-Base interactions energy: -234.038
where: short stacking energy: -92.205
Base-Backbone interact. energy: 1.018
local terms energy: -94.356063
where:
bonds (distance) C4'-P energy: -15.716
bonds (distance) P-C4' energy: -17.668
flat angles C4'-P-C4' energy: -16.120
flat angles P-C4'-P energy: -17.810
tors. eta vs tors. theta energy: -27.042
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 247
Temperature: 1.028571
Total energy: -312.336914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.336914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.449904 (E_RNA)
where:
Base-Base interactions energy: -232.572
where: short stacking energy: -84.935
Base-Backbone interact. energy: -0.494
local terms energy: -79.384001
where:
bonds (distance) C4'-P energy: -14.840
bonds (distance) P-C4' energy: -15.655
flat angles C4'-P-C4' energy: -18.427
flat angles P-C4'-P energy: -10.053
tors. eta vs tors. theta energy: -20.409
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: 3
=====================================
Write number: 247
Temperature: 1.092857
Total energy: -303.447640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.447640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.506092 (E_RNA)
where:
Base-Base interactions energy: -213.527
where: short stacking energy: -84.982
Base-Backbone interact. energy: -0.704
local terms energy: -89.275334
where:
bonds (distance) C4'-P energy: -17.454
bonds (distance) P-C4' energy: -17.216
flat angles C4'-P-C4' energy: -18.147
flat angles P-C4'-P energy: -13.617
tors. eta vs tors. theta energy: -22.840
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: 247
Temperature: 1.157143
Total energy: -308.343461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.343461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.569349 (E_RNA)
where:
Base-Base interactions energy: -216.921
where: short stacking energy: -84.838
Base-Backbone interact. energy: -0.665
local terms energy: -90.982779
where:
bonds (distance) C4'-P energy: -19.769
bonds (distance) P-C4' energy: -21.510
flat angles C4'-P-C4' energy: -14.805
flat angles P-C4'-P energy: -11.928
tors. eta vs tors. theta energy: -22.970
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: 6, replica: 7
=====================================
Write number: 247
Temperature: 1.221429
Total energy: -230.499159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.499159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.213841 (E_RNA)
where:
Base-Base interactions energy: -163.238
where: short stacking energy: -69.798
Base-Backbone interact. energy: 0.228
local terms energy: -71.203210
where:
bonds (distance) C4'-P energy: -12.776
bonds (distance) P-C4' energy: -11.288
flat angles C4'-P-C4' energy: -19.380
flat angles P-C4'-P energy: -11.587
tors. eta vs tors. theta energy: -16.172
Dist. restrs. and SS energy: 3.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 247
Temperature: 1.285714
Total energy: -271.535367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.535367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.658547 (E_RNA)
where:
Base-Base interactions energy: -195.881
where: short stacking energy: -75.204
Base-Backbone interact. energy: -0.640
local terms energy: -75.137198
where:
bonds (distance) C4'-P energy: -12.436
bonds (distance) P-C4' energy: -14.818
flat angles C4'-P-C4' energy: -18.801
flat angles P-C4'-P energy: -11.497
tors. eta vs tors. theta energy: -17.585
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: 247
Temperature: 1.350000
Total energy: -221.954000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.954000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.020409 (E_RNA)
where:
Base-Base interactions energy: -153.156
where: short stacking energy: -64.336
Base-Backbone interact. energy: 1.069
local terms energy: -74.933659
where:
bonds (distance) C4'-P energy: -8.696
bonds (distance) P-C4' energy: -15.765
flat angles C4'-P-C4' energy: -18.735
flat angles P-C4'-P energy: -15.625
tors. eta vs tors. theta energy: -16.113
Dist. restrs. and SS energy: 5.066 (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: 1
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -336.020566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.020566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.109887 (E_RNA)
where:
Base-Base interactions energy: -243.318
where: short stacking energy: -103.860
Base-Backbone interact. energy: -1.137
local terms energy: -91.655110
where:
bonds (distance) C4'-P energy: -13.915
bonds (distance) P-C4' energy: -19.962
flat angles C4'-P-C4' energy: -22.674
flat angles P-C4'-P energy: -10.299
tors. eta vs tors. theta energy: -24.805
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 248
Temperature: 0.964286
Total energy: -322.545330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.545330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.600568 (E_RNA)
where:
Base-Base interactions energy: -221.819
where: short stacking energy: -92.532
Base-Backbone interact. energy: -0.451
local terms energy: -100.330915
where:
bonds (distance) C4'-P energy: -20.219
bonds (distance) P-C4' energy: -20.964
flat angles C4'-P-C4' energy: -19.515
flat angles P-C4'-P energy: -14.608
tors. eta vs tors. theta energy: -25.024
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: 248
Temperature: 1.028571
Total energy: -308.743076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.743076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.798634 (E_RNA)
where:
Base-Base interactions energy: -224.692
where: short stacking energy: -85.361
Base-Backbone interact. energy: -0.644
local terms energy: -83.462292
where:
bonds (distance) C4'-P energy: -14.915
bonds (distance) P-C4' energy: -17.945
flat angles C4'-P-C4' energy: -19.452
flat angles P-C4'-P energy: -14.395
tors. eta vs tors. theta energy: -16.755
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: 3
=====================================
Write number: 248
Temperature: 1.092857
Total energy: -298.231811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.231811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.393703 (E_RNA)
where:
Base-Base interactions energy: -212.273
where: short stacking energy: -86.760
Base-Backbone interact. energy: -0.891
local terms energy: -85.230382
where:
bonds (distance) C4'-P energy: -13.235
bonds (distance) P-C4' energy: -15.094
flat angles C4'-P-C4' energy: -20.956
flat angles P-C4'-P energy: -15.206
tors. eta vs tors. theta energy: -20.740
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 248
Temperature: 1.157143
Total energy: -287.321824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.321824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.360953 (E_RNA)
where:
Base-Base interactions energy: -198.055
where: short stacking energy: -77.925
Base-Backbone interact. energy: -1.584
local terms energy: -87.721062
where:
bonds (distance) C4'-P energy: -16.206
bonds (distance) P-C4' energy: -15.184
flat angles C4'-P-C4' energy: -22.102
flat angles P-C4'-P energy: -10.065
tors. eta vs tors. theta energy: -24.163
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: 248
Temperature: 1.221429
Total energy: -222.677755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.677755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.524906 (E_RNA)
where:
Base-Base interactions energy: -143.508
where: short stacking energy: -57.882
Base-Backbone interact. energy: -0.654
local terms energy: -83.362515
where:
bonds (distance) C4'-P energy: -17.519
bonds (distance) P-C4' energy: -19.339
flat angles C4'-P-C4' energy: -18.453
flat angles P-C4'-P energy: -14.402
tors. eta vs tors. theta energy: -13.650
Dist. restrs. and SS energy: 4.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 248
Temperature: 1.285714
Total energy: -281.113287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.113287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.358736 (E_RNA)
where:
Base-Base interactions energy: -208.364
where: short stacking energy: -85.111
Base-Backbone interact. energy: -0.638
local terms energy: -72.356990
where:
bonds (distance) C4'-P energy: -11.163
bonds (distance) P-C4' energy: -12.399
flat angles C4'-P-C4' energy: -14.294
flat angles P-C4'-P energy: -11.933
tors. eta vs tors. theta energy: -22.567
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: 4
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -212.141487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.141487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.957452 (E_RNA)
where:
Base-Base interactions energy: -140.995
where: short stacking energy: -59.406
Base-Backbone interact. energy: -0.351
local terms energy: -78.611397
where:
bonds (distance) C4'-P energy: -19.342
bonds (distance) P-C4' energy: -16.986
flat angles C4'-P-C4' energy: -18.104
flat angles P-C4'-P energy: -8.838
tors. eta vs tors. theta energy: -15.342
Dist. restrs. and SS energy: 7.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -342.708064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.708064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.751611 (E_RNA)
where:
Base-Base interactions energy: -249.239
where: short stacking energy: -103.886
Base-Backbone interact. energy: -0.465
local terms energy: -93.047810
where:
bonds (distance) C4'-P energy: -12.741
bonds (distance) P-C4' energy: -21.027
flat angles C4'-P-C4' energy: -19.617
flat angles P-C4'-P energy: -13.329
tors. eta vs tors. theta energy: -26.333
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: 249
Temperature: 0.964286
Total energy: -320.680769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.680769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.848481 (E_RNA)
where:
Base-Base interactions energy: -241.788
where: short stacking energy: -94.219
Base-Backbone interact. energy: -0.410
local terms energy: -78.650594
where:
bonds (distance) C4'-P energy: -13.879
bonds (distance) P-C4' energy: -12.579
flat angles C4'-P-C4' energy: -19.503
flat angles P-C4'-P energy: -12.352
tors. eta vs tors. theta energy: -20.339
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 249
Temperature: 1.028571
Total energy: -320.660613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.660613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.725585 (E_RNA)
where:
Base-Base interactions energy: -227.332
where: short stacking energy: -95.509
Base-Backbone interact. energy: -0.137
local terms energy: -93.256291
where:
bonds (distance) C4'-P energy: -21.447
bonds (distance) P-C4' energy: -14.311
flat angles C4'-P-C4' energy: -17.613
flat angles P-C4'-P energy: -15.049
tors. eta vs tors. theta energy: -24.836
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 249
Temperature: 1.092857
Total energy: -300.929257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.929257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.941580 (E_RNA)
where:
Base-Base interactions energy: -216.688
where: short stacking energy: -94.211
Base-Backbone interact. energy: -0.364
local terms energy: -83.889409
where:
bonds (distance) C4'-P energy: -14.413
bonds (distance) P-C4' energy: -15.140
flat angles C4'-P-C4' energy: -19.115
flat angles P-C4'-P energy: -13.506
tors. eta vs tors. theta energy: -21.716
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 249
Temperature: 1.157143
Total energy: -289.866288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.866288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.919778 (E_RNA)
where:
Base-Base interactions energy: -216.066
where: short stacking energy: -82.401
Base-Backbone interact. energy: -0.095
local terms energy: -73.759694
where:
bonds (distance) C4'-P energy: -14.615
bonds (distance) P-C4' energy: -18.843
flat angles C4'-P-C4' energy: -14.085
flat angles P-C4'-P energy: -6.293
tors. eta vs tors. theta energy: -19.925
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 249
Temperature: 1.221429
Total energy: -273.296246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.296246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.732217 (E_RNA)
where:
Base-Base interactions energy: -188.495
where: short stacking energy: -74.021
Base-Backbone interact. energy: -0.471
local terms energy: -84.766978
where:
bonds (distance) C4'-P energy: -16.370
bonds (distance) P-C4' energy: -15.665
flat angles C4'-P-C4' energy: -17.842
flat angles P-C4'-P energy: -18.010
tors. eta vs tors. theta energy: -16.880
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 249
Temperature: 1.285714
Total energy: -219.449400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.449400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.821051 (E_RNA)
where:
Base-Base interactions energy: -142.838
where: short stacking energy: -62.840
Base-Backbone interact. energy: -0.374
local terms energy: -81.608813
where:
bonds (distance) C4'-P energy: -20.278
bonds (distance) P-C4' energy: -18.397
flat angles C4'-P-C4' energy: -16.295
flat angles P-C4'-P energy: -13.585
tors. eta vs tors. theta energy: -13.054
Dist. restrs. and SS energy: 5.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -209.490290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.490290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.929311 (E_RNA)
where:
Base-Base interactions energy: -141.244
where: short stacking energy: -47.762
Base-Backbone interact. energy: -0.066
local terms energy: -78.619730
where:
bonds (distance) C4'-P energy: -21.284
bonds (distance) P-C4' energy: -16.268
flat angles C4'-P-C4' energy: -22.194
flat angles P-C4'-P energy: -7.796
tors. eta vs tors. theta energy: -11.077
Dist. restrs. and SS energy: 10.439 (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: 1
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -341.310497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.310497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.386836 (E_RNA)
where:
Base-Base interactions energy: -244.219
where: short stacking energy: -103.832
Base-Backbone interact. energy: -0.515
local terms energy: -96.653287
where:
bonds (distance) C4'-P energy: -18.975
bonds (distance) P-C4' energy: -20.880
flat angles C4'-P-C4' energy: -19.492
flat angles P-C4'-P energy: -11.954
tors. eta vs tors. theta energy: -25.353
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: 250
Temperature: 0.964286
Total energy: -324.951701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.951701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.082719 (E_RNA)
where:
Base-Base interactions energy: -235.154
where: short stacking energy: -86.588
Base-Backbone interact. energy: 1.177
local terms energy: -91.106035
where:
bonds (distance) C4'-P energy: -18.569
bonds (distance) P-C4' energy: -19.664
flat angles C4'-P-C4' energy: -19.059
flat angles P-C4'-P energy: -14.262
tors. eta vs tors. theta energy: -19.552
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 250
Temperature: 1.028571
Total energy: -317.516603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.516603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.720460 (E_RNA)
where:
Base-Base interactions energy: -221.988
where: short stacking energy: -97.186
Base-Backbone interact. energy: 0.276
local terms energy: -96.008593
where:
bonds (distance) C4'-P energy: -12.268
bonds (distance) P-C4' energy: -20.050
flat angles C4'-P-C4' energy: -21.749
flat angles P-C4'-P energy: -17.992
tors. eta vs tors. theta energy: -23.950
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: 6
=====================================
Write number: 250
Temperature: 1.092857
Total energy: -319.326694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.326694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.576699 (E_RNA)
where:
Base-Base interactions energy: -227.698
where: short stacking energy: -93.122
Base-Backbone interact. energy: -0.387
local terms energy: -91.492031
where:
bonds (distance) C4'-P energy: -17.427
bonds (distance) P-C4' energy: -22.048
flat angles C4'-P-C4' energy: -17.065
flat angles P-C4'-P energy: -11.769
tors. eta vs tors. theta energy: -23.182
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 250
Temperature: 1.157143
Total energy: -282.144377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.144377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.259860 (E_RNA)
where:
Base-Base interactions energy: -192.133
where: short stacking energy: -71.055
Base-Backbone interact. energy: -0.329
local terms energy: -89.798290
where:
bonds (distance) C4'-P energy: -21.360
bonds (distance) P-C4' energy: -20.137
flat angles C4'-P-C4' energy: -16.583
flat angles P-C4'-P energy: -13.476
tors. eta vs tors. theta energy: -18.242
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 250
Temperature: 1.221429
Total energy: -298.310038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.310038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.341182 (E_RNA)
where:
Base-Base interactions energy: -212.499
where: short stacking energy: -79.065
Base-Backbone interact. energy: -0.285
local terms energy: -85.557401
where:
bonds (distance) C4'-P energy: -19.157
bonds (distance) P-C4' energy: -15.104
flat angles C4'-P-C4' energy: -16.751
flat angles P-C4'-P energy: -12.824
tors. eta vs tors. theta energy: -21.722
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: 7, replica: 4
=====================================
Write number: 250
Temperature: 1.285714
Total energy: -206.518175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.518175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.996305 (E_RNA)
where:
Base-Base interactions energy: -155.968
where: short stacking energy: -54.745
Base-Backbone interact. energy: -0.069
local terms energy: -58.959296
where:
bonds (distance) C4'-P energy: -18.630
bonds (distance) P-C4' energy: -15.441
flat angles C4'-P-C4' energy: -8.399
flat angles P-C4'-P energy: -8.148
tors. eta vs tors. theta energy: -8.341
Dist. restrs. and SS energy: 8.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -217.948748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.948748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.583571 (E_RNA)
where:
Base-Base interactions energy: -152.188
where: short stacking energy: -57.313
Base-Backbone interact. energy: 0.158
local terms energy: -66.554328
where:
bonds (distance) C4'-P energy: -13.507
bonds (distance) P-C4' energy: -15.255
flat angles C4'-P-C4' energy: -16.300
flat angles P-C4'-P energy: -9.625
tors. eta vs tors. theta energy: -11.867
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -330.900939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.900939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.938730 (E_RNA)
where:
Base-Base interactions energy: -238.714
where: short stacking energy: -98.527
Base-Backbone interact. energy: 0.789
local terms energy: -93.014409
where:
bonds (distance) C4'-P energy: -15.600
bonds (distance) P-C4' energy: -15.557
flat angles C4'-P-C4' energy: -21.743
flat angles P-C4'-P energy: -13.079
tors. eta vs tors. theta energy: -27.035
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: 251
Temperature: 0.964286
Total energy: -324.179758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.179758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.179758 (E_RNA)
where:
Base-Base interactions energy: -235.301
where: short stacking energy: -87.437
Base-Backbone interact. energy: -0.258
local terms energy: -88.620678
where:
bonds (distance) C4'-P energy: -16.014
bonds (distance) P-C4' energy: -21.645
flat angles C4'-P-C4' energy: -20.419
flat angles P-C4'-P energy: -11.560
tors. eta vs tors. theta energy: -18.984
Dist. restrs. and SS energy: 0.000 (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: 251
Temperature: 1.028571
Total energy: -310.747181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.747181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.829141 (E_RNA)
where:
Base-Base interactions energy: -221.897
where: short stacking energy: -88.491
Base-Backbone interact. energy: -0.405
local terms energy: -88.527420
where:
bonds (distance) C4'-P energy: -14.312
bonds (distance) P-C4' energy: -18.603
flat angles C4'-P-C4' energy: -20.261
flat angles P-C4'-P energy: -16.348
tors. eta vs tors. theta energy: -19.003
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: 6
=====================================
Write number: 251
Temperature: 1.092857
Total energy: -317.482034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.482034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.632225 (E_RNA)
where:
Base-Base interactions energy: -227.653
where: short stacking energy: -94.591
Base-Backbone interact. energy: 0.009
local terms energy: -89.988762
where:
bonds (distance) C4'-P energy: -20.813
bonds (distance) P-C4' energy: -20.854
flat angles C4'-P-C4' energy: -14.230
flat angles P-C4'-P energy: -14.922
tors. eta vs tors. theta energy: -19.170
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 251
Temperature: 1.157143
Total energy: -295.444567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.444567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.691993 (E_RNA)
where:
Base-Base interactions energy: -217.599
where: short stacking energy: -84.437
Base-Backbone interact. energy: -0.367
local terms energy: -77.725270
where:
bonds (distance) C4'-P energy: -14.011
bonds (distance) P-C4' energy: -7.791
flat angles C4'-P-C4' energy: -20.343
flat angles P-C4'-P energy: -12.925
tors. eta vs tors. theta energy: -22.656
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: 251
Temperature: 1.221429
Total energy: -304.548783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.548783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.823408 (E_RNA)
where:
Base-Base interactions energy: -223.926
where: short stacking energy: -86.006
Base-Backbone interact. energy: 0.777
local terms energy: -81.674618
where:
bonds (distance) C4'-P energy: -14.830
bonds (distance) P-C4' energy: -16.049
flat angles C4'-P-C4' energy: -16.956
flat angles P-C4'-P energy: -11.471
tors. eta vs tors. theta energy: -22.368
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 251
Temperature: 1.285714
Total energy: -221.750895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.750895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.559821 (E_RNA)
where:
Base-Base interactions energy: -163.952
where: short stacking energy: -75.735
Base-Backbone interact. energy: -0.793
local terms energy: -61.815530
where:
bonds (distance) C4'-P energy: -12.663
bonds (distance) P-C4' energy: -8.859
flat angles C4'-P-C4' energy: -17.673
flat angles P-C4'-P energy: -5.058
tors. eta vs tors. theta energy: -17.563
Dist. restrs. and SS energy: 4.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -221.525528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.525528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.702557 (E_RNA)
where:
Base-Base interactions energy: -168.820
where: short stacking energy: -70.972
Base-Backbone interact. energy: 0.829
local terms energy: -54.711606
where:
bonds (distance) C4'-P energy: -16.653
bonds (distance) P-C4' energy: -12.291
flat angles C4'-P-C4' energy: -10.803
flat angles P-C4'-P energy: -4.090
tors. eta vs tors. theta energy: -10.875
Dist. restrs. and SS energy: 1.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -335.170845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.170845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.323409 (E_RNA)
where:
Base-Base interactions energy: -247.312
where: short stacking energy: -89.058
Base-Backbone interact. energy: -0.615
local terms energy: -87.396801
where:
bonds (distance) C4'-P energy: -17.104
bonds (distance) P-C4' energy: -18.551
flat angles C4'-P-C4' energy: -21.910
flat angles P-C4'-P energy: -9.309
tors. eta vs tors. theta energy: -20.522
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: 1
=====================================
Write number: 252
Temperature: 0.964286
Total energy: -330.003333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.003333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.253603 (E_RNA)
where:
Base-Base interactions energy: -236.231
where: short stacking energy: -97.951
Base-Backbone interact. energy: -0.661
local terms energy: -93.361542
where:
bonds (distance) C4'-P energy: -20.093
bonds (distance) P-C4' energy: -20.306
flat angles C4'-P-C4' energy: -15.985
flat angles P-C4'-P energy: -11.466
tors. eta vs tors. theta energy: -25.512
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: 3, replica: 6
=====================================
Write number: 252
Temperature: 1.028571
Total energy: -318.055602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.055602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.123401 (E_RNA)
where:
Base-Base interactions energy: -229.049
where: short stacking energy: -94.494
Base-Backbone interact. energy: -1.088
local terms energy: -87.986475
where:
bonds (distance) C4'-P energy: -17.988
bonds (distance) P-C4' energy: -21.761
flat angles C4'-P-C4' energy: -16.461
flat angles P-C4'-P energy: -12.992
tors. eta vs tors. theta energy: -18.784
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: 252
Temperature: 1.092857
Total energy: -295.595039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.595039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.698054 (E_RNA)
where:
Base-Base interactions energy: -208.548
where: short stacking energy: -81.387
Base-Backbone interact. energy: -0.381
local terms energy: -86.768793
where:
bonds (distance) C4'-P energy: -10.687
bonds (distance) P-C4' energy: -21.929
flat angles C4'-P-C4' energy: -17.428
flat angles P-C4'-P energy: -16.667
tors. eta vs tors. theta energy: -20.057
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: 5
=====================================
Write number: 252
Temperature: 1.157143
Total energy: -314.428223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.428223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.538703 (E_RNA)
where:
Base-Base interactions energy: -221.915
where: short stacking energy: -85.854
Base-Backbone interact. energy: -0.508
local terms energy: -92.115917
where:
bonds (distance) C4'-P energy: -17.074
bonds (distance) P-C4' energy: -20.622
flat angles C4'-P-C4' energy: -18.128
flat angles P-C4'-P energy: -12.362
tors. eta vs tors. theta energy: -23.929
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: 6, replica: 2
=====================================
Write number: 252
Temperature: 1.221429
Total energy: -297.022272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.022272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.218139 (E_RNA)
where:
Base-Base interactions energy: -204.709
where: short stacking energy: -77.155
Base-Backbone interact. energy: 0.555
local terms energy: -93.064225
where:
bonds (distance) C4'-P energy: -13.395
bonds (distance) P-C4' energy: -22.461
flat angles C4'-P-C4' energy: -18.698
flat angles P-C4'-P energy: -15.215
tors. eta vs tors. theta energy: -23.295
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: 7
=====================================
Write number: 252
Temperature: 1.285714
Total energy: -239.345192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.345192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.574934 (E_RNA)
where:
Base-Base interactions energy: -169.869
where: short stacking energy: -64.051
Base-Backbone interact. energy: -0.265
local terms energy: -70.441116
where:
bonds (distance) C4'-P energy: -16.262
bonds (distance) P-C4' energy: -10.300
flat angles C4'-P-C4' energy: -19.459
flat angles P-C4'-P energy: -10.162
tors. eta vs tors. theta energy: -14.258
Dist. restrs. and SS energy: 1.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -226.401448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.401448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.571437 (E_RNA)
where:
Base-Base interactions energy: -166.863
where: short stacking energy: -71.346
Base-Backbone interact. energy: 0.282
local terms energy: -65.990601
where:
bonds (distance) C4'-P energy: -12.290
bonds (distance) P-C4' energy: -17.791
flat angles C4'-P-C4' energy: -9.720
flat angles P-C4'-P energy: -12.274
tors. eta vs tors. theta energy: -13.916
Dist. restrs. and SS energy: 6.170 (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: 8
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -337.002457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.002457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.057409 (E_RNA)
where:
Base-Base interactions energy: -242.213
where: short stacking energy: -90.702
Base-Backbone interact. energy: -1.330
local terms energy: -93.514218
where:
bonds (distance) C4'-P energy: -21.194
bonds (distance) P-C4' energy: -17.054
flat angles C4'-P-C4' energy: -20.277
flat angles P-C4'-P energy: -13.334
tors. eta vs tors. theta energy: -21.656
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: 253
Temperature: 0.964286
Total energy: -324.254312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.254312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.331411 (E_RNA)
where:
Base-Base interactions energy: -239.118
where: short stacking energy: -92.529
Base-Backbone interact. energy: -0.475
local terms energy: -84.738130
where:
bonds (distance) C4'-P energy: -14.900
bonds (distance) P-C4' energy: -16.820
flat angles C4'-P-C4' energy: -12.921
flat angles P-C4'-P energy: -14.409
tors. eta vs tors. theta energy: -25.688
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: 253
Temperature: 1.028571
Total energy: -308.483089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.483089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.680918 (E_RNA)
where:
Base-Base interactions energy: -226.570
where: short stacking energy: -91.572
Base-Backbone interact. energy: -0.309
local terms energy: -81.801436
where:
bonds (distance) C4'-P energy: -13.008
bonds (distance) P-C4' energy: -20.418
flat angles C4'-P-C4' energy: -17.518
flat angles P-C4'-P energy: -9.435
tors. eta vs tors. theta energy: -21.422
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: 5
=====================================
Write number: 253
Temperature: 1.092857
Total energy: -306.466685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.466685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.626645 (E_RNA)
where:
Base-Base interactions energy: -216.564
where: short stacking energy: -85.037
Base-Backbone interact. energy: -1.094
local terms energy: -88.968503
where:
bonds (distance) C4'-P energy: -14.205
bonds (distance) P-C4' energy: -18.956
flat angles C4'-P-C4' energy: -20.741
flat angles P-C4'-P energy: -13.661
tors. eta vs tors. theta energy: -21.406
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: 3
=====================================
Write number: 253
Temperature: 1.157143
Total energy: -276.427854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.427854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.603755 (E_RNA)
where:
Base-Base interactions energy: -198.724
where: short stacking energy: -78.402
Base-Backbone interact. energy: -0.316
local terms energy: -77.563675
where:
bonds (distance) C4'-P energy: -19.260
bonds (distance) P-C4' energy: -16.684
flat angles C4'-P-C4' energy: -14.337
flat angles P-C4'-P energy: -10.309
tors. eta vs tors. theta energy: -16.973
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 253
Temperature: 1.221429
Total energy: -290.212212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.212212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.619254 (E_RNA)
where:
Base-Base interactions energy: -205.501
where: short stacking energy: -85.148
Base-Backbone interact. energy: -0.291
local terms energy: -84.826748
where:
bonds (distance) C4'-P energy: -10.551
bonds (distance) P-C4' energy: -13.902
flat angles C4'-P-C4' energy: -19.979
flat angles P-C4'-P energy: -15.040
tors. eta vs tors. theta energy: -25.354
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: 7, replica: 7
=====================================
Write number: 253
Temperature: 1.285714
Total energy: -248.414171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.414171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.580131 (E_RNA)
where:
Base-Base interactions energy: -182.776
where: short stacking energy: -80.131
Base-Backbone interact. energy: -1.298
local terms energy: -64.506358
where:
bonds (distance) C4'-P energy: -12.652
bonds (distance) P-C4' energy: -9.742
flat angles C4'-P-C4' energy: -13.883
flat angles P-C4'-P energy: -11.132
tors. eta vs tors. theta energy: -17.097
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: 4
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -209.188072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.188072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.362532 (E_RNA)
where:
Base-Base interactions energy: -144.325
where: short stacking energy: -56.400
Base-Backbone interact. energy: -0.596
local terms energy: -69.441559
where:
bonds (distance) C4'-P energy: -14.615
bonds (distance) P-C4' energy: -19.290
flat angles C4'-P-C4' energy: -11.022
flat angles P-C4'-P energy: -14.322
tors. eta vs tors. theta energy: -10.192
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: 1, replica: 8
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -343.744193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.744193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.845302 (E_RNA)
where:
Base-Base interactions energy: -241.622
where: short stacking energy: -97.286
Base-Backbone interact. energy: 0.812
local terms energy: -103.035536
where:
bonds (distance) C4'-P energy: -18.735
bonds (distance) P-C4' energy: -22.089
flat angles C4'-P-C4' energy: -21.741
flat angles P-C4'-P energy: -16.331
tors. eta vs tors. theta energy: -24.140
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 254
Temperature: 0.964286
Total energy: -328.695716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.695716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.850500 (E_RNA)
where:
Base-Base interactions energy: -230.785
where: short stacking energy: -96.106
Base-Backbone interact. energy: -0.690
local terms energy: -97.375503
where:
bonds (distance) C4'-P energy: -21.118
bonds (distance) P-C4' energy: -18.969
flat angles C4'-P-C4' energy: -16.756
flat angles P-C4'-P energy: -16.702
tors. eta vs tors. theta energy: -23.830
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 254
Temperature: 1.028571
Total energy: -326.531029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.531029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.649473 (E_RNA)
where:
Base-Base interactions energy: -234.133
where: short stacking energy: -95.189
Base-Backbone interact. energy: -0.322
local terms energy: -92.194245
where:
bonds (distance) C4'-P energy: -20.068
bonds (distance) P-C4' energy: -19.226
flat angles C4'-P-C4' energy: -18.477
flat angles P-C4'-P energy: -12.538
tors. eta vs tors. theta energy: -21.885
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 254
Temperature: 1.092857
Total energy: -318.875879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.875879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.183665 (E_RNA)
where:
Base-Base interactions energy: -226.774
where: short stacking energy: -88.576
Base-Backbone interact. energy: -0.698
local terms energy: -91.712118
where:
bonds (distance) C4'-P energy: -11.508
bonds (distance) P-C4' energy: -19.520
flat angles C4'-P-C4' energy: -22.301
flat angles P-C4'-P energy: -16.920
tors. eta vs tors. theta energy: -21.463
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 254
Temperature: 1.157143
Total energy: -289.029420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.029420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.214835 (E_RNA)
where:
Base-Base interactions energy: -211.453
where: short stacking energy: -76.794
Base-Backbone interact. energy: 0.882
local terms energy: -78.643397
where:
bonds (distance) C4'-P energy: -13.833
bonds (distance) P-C4' energy: -14.796
flat angles C4'-P-C4' energy: -17.586
flat angles P-C4'-P energy: -13.683
tors. eta vs tors. theta energy: -18.747
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 254
Temperature: 1.221429
Total energy: -278.031812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.031812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.039268 (E_RNA)
where:
Base-Base interactions energy: -201.157
where: short stacking energy: -76.639
Base-Backbone interact. energy: 0.288
local terms energy: -77.170206
where:
bonds (distance) C4'-P energy: -8.686
bonds (distance) P-C4' energy: -19.744
flat angles C4'-P-C4' energy: -20.406
flat angles P-C4'-P energy: -12.338
tors. eta vs tors. theta energy: -15.996
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 254
Temperature: 1.285714
Total energy: -269.208598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.208598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.342230 (E_RNA)
where:
Base-Base interactions energy: -187.452
where: short stacking energy: -73.436
Base-Backbone interact. energy: 1.735
local terms energy: -83.625326
where:
bonds (distance) C4'-P energy: -19.501
bonds (distance) P-C4' energy: -15.386
flat angles C4'-P-C4' energy: -21.651
flat angles P-C4'-P energy: -12.672
tors. eta vs tors. theta energy: -14.416
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: 4
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -198.665008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.665008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.704986 (E_RNA)
where:
Base-Base interactions energy: -144.584
where: short stacking energy: -60.079
Base-Backbone interact. energy: -0.448
local terms energy: -61.672340
where:
bonds (distance) C4'-P energy: -14.127
bonds (distance) P-C4' energy: -17.209
flat angles C4'-P-C4' energy: -13.163
flat angles P-C4'-P energy: -4.081
tors. eta vs tors. theta energy: -13.093
Dist. restrs. and SS energy: 8.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -347.267022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.267022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.267022 (E_RNA)
where:
Base-Base interactions energy: -252.670
where: short stacking energy: -96.474
Base-Backbone interact. energy: -1.583
local terms energy: -93.013194
where:
bonds (distance) C4'-P energy: -13.977
bonds (distance) P-C4' energy: -19.519
flat angles C4'-P-C4' energy: -19.677
flat angles P-C4'-P energy: -15.041
tors. eta vs tors. theta energy: -24.799
Dist. restrs. and SS energy: 0.000 (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: 255
Temperature: 0.964286
Total energy: -326.460801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.460801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.537501 (E_RNA)
where:
Base-Base interactions energy: -233.337
where: short stacking energy: -82.895
Base-Backbone interact. energy: -0.720
local terms energy: -92.480724
where:
bonds (distance) C4'-P energy: -17.953
bonds (distance) P-C4' energy: -17.735
flat angles C4'-P-C4' energy: -17.936
flat angles P-C4'-P energy: -14.539
tors. eta vs tors. theta energy: -24.318
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: 255
Temperature: 1.028571
Total energy: -307.089204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.089204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.213027 (E_RNA)
where:
Base-Base interactions energy: -222.235
where: short stacking energy: -90.858
Base-Backbone interact. energy: -1.081
local terms energy: -83.897114
where:
bonds (distance) C4'-P energy: -13.387
bonds (distance) P-C4' energy: -15.266
flat angles C4'-P-C4' energy: -15.751
flat angles P-C4'-P energy: -15.460
tors. eta vs tors. theta energy: -24.033
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: 2
=====================================
Write number: 255
Temperature: 1.092857
Total energy: -295.326047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.326047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.066757 (E_RNA)
where:
Base-Base interactions energy: -215.262
where: short stacking energy: -78.457
Base-Backbone interact. energy: -0.882
local terms energy: -79.922517
where:
bonds (distance) C4'-P energy: -15.461
bonds (distance) P-C4' energy: -16.184
flat angles C4'-P-C4' energy: -16.990
flat angles P-C4'-P energy: -12.286
tors. eta vs tors. theta energy: -19.002
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 255
Temperature: 1.157143
Total energy: -323.188197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.188197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.312222 (E_RNA)
where:
Base-Base interactions energy: -232.242
where: short stacking energy: -93.421
Base-Backbone interact. energy: -0.809
local terms energy: -90.260810
where:
bonds (distance) C4'-P energy: -17.268
bonds (distance) P-C4' energy: -18.717
flat angles C4'-P-C4' energy: -20.336
flat angles P-C4'-P energy: -13.152
tors. eta vs tors. theta energy: -20.788
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: 255
Temperature: 1.221429
Total energy: -292.813822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.813822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.814674 (E_RNA)
where:
Base-Base interactions energy: -214.194
where: short stacking energy: -78.471
Base-Backbone interact. energy: -0.211
local terms energy: -78.408853
where:
bonds (distance) C4'-P energy: -19.931
bonds (distance) P-C4' energy: -11.000
flat angles C4'-P-C4' energy: -17.760
flat angles P-C4'-P energy: -11.602
tors. eta vs tors. theta energy: -18.117
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: 7, replica: 7
=====================================
Write number: 255
Temperature: 1.285714
Total energy: -241.733894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.733894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.097568 (E_RNA)
where:
Base-Base interactions energy: -170.689
where: short stacking energy: -67.576
Base-Backbone interact. energy: -0.461
local terms energy: -71.947681
where:
bonds (distance) C4'-P energy: -7.938
bonds (distance) P-C4' energy: -19.351
flat angles C4'-P-C4' energy: -17.420
flat angles P-C4'-P energy: -11.317
tors. eta vs tors. theta energy: -15.922
Dist. restrs. and SS energy: 1.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -180.429043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.429043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.719700 (E_RNA)
where:
Base-Base interactions energy: -120.343
where: short stacking energy: -44.635
Base-Backbone interact. energy: -0.554
local terms energy: -63.822605
where:
bonds (distance) C4'-P energy: -12.122
bonds (distance) P-C4' energy: -23.473
flat angles C4'-P-C4' energy: -9.371
flat angles P-C4'-P energy: -10.169
tors. eta vs tors. theta energy: -8.687
Dist. restrs. and SS energy: 4.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -327.221942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.221942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.267961 (E_RNA)
where:
Base-Base interactions energy: -234.292
where: short stacking energy: -90.908
Base-Backbone interact. energy: 0.498
local terms energy: -93.474418
where:
bonds (distance) C4'-P energy: -17.518
bonds (distance) P-C4' energy: -19.826
flat angles C4'-P-C4' energy: -20.204
flat angles P-C4'-P energy: -11.271
tors. eta vs tors. theta energy: -24.656
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: 1
=====================================
Write number: 256
Temperature: 0.964286
Total energy: -324.386795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.386795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.507714 (E_RNA)
where:
Base-Base interactions energy: -233.834
where: short stacking energy: -88.151
Base-Backbone interact. energy: -0.946
local terms energy: -89.727764
where:
bonds (distance) C4'-P energy: -20.720
bonds (distance) P-C4' energy: -21.670
flat angles C4'-P-C4' energy: -19.806
flat angles P-C4'-P energy: -8.805
tors. eta vs tors. theta energy: -18.727
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: 256
Temperature: 1.028571
Total energy: -298.703027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.703027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.099704 (E_RNA)
where:
Base-Base interactions energy: -215.902
where: short stacking energy: -77.456
Base-Backbone interact. energy: -1.011
local terms energy: -82.186773
where:
bonds (distance) C4'-P energy: -18.085
bonds (distance) P-C4' energy: -15.213
flat angles C4'-P-C4' energy: -18.750
flat angles P-C4'-P energy: -9.043
tors. eta vs tors. theta energy: -21.097
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: 4, replica: 6
=====================================
Write number: 256
Temperature: 1.092857
Total energy: -290.487493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.487493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.504110 (E_RNA)
where:
Base-Base interactions energy: -220.705
where: short stacking energy: -84.795
Base-Backbone interact. energy: 1.630
local terms energy: -71.428871
where:
bonds (distance) C4'-P energy: -15.942
bonds (distance) P-C4' energy: -14.595
flat angles C4'-P-C4' energy: -9.897
flat angles P-C4'-P energy: -10.501
tors. eta vs tors. theta energy: -20.494
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: 5
=====================================
Write number: 256
Temperature: 1.157143
Total energy: -303.036834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.036834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.165061 (E_RNA)
where:
Base-Base interactions energy: -212.450
where: short stacking energy: -85.568
Base-Backbone interact. energy: -0.238
local terms energy: -90.477080
where:
bonds (distance) C4'-P energy: -18.134
bonds (distance) P-C4' energy: -18.564
flat angles C4'-P-C4' energy: -20.015
flat angles P-C4'-P energy: -10.561
tors. eta vs tors. theta energy: -23.203
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: 3
=====================================
Write number: 256
Temperature: 1.221429
Total energy: -297.959028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.959028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.283799 (E_RNA)
where:
Base-Base interactions energy: -215.779
where: short stacking energy: -81.411
Base-Backbone interact. energy: -0.595
local terms energy: -81.909670
where:
bonds (distance) C4'-P energy: -16.983
bonds (distance) P-C4' energy: -12.485
flat angles C4'-P-C4' energy: -18.363
flat angles P-C4'-P energy: -14.703
tors. eta vs tors. theta energy: -19.375
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: 7, replica: 7
=====================================
Write number: 256
Temperature: 1.285714
Total energy: -246.683153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.683153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.311696 (E_RNA)
where:
Base-Base interactions energy: -178.010
where: short stacking energy: -68.010
Base-Backbone interact. energy: -1.132
local terms energy: -74.169970
where:
bonds (distance) C4'-P energy: -16.563
bonds (distance) P-C4' energy: -16.473
flat angles C4'-P-C4' energy: -18.356
flat angles P-C4'-P energy: -12.762
tors. eta vs tors. theta energy: -10.016
Dist. restrs. and SS energy: 6.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -177.785198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.785198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.069298 (E_RNA)
where:
Base-Base interactions energy: -119.768
where: short stacking energy: -37.861
Base-Backbone interact. energy: -0.246
local terms energy: -61.055083
where:
bonds (distance) C4'-P energy: -18.880
bonds (distance) P-C4' energy: -10.744
flat angles C4'-P-C4' energy: -16.147
flat angles P-C4'-P energy: -8.691
tors. eta vs tors. theta energy: -6.593
Dist. restrs. and SS energy: 3.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -343.799022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.799022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.002144 (E_RNA)
where:
Base-Base interactions energy: -251.260
where: short stacking energy: -103.896
Base-Backbone interact. energy: -0.387
local terms energy: -92.354788
where:
bonds (distance) C4'-P energy: -19.376
bonds (distance) P-C4' energy: -15.835
flat angles C4'-P-C4' energy: -22.447
flat angles P-C4'-P energy: -10.234
tors. eta vs tors. theta energy: -24.463
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: 1
=====================================
Write number: 257
Temperature: 0.964286
Total energy: -331.659098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.659098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.776146 (E_RNA)
where:
Base-Base interactions energy: -235.356
where: short stacking energy: -98.212
Base-Backbone interact. energy: 0.524
local terms energy: -96.944224
where:
bonds (distance) C4'-P energy: -17.579
bonds (distance) P-C4' energy: -18.260
flat angles C4'-P-C4' energy: -24.047
flat angles P-C4'-P energy: -13.862
tors. eta vs tors. theta energy: -23.196
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: 2
=====================================
Write number: 257
Temperature: 1.028571
Total energy: -296.938872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.938872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.986531 (E_RNA)
where:
Base-Base interactions energy: -216.162
where: short stacking energy: -74.688
Base-Backbone interact. energy: -1.756
local terms energy: -79.068097
where:
bonds (distance) C4'-P energy: -15.385
bonds (distance) P-C4' energy: -21.428
flat angles C4'-P-C4' energy: -16.597
flat angles P-C4'-P energy: -10.460
tors. eta vs tors. theta energy: -15.199
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: 5
=====================================
Write number: 257
Temperature: 1.092857
Total energy: -291.118087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.118087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.134876 (E_RNA)
where:
Base-Base interactions energy: -214.118
where: short stacking energy: -79.384
Base-Backbone interact. energy: -0.177
local terms energy: -76.839237
where:
bonds (distance) C4'-P energy: -12.827
bonds (distance) P-C4' energy: -15.802
flat angles C4'-P-C4' energy: -18.034
flat angles P-C4'-P energy: -11.016
tors. eta vs tors. theta energy: -19.160
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 257
Temperature: 1.157143
Total energy: -297.483042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.483042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.703630 (E_RNA)
where:
Base-Base interactions energy: -222.316
where: short stacking energy: -89.754
Base-Backbone interact. energy: 2.664
local terms energy: -78.052047
where:
bonds (distance) C4'-P energy: -11.816
bonds (distance) P-C4' energy: -12.429
flat angles C4'-P-C4' energy: -19.145
flat angles P-C4'-P energy: -12.338
tors. eta vs tors. theta energy: -22.324
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: 3
=====================================
Write number: 257
Temperature: 1.221429
Total energy: -295.172647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.172647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.578471 (E_RNA)
where:
Base-Base interactions energy: -221.518
where: short stacking energy: -89.700
Base-Backbone interact. energy: -0.508
local terms energy: -73.552175
where:
bonds (distance) C4'-P energy: -10.112
bonds (distance) P-C4' energy: -16.894
flat angles C4'-P-C4' energy: -17.842
flat angles P-C4'-P energy: -5.320
tors. eta vs tors. theta energy: -23.384
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 257
Temperature: 1.285714
Total energy: -243.598190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.598190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.977128 (E_RNA)
where:
Base-Base interactions energy: -169.762
where: short stacking energy: -65.951
Base-Backbone interact. energy: -0.449
local terms energy: -78.765237
where:
bonds (distance) C4'-P energy: -14.938
bonds (distance) P-C4' energy: -20.762
flat angles C4'-P-C4' energy: -21.788
flat angles P-C4'-P energy: -9.597
tors. eta vs tors. theta energy: -11.681
Dist. restrs. and SS energy: 5.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -198.508149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.508149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.121942 (E_RNA)
where:
Base-Base interactions energy: -124.026
where: short stacking energy: -48.344
Base-Backbone interact. energy: -0.610
local terms energy: -75.486009
where:
bonds (distance) C4'-P energy: -12.279
bonds (distance) P-C4' energy: -18.695
flat angles C4'-P-C4' energy: -16.761
flat angles P-C4'-P energy: -14.313
tors. eta vs tors. theta energy: -13.438
Dist. restrs. and SS energy: 1.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -343.955331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.955331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.955331 (E_RNA)
where:
Base-Base interactions energy: -248.430
where: short stacking energy: -101.776
Base-Backbone interact. energy: 0.222
local terms energy: -95.746739
where:
bonds (distance) C4'-P energy: -19.893
bonds (distance) P-C4' energy: -21.369
flat angles C4'-P-C4' energy: -17.786
flat angles P-C4'-P energy: -12.261
tors. eta vs tors. theta energy: -24.437
Dist. restrs. and SS energy: 0.000 (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: 258
Temperature: 0.964286
Total energy: -331.324634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.324634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.495683 (E_RNA)
where:
Base-Base interactions energy: -239.868
where: short stacking energy: -100.458
Base-Backbone interact. energy: -0.638
local terms energy: -90.989591
where:
bonds (distance) C4'-P energy: -10.981
bonds (distance) P-C4' energy: -22.491
flat angles C4'-P-C4' energy: -17.805
flat angles P-C4'-P energy: -16.125
tors. eta vs tors. theta energy: -23.587
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: 5
=====================================
Write number: 258
Temperature: 1.028571
Total energy: -314.681140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.681140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.829305 (E_RNA)
where:
Base-Base interactions energy: -223.192
where: short stacking energy: -81.797
Base-Backbone interact. energy: -0.303
local terms energy: -91.334402
where:
bonds (distance) C4'-P energy: -21.938
bonds (distance) P-C4' energy: -17.687
flat angles C4'-P-C4' energy: -16.968
flat angles P-C4'-P energy: -16.187
tors. eta vs tors. theta energy: -18.554
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 258
Temperature: 1.092857
Total energy: -302.441778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.441778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.498613 (E_RNA)
where:
Base-Base interactions energy: -217.438
where: short stacking energy: -78.280
Base-Backbone interact. energy: -0.127
local terms energy: -84.932879
where:
bonds (distance) C4'-P energy: -15.058
bonds (distance) P-C4' energy: -16.829
flat angles C4'-P-C4' energy: -18.659
flat angles P-C4'-P energy: -16.108
tors. eta vs tors. theta energy: -18.278
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 258
Temperature: 1.157143
Total energy: -303.028537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.028537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.098833 (E_RNA)
where:
Base-Base interactions energy: -213.683
where: short stacking energy: -79.423
Base-Backbone interact. energy: -0.882
local terms energy: -88.533917
where:
bonds (distance) C4'-P energy: -14.167
bonds (distance) P-C4' energy: -18.962
flat angles C4'-P-C4' energy: -21.490
flat angles P-C4'-P energy: -15.806
tors. eta vs tors. theta energy: -18.110
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: 6
=====================================
Write number: 258
Temperature: 1.221429
Total energy: -292.780126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.780126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.868696 (E_RNA)
where:
Base-Base interactions energy: -210.523
where: short stacking energy: -85.327
Base-Backbone interact. energy: 1.544
local terms energy: -83.889667
where:
bonds (distance) C4'-P energy: -15.032
bonds (distance) P-C4' energy: -16.652
flat angles C4'-P-C4' energy: -18.557
flat angles P-C4'-P energy: -14.514
tors. eta vs tors. theta energy: -19.134
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: 7
=====================================
Write number: 258
Temperature: 1.285714
Total energy: -216.908249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.908249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.554974 (E_RNA)
where:
Base-Base interactions energy: -157.813
where: short stacking energy: -62.910
Base-Backbone interact. energy: -0.952
local terms energy: -63.790614
where:
bonds (distance) C4'-P energy: -9.796
bonds (distance) P-C4' energy: -18.949
flat angles C4'-P-C4' energy: -15.329
flat angles P-C4'-P energy: -12.033
tors. eta vs tors. theta energy: -7.684
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: 4
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -197.351484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.351484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.524196 (E_RNA)
where:
Base-Base interactions energy: -135.840
where: short stacking energy: -55.945
Base-Backbone interact. energy: 0.823
local terms energy: -64.506884
where:
bonds (distance) C4'-P energy: -12.395
bonds (distance) P-C4' energy: -15.018
flat angles C4'-P-C4' energy: -13.326
flat angles P-C4'-P energy: -9.645
tors. eta vs tors. theta energy: -14.122
Dist. restrs. and SS energy: 2.173 (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: 8
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -339.598749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.598749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.664625 (E_RNA)
where:
Base-Base interactions energy: -245.686
where: short stacking energy: -96.248
Base-Backbone interact. energy: -0.055
local terms energy: -93.923074
where:
bonds (distance) C4'-P energy: -17.338
bonds (distance) P-C4' energy: -19.057
flat angles C4'-P-C4' energy: -19.225
flat angles P-C4'-P energy: -16.286
tors. eta vs tors. theta energy: -22.017
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: 1
=====================================
Write number: 259
Temperature: 0.964286
Total energy: -337.256095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.256095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.256095 (E_RNA)
where:
Base-Base interactions energy: -244.062
where: short stacking energy: -94.549
Base-Backbone interact. energy: 0.088
local terms energy: -93.282294
where:
bonds (distance) C4'-P energy: -13.672
bonds (distance) P-C4' energy: -23.304
flat angles C4'-P-C4' energy: -18.332
flat angles P-C4'-P energy: -14.626
tors. eta vs tors. theta energy: -23.349
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 259
Temperature: 1.028571
Total energy: -305.344373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.344373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.515293 (E_RNA)
where:
Base-Base interactions energy: -221.282
where: short stacking energy: -75.891
Base-Backbone interact. energy: -1.322
local terms energy: -82.911878
where:
bonds (distance) C4'-P energy: -9.660
bonds (distance) P-C4' energy: -20.675
flat angles C4'-P-C4' energy: -20.686
flat angles P-C4'-P energy: -14.526
tors. eta vs tors. theta energy: -17.365
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: 3
=====================================
Write number: 259
Temperature: 1.092857
Total energy: -306.869662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.869662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.960649 (E_RNA)
where:
Base-Base interactions energy: -214.779
where: short stacking energy: -87.481
Base-Backbone interact. energy: -0.664
local terms energy: -91.517720
where:
bonds (distance) C4'-P energy: -16.499
bonds (distance) P-C4' energy: -15.643
flat angles C4'-P-C4' energy: -21.599
flat angles P-C4'-P energy: -16.579
tors. eta vs tors. theta energy: -21.198
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: 259
Temperature: 1.157143
Total energy: -298.745770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.745770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.817697 (E_RNA)
where:
Base-Base interactions energy: -217.599
where: short stacking energy: -72.336
Base-Backbone interact. energy: -0.801
local terms energy: -80.417875
where:
bonds (distance) C4'-P energy: -18.900
bonds (distance) P-C4' energy: -14.692
flat angles C4'-P-C4' energy: -18.943
flat angles P-C4'-P energy: -11.157
tors. eta vs tors. theta energy: -16.727
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 259
Temperature: 1.221429
Total energy: -279.991789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.991789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.182950 (E_RNA)
where:
Base-Base interactions energy: -207.675
where: short stacking energy: -79.764
Base-Backbone interact. energy: -0.747
local terms energy: -71.760895
where:
bonds (distance) C4'-P energy: -15.682
bonds (distance) P-C4' energy: -16.634
flat angles C4'-P-C4' energy: -14.769
flat angles P-C4'-P energy: -9.704
tors. eta vs tors. theta energy: -14.972
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: 7
=====================================
Write number: 259
Temperature: 1.285714
Total energy: -238.342969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.342969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.559025 (E_RNA)
where:
Base-Base interactions energy: -162.603
where: short stacking energy: -68.690
Base-Backbone interact. energy: -0.657
local terms energy: -79.298980
where:
bonds (distance) C4'-P energy: -18.358
bonds (distance) P-C4' energy: -16.012
flat angles C4'-P-C4' energy: -18.842
flat angles P-C4'-P energy: -11.998
tors. eta vs tors. theta energy: -14.089
Dist. restrs. and SS energy: 4.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -189.880900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.880900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.577689 (E_RNA)
where:
Base-Base interactions energy: -129.792
where: short stacking energy: -57.108
Base-Backbone interact. energy: 0.413
local terms energy: -70.198657
where:
bonds (distance) C4'-P energy: -15.561
bonds (distance) P-C4' energy: -21.810
flat angles C4'-P-C4' energy: -14.017
flat angles P-C4'-P energy: -6.394
tors. eta vs tors. theta energy: -12.417
Dist. restrs. and SS energy: 9.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -354.175519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.175519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.210188 (E_RNA)
where:
Base-Base interactions energy: -250.312
where: short stacking energy: -101.267
Base-Backbone interact. energy: -0.224
local terms energy: -103.674897
where:
bonds (distance) C4'-P energy: -21.457
bonds (distance) P-C4' energy: -18.195
flat angles C4'-P-C4' energy: -21.120
flat angles P-C4'-P energy: -16.794
tors. eta vs tors. theta energy: -26.109
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 260
Temperature: 0.964286
Total energy: -347.684106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.684106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.701407 (E_RNA)
where:
Base-Base interactions energy: -256.509
where: short stacking energy: -99.119
Base-Backbone interact. energy: -0.685
local terms energy: -90.507782
where:
bonds (distance) C4'-P energy: -16.886
bonds (distance) P-C4' energy: -17.199
flat angles C4'-P-C4' energy: -20.539
flat angles P-C4'-P energy: -12.751
tors. eta vs tors. theta energy: -23.132
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: 3
=====================================
Write number: 260
Temperature: 1.028571
Total energy: -323.059909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.059909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.210438 (E_RNA)
where:
Base-Base interactions energy: -233.968
where: short stacking energy: -98.811
Base-Backbone interact. energy: -0.414
local terms energy: -88.828739
where:
bonds (distance) C4'-P energy: -12.710
bonds (distance) P-C4' energy: -15.809
flat angles C4'-P-C4' energy: -21.727
flat angles P-C4'-P energy: -14.151
tors. eta vs tors. theta energy: -24.432
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 260
Temperature: 1.092857
Total energy: -317.938810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.938810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.160966 (E_RNA)
where:
Base-Base interactions energy: -227.257
where: short stacking energy: -86.422
Base-Backbone interact. energy: 0.133
local terms energy: -91.037146
where:
bonds (distance) C4'-P energy: -19.930
bonds (distance) P-C4' energy: -20.155
flat angles C4'-P-C4' energy: -18.960
flat angles P-C4'-P energy: -10.712
tors. eta vs tors. theta energy: -21.280
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 260
Temperature: 1.157143
Total energy: -297.779997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.779997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.959716 (E_RNA)
where:
Base-Base interactions energy: -213.439
where: short stacking energy: -82.450
Base-Backbone interact. energy: -0.501
local terms energy: -84.020199
where:
bonds (distance) C4'-P energy: -19.401
bonds (distance) P-C4' energy: -18.434
flat angles C4'-P-C4' energy: -14.858
flat angles P-C4'-P energy: -8.233
tors. eta vs tors. theta energy: -23.094
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 260
Temperature: 1.221429
Total energy: -291.066143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.066143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.176320 (E_RNA)
where:
Base-Base interactions energy: -217.774
where: short stacking energy: -86.374
Base-Backbone interact. energy: -0.109
local terms energy: -73.293267
where:
bonds (distance) C4'-P energy: -10.221
bonds (distance) P-C4' energy: -15.397
flat angles C4'-P-C4' energy: -15.953
flat angles P-C4'-P energy: -11.213
tors. eta vs tors. theta energy: -20.509
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 260
Temperature: 1.285714
Total energy: -249.559711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.559711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.469056 (E_RNA)
where:
Base-Base interactions energy: -186.343
where: short stacking energy: -73.056
Base-Backbone interact. energy: 4.498
local terms energy: -70.623982
where:
bonds (distance) C4'-P energy: -9.003
bonds (distance) P-C4' energy: -21.901
flat angles C4'-P-C4' energy: -16.462
flat angles P-C4'-P energy: -9.157
tors. eta vs tors. theta energy: -14.101
Dist. restrs. and SS energy: 2.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -207.328156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.328156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.788367 (E_RNA)
where:
Base-Base interactions energy: -144.520
where: short stacking energy: -61.920
Base-Backbone interact. energy: -0.454
local terms energy: -66.814345
where:
bonds (distance) C4'-P energy: -15.233
bonds (distance) P-C4' energy: -15.958
flat angles C4'-P-C4' energy: -14.980
flat angles P-C4'-P energy: -8.854
tors. eta vs tors. theta energy: -11.790
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: 1
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -336.950655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.950655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.962038 (E_RNA)
where:
Base-Base interactions energy: -239.649
where: short stacking energy: -104.535
Base-Backbone interact. energy: -0.604
local terms energy: -96.709669
where:
bonds (distance) C4'-P energy: -11.722
bonds (distance) P-C4' energy: -23.233
flat angles C4'-P-C4' energy: -20.272
flat angles P-C4'-P energy: -13.068
tors. eta vs tors. theta energy: -28.414
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 261
Temperature: 0.964286
Total energy: -338.102971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.102971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.242121 (E_RNA)
where:
Base-Base interactions energy: -245.818
where: short stacking energy: -92.937
Base-Backbone interact. energy: -0.161
local terms energy: -92.262462
where:
bonds (distance) C4'-P energy: -17.033
bonds (distance) P-C4' energy: -19.928
flat angles C4'-P-C4' energy: -20.956
flat angles P-C4'-P energy: -13.683
tors. eta vs tors. theta energy: -20.663
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: 3
=====================================
Write number: 261
Temperature: 1.028571
Total energy: -325.603335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.603335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.808004 (E_RNA)
where:
Base-Base interactions energy: -232.073
where: short stacking energy: -87.234
Base-Backbone interact. energy: 0.221
local terms energy: -93.955360
where:
bonds (distance) C4'-P energy: -21.049
bonds (distance) P-C4' energy: -16.880
flat angles C4'-P-C4' energy: -17.027
flat angles P-C4'-P energy: -16.656
tors. eta vs tors. theta energy: -22.343
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: 4, replica: 2
=====================================
Write number: 261
Temperature: 1.092857
Total energy: -314.165559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.165559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.355551 (E_RNA)
where:
Base-Base interactions energy: -220.017
where: short stacking energy: -88.284
Base-Backbone interact. energy: -0.893
local terms energy: -93.445783
where:
bonds (distance) C4'-P energy: -18.453
bonds (distance) P-C4' energy: -14.358
flat angles C4'-P-C4' energy: -22.556
flat angles P-C4'-P energy: -13.744
tors. eta vs tors. theta energy: -24.335
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: 5
=====================================
Write number: 261
Temperature: 1.157143
Total energy: -294.156499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.156499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.195720 (E_RNA)
where:
Base-Base interactions energy: -219.351
where: short stacking energy: -76.566
Base-Backbone interact. energy: -0.274
local terms energy: -74.570203
where:
bonds (distance) C4'-P energy: -17.331
bonds (distance) P-C4' energy: -14.931
flat angles C4'-P-C4' energy: -15.820
flat angles P-C4'-P energy: -10.386
tors. eta vs tors. theta energy: -16.102
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 261
Temperature: 1.221429
Total energy: -292.658615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.658615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.708543 (E_RNA)
where:
Base-Base interactions energy: -209.850
where: short stacking energy: -86.979
Base-Backbone interact. energy: -0.761
local terms energy: -82.097953
where:
bonds (distance) C4'-P energy: -18.183
bonds (distance) P-C4' energy: -11.885
flat angles C4'-P-C4' energy: -20.411
flat angles P-C4'-P energy: -11.865
tors. eta vs tors. theta energy: -19.753
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: 7
=====================================
Write number: 261
Temperature: 1.285714
Total energy: -248.708569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.708569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.989441 (E_RNA)
where:
Base-Base interactions energy: -174.668
where: short stacking energy: -63.299
Base-Backbone interact. energy: -0.531
local terms energy: -77.790762
where:
bonds (distance) C4'-P energy: -16.048
bonds (distance) P-C4' energy: -21.782
flat angles C4'-P-C4' energy: -12.987
flat angles P-C4'-P energy: -12.560
tors. eta vs tors. theta energy: -14.414
Dist. restrs. and SS energy: 4.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -200.639595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.639595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.091841 (E_RNA)
where:
Base-Base interactions energy: -138.671
where: short stacking energy: -54.168
Base-Backbone interact. energy: -0.642
local terms energy: -63.779269
where:
bonds (distance) C4'-P energy: -13.679
bonds (distance) P-C4' energy: -20.029
flat angles C4'-P-C4' energy: -15.390
flat angles P-C4'-P energy: -6.260
tors. eta vs tors. theta energy: -8.421
Dist. restrs. and SS energy: 2.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -345.990720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.990720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.124177 (E_RNA)
where:
Base-Base interactions energy: -247.807
where: short stacking energy: -97.856
Base-Backbone interact. energy: -0.409
local terms energy: -97.908271
where:
bonds (distance) C4'-P energy: -19.851
bonds (distance) P-C4' energy: -20.026
flat angles C4'-P-C4' energy: -21.098
flat angles P-C4'-P energy: -15.830
tors. eta vs tors. theta energy: -21.102
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: 1
=====================================
Write number: 262
Temperature: 0.964286
Total energy: -329.959956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.959956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.024142 (E_RNA)
where:
Base-Base interactions energy: -230.511
where: short stacking energy: -94.562
Base-Backbone interact. energy: -0.671
local terms energy: -98.842640
where:
bonds (distance) C4'-P energy: -17.440
bonds (distance) P-C4' energy: -19.683
flat angles C4'-P-C4' energy: -23.826
flat angles P-C4'-P energy: -11.300
tors. eta vs tors. theta energy: -26.594
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: 262
Temperature: 1.028571
Total energy: -313.175622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.175622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.626992 (E_RNA)
where:
Base-Base interactions energy: -229.439
where: short stacking energy: -82.940
Base-Backbone interact. energy: -0.628
local terms energy: -83.559534
where:
bonds (distance) C4'-P energy: -13.659
bonds (distance) P-C4' energy: -20.378
flat angles C4'-P-C4' energy: -19.824
flat angles P-C4'-P energy: -9.119
tors. eta vs tors. theta energy: -20.579
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: 4, replica: 2
=====================================
Write number: 262
Temperature: 1.092857
Total energy: -309.915844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.915844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.987248 (E_RNA)
where:
Base-Base interactions energy: -219.125
where: short stacking energy: -88.894
Base-Backbone interact. energy: -0.559
local terms energy: -90.302720
where:
bonds (distance) C4'-P energy: -12.046
bonds (distance) P-C4' energy: -17.783
flat angles C4'-P-C4' energy: -19.489
flat angles P-C4'-P energy: -16.126
tors. eta vs tors. theta energy: -24.858
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: 6
=====================================
Write number: 262
Temperature: 1.157143
Total energy: -299.557802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.557802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.655211 (E_RNA)
where:
Base-Base interactions energy: -211.137
where: short stacking energy: -79.381
Base-Backbone interact. energy: -0.353
local terms energy: -88.165545
where:
bonds (distance) C4'-P energy: -19.124
bonds (distance) P-C4' energy: -11.665
flat angles C4'-P-C4' energy: -18.861
flat angles P-C4'-P energy: -14.938
tors. eta vs tors. theta energy: -23.578
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 262
Temperature: 1.221429
Total energy: -294.444199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.444199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.810785 (E_RNA)
where:
Base-Base interactions energy: -213.261
where: short stacking energy: -73.341
Base-Backbone interact. energy: -0.199
local terms energy: -81.350768
where:
bonds (distance) C4'-P energy: -17.041
bonds (distance) P-C4' energy: -17.986
flat angles C4'-P-C4' energy: -17.821
flat angles P-C4'-P energy: -9.889
tors. eta vs tors. theta energy: -18.614
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 262
Temperature: 1.285714
Total energy: -208.619941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.619941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.218150 (E_RNA)
where:
Base-Base interactions energy: -139.168
where: short stacking energy: -56.233
Base-Backbone interact. energy: -1.827
local terms energy: -69.223200
where:
bonds (distance) C4'-P energy: -9.732
bonds (distance) P-C4' energy: -18.120
flat angles C4'-P-C4' energy: -17.020
flat angles P-C4'-P energy: -12.206
tors. eta vs tors. theta energy: -12.145
Dist. restrs. and SS energy: 1.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -222.682451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.682451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.230635 (E_RNA)
where:
Base-Base interactions energy: -157.961
where: short stacking energy: -43.301
Base-Backbone interact. energy: 0.126
local terms energy: -69.395441
where:
bonds (distance) C4'-P energy: -20.610
bonds (distance) P-C4' energy: -14.065
flat angles C4'-P-C4' energy: -14.323
flat angles P-C4'-P energy: -9.990
tors. eta vs tors. theta energy: -10.408
Dist. restrs. and SS energy: 4.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -331.775407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.775407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.794577 (E_RNA)
where:
Base-Base interactions energy: -235.501
where: short stacking energy: -91.696
Base-Backbone interact. energy: -0.632
local terms energy: -95.661957
where:
bonds (distance) C4'-P energy: -19.728
bonds (distance) P-C4' energy: -19.953
flat angles C4'-P-C4' energy: -18.625
flat angles P-C4'-P energy: -16.688
tors. eta vs tors. theta energy: -20.669
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: 263
Temperature: 0.964286
Total energy: -324.525512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.525512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.769711 (E_RNA)
where:
Base-Base interactions energy: -238.115
where: short stacking energy: -81.682
Base-Backbone interact. energy: -0.650
local terms energy: -86.004550
where:
bonds (distance) C4'-P energy: -13.187
bonds (distance) P-C4' energy: -16.511
flat angles C4'-P-C4' energy: -21.182
flat angles P-C4'-P energy: -11.980
tors. eta vs tors. theta energy: -23.144
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: 1
=====================================
Write number: 263
Temperature: 1.028571
Total energy: -341.669273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.669273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.669273 (E_RNA)
where:
Base-Base interactions energy: -245.972
where: short stacking energy: -105.066
Base-Backbone interact. energy: -0.568
local terms energy: -95.129117
where:
bonds (distance) C4'-P energy: -17.032
bonds (distance) P-C4' energy: -22.250
flat angles C4'-P-C4' energy: -22.117
flat angles P-C4'-P energy: -10.407
tors. eta vs tors. theta energy: -23.323
Dist. restrs. and SS energy: -0.000 (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: 263
Temperature: 1.092857
Total energy: -312.914769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.914769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.093383 (E_RNA)
where:
Base-Base interactions energy: -216.893
where: short stacking energy: -86.333
Base-Backbone interact. energy: -0.653
local terms energy: -95.547905
where:
bonds (distance) C4'-P energy: -16.913
bonds (distance) P-C4' energy: -20.827
flat angles C4'-P-C4' energy: -18.581
flat angles P-C4'-P energy: -16.689
tors. eta vs tors. theta energy: -22.537
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 263
Temperature: 1.157143
Total energy: -306.207098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.207098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.379833 (E_RNA)
where:
Base-Base interactions energy: -222.861
where: short stacking energy: -86.119
Base-Backbone interact. energy: 1.411
local terms energy: -84.930184
where:
bonds (distance) C4'-P energy: -13.444
bonds (distance) P-C4' energy: -14.563
flat angles C4'-P-C4' energy: -22.281
flat angles P-C4'-P energy: -12.910
tors. eta vs tors. theta energy: -21.733
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 263
Temperature: 1.221429
Total energy: -284.692840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.692840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.744032 (E_RNA)
where:
Base-Base interactions energy: -213.045
where: short stacking energy: -86.479
Base-Backbone interact. energy: -0.314
local terms energy: -71.384429
where:
bonds (distance) C4'-P energy: -10.989
bonds (distance) P-C4' energy: -13.639
flat angles C4'-P-C4' energy: -16.837
flat angles P-C4'-P energy: -11.162
tors. eta vs tors. theta energy: -18.757
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: 4
=====================================
Write number: 263
Temperature: 1.285714
Total energy: -219.772550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.772550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.142565 (E_RNA)
where:
Base-Base interactions energy: -140.398
where: short stacking energy: -57.585
Base-Backbone interact. energy: -0.647
local terms energy: -81.097161
where:
bonds (distance) C4'-P energy: -15.837
bonds (distance) P-C4' energy: -19.103
flat angles C4'-P-C4' energy: -16.798
flat angles P-C4'-P energy: -13.136
tors. eta vs tors. theta energy: -16.223
Dist. restrs. and SS energy: 2.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -220.088331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.088331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.369705 (E_RNA)
where:
Base-Base interactions energy: -150.830
where: short stacking energy: -59.047
Base-Backbone interact. energy: 0.184
local terms energy: -74.723294
where:
bonds (distance) C4'-P energy: -18.780
bonds (distance) P-C4' energy: -20.905
flat angles C4'-P-C4' energy: -14.551
flat angles P-C4'-P energy: -13.718
tors. eta vs tors. theta energy: -6.769
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: 1, replica: 8
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -324.745751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.745751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.777339 (E_RNA)
where:
Base-Base interactions energy: -229.722
where: short stacking energy: -86.626
Base-Backbone interact. energy: -0.351
local terms energy: -94.704204
where:
bonds (distance) C4'-P energy: -19.268
bonds (distance) P-C4' energy: -21.563
flat angles C4'-P-C4' energy: -18.189
flat angles P-C4'-P energy: -14.655
tors. eta vs tors. theta energy: -21.030
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: 3
=====================================
Write number: 264
Temperature: 0.964286
Total energy: -313.263023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.263023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.313722 (E_RNA)
where:
Base-Base interactions energy: -221.039
where: short stacking energy: -80.529
Base-Backbone interact. energy: -0.696
local terms energy: -91.578113
where:
bonds (distance) C4'-P energy: -23.441
bonds (distance) P-C4' energy: -15.924
flat angles C4'-P-C4' energy: -17.932
flat angles P-C4'-P energy: -14.859
tors. eta vs tors. theta energy: -19.422
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: 1
=====================================
Write number: 264
Temperature: 1.028571
Total energy: -330.890712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.890712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.890712 (E_RNA)
where:
Base-Base interactions energy: -237.796
where: short stacking energy: -92.448
Base-Backbone interact. energy: -0.443
local terms energy: -92.651959
where:
bonds (distance) C4'-P energy: -20.196
bonds (distance) P-C4' energy: -10.656
flat angles C4'-P-C4' energy: -20.976
flat angles P-C4'-P energy: -16.898
tors. eta vs tors. theta energy: -23.926
Dist. restrs. and SS energy: -0.000 (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: 264
Temperature: 1.092857
Total energy: -289.542720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.542720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.663007 (E_RNA)
where:
Base-Base interactions energy: -200.019
where: short stacking energy: -74.825
Base-Backbone interact. energy: -0.093
local terms energy: -89.551335
where:
bonds (distance) C4'-P energy: -21.570
bonds (distance) P-C4' energy: -18.050
flat angles C4'-P-C4' energy: -19.240
flat angles P-C4'-P energy: -12.062
tors. eta vs tors. theta energy: -18.630
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: 6
=====================================
Write number: 264
Temperature: 1.157143
Total energy: -292.784103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.784103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.877206 (E_RNA)
where:
Base-Base interactions energy: -215.996
where: short stacking energy: -81.883
Base-Backbone interact. energy: -0.922
local terms energy: -75.959574
where:
bonds (distance) C4'-P energy: -14.731
bonds (distance) P-C4' energy: -15.019
flat angles C4'-P-C4' energy: -14.405
flat angles P-C4'-P energy: -13.583
tors. eta vs tors. theta energy: -18.222
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: 264
Temperature: 1.221429
Total energy: -299.164775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.164775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.466173 (E_RNA)
where:
Base-Base interactions energy: -216.910
where: short stacking energy: -80.292
Base-Backbone interact. energy: -0.124
local terms energy: -82.432284
where:
bonds (distance) C4'-P energy: -17.539
bonds (distance) P-C4' energy: -14.081
flat angles C4'-P-C4' energy: -15.787
flat angles P-C4'-P energy: -14.543
tors. eta vs tors. theta energy: -20.483
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: 4
=====================================
Write number: 264
Temperature: 1.285714
Total energy: -222.063797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.063797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.714821 (E_RNA)
where:
Base-Base interactions energy: -153.971
where: short stacking energy: -64.681
Base-Backbone interact. energy: -0.485
local terms energy: -69.257958
where:
bonds (distance) C4'-P energy: -18.163
bonds (distance) P-C4' energy: -9.407
flat angles C4'-P-C4' energy: -13.280
flat angles P-C4'-P energy: -10.224
tors. eta vs tors. theta energy: -18.183
Dist. restrs. and SS energy: 1.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -234.671483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.671483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.884573 (E_RNA)
where:
Base-Base interactions energy: -158.964
where: short stacking energy: -60.478
Base-Backbone interact. energy: 1.725
local terms energy: -77.645969
where:
bonds (distance) C4'-P energy: -11.953
bonds (distance) P-C4' energy: -20.967
flat angles C4'-P-C4' energy: -20.763
flat angles P-C4'-P energy: -11.164
tors. eta vs tors. theta energy: -12.799
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: 1, replica: 8
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -331.551801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.551801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.743396 (E_RNA)
where:
Base-Base interactions energy: -236.447
where: short stacking energy: -90.359
Base-Backbone interact. energy: -0.370
local terms energy: -94.925897
where:
bonds (distance) C4'-P energy: -20.039
bonds (distance) P-C4' energy: -21.991
flat angles C4'-P-C4' energy: -15.827
flat angles P-C4'-P energy: -15.812
tors. eta vs tors. theta energy: -21.256
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: 1
=====================================
Write number: 265
Temperature: 0.964286
Total energy: -330.811998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.811998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.993270 (E_RNA)
where:
Base-Base interactions energy: -231.651
where: short stacking energy: -94.987
Base-Backbone interact. energy: 0.869
local terms energy: -100.211284
where:
bonds (distance) C4'-P energy: -18.659
bonds (distance) P-C4' energy: -22.539
flat angles C4'-P-C4' energy: -21.433
flat angles P-C4'-P energy: -13.166
tors. eta vs tors. theta energy: -24.414
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 265
Temperature: 1.028571
Total energy: -312.864047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.864047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.188633 (E_RNA)
where:
Base-Base interactions energy: -225.496
where: short stacking energy: -79.957
Base-Backbone interact. energy: -1.028
local terms energy: -86.664645
where:
bonds (distance) C4'-P energy: -20.306
bonds (distance) P-C4' energy: -19.766
flat angles C4'-P-C4' energy: -15.303
flat angles P-C4'-P energy: -11.342
tors. eta vs tors. theta energy: -19.947
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: 4, replica: 2
=====================================
Write number: 265
Temperature: 1.092857
Total energy: -303.327079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.327079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.463050 (E_RNA)
where:
Base-Base interactions energy: -213.338
where: short stacking energy: -86.402
Base-Backbone interact. energy: 0.772
local terms energy: -90.897003
where:
bonds (distance) C4'-P energy: -17.555
bonds (distance) P-C4' energy: -20.183
flat angles C4'-P-C4' energy: -16.526
flat angles P-C4'-P energy: -12.744
tors. eta vs tors. theta energy: -23.889
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: 6
=====================================
Write number: 265
Temperature: 1.157143
Total energy: -306.399364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.399364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.495823 (E_RNA)
where:
Base-Base interactions energy: -228.287
where: short stacking energy: -80.276
Base-Backbone interact. energy: 0.175
local terms energy: -78.384624
where:
bonds (distance) C4'-P energy: -12.317
bonds (distance) P-C4' energy: -19.505
flat angles C4'-P-C4' energy: -17.536
flat angles P-C4'-P energy: -8.791
tors. eta vs tors. theta energy: -20.235
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: 265
Temperature: 1.221429
Total energy: -276.440429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.440429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.571141 (E_RNA)
where:
Base-Base interactions energy: -201.702
where: short stacking energy: -69.094
Base-Backbone interact. energy: 0.127
local terms energy: -74.995803
where:
bonds (distance) C4'-P energy: -12.141
bonds (distance) P-C4' energy: -16.514
flat angles C4'-P-C4' energy: -14.804
flat angles P-C4'-P energy: -15.773
tors. eta vs tors. theta energy: -15.764
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: 4
=====================================
Write number: 265
Temperature: 1.285714
Total energy: -219.971660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.971660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.476594 (E_RNA)
where:
Base-Base interactions energy: -142.074
where: short stacking energy: -51.530
Base-Backbone interact. energy: -0.021
local terms energy: -78.381984
where:
bonds (distance) C4'-P energy: -18.756
bonds (distance) P-C4' energy: -20.922
flat angles C4'-P-C4' energy: -16.286
flat angles P-C4'-P energy: -9.312
tors. eta vs tors. theta energy: -13.105
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -235.939806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.939806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.227675 (E_RNA)
where:
Base-Base interactions energy: -175.261
where: short stacking energy: -61.627
Base-Backbone interact. energy: -0.764
local terms energy: -60.202685
where:
bonds (distance) C4'-P energy: -10.310
bonds (distance) P-C4' energy: -12.421
flat angles C4'-P-C4' energy: -14.884
flat angles P-C4'-P energy: -9.732
tors. eta vs tors. theta energy: -12.857
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: 1, replica: 1
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -340.745629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.745629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.788934 (E_RNA)
where:
Base-Base interactions energy: -248.391
where: short stacking energy: -102.048
Base-Backbone interact. energy: -0.379
local terms energy: -92.018552
where:
bonds (distance) C4'-P energy: -17.994
bonds (distance) P-C4' energy: -22.162
flat angles C4'-P-C4' energy: -13.411
flat angles P-C4'-P energy: -14.970
tors. eta vs tors. theta energy: -23.481
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: 266
Temperature: 0.964286
Total energy: -323.154102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.154102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.275691 (E_RNA)
where:
Base-Base interactions energy: -234.670
where: short stacking energy: -86.487
Base-Backbone interact. energy: 0.730
local terms energy: -89.335832
where:
bonds (distance) C4'-P energy: -16.991
bonds (distance) P-C4' energy: -18.271
flat angles C4'-P-C4' energy: -20.224
flat angles P-C4'-P energy: -13.664
tors. eta vs tors. theta energy: -20.186
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 266
Temperature: 1.028571
Total energy: -305.415176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.415176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.684555 (E_RNA)
where:
Base-Base interactions energy: -212.025
where: short stacking energy: -85.675
Base-Backbone interact. energy: -0.293
local terms energy: -93.366603
where:
bonds (distance) C4'-P energy: -21.077
bonds (distance) P-C4' energy: -16.794
flat angles C4'-P-C4' energy: -21.439
flat angles P-C4'-P energy: -5.910
tors. eta vs tors. theta energy: -28.147
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: 3
=====================================
Write number: 266
Temperature: 1.092857
Total energy: -309.553249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.553249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.679926 (E_RNA)
where:
Base-Base interactions energy: -226.822
where: short stacking energy: -83.613
Base-Backbone interact. energy: 0.175
local terms energy: -83.033444
where:
bonds (distance) C4'-P energy: -20.838
bonds (distance) P-C4' energy: -9.400
flat angles C4'-P-C4' energy: -20.296
flat angles P-C4'-P energy: -12.580
tors. eta vs tors. theta energy: -19.919
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: 5
=====================================
Write number: 266
Temperature: 1.157143
Total energy: -279.799038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.799038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.027343 (E_RNA)
where:
Base-Base interactions energy: -196.056
where: short stacking energy: -73.278
Base-Backbone interact. energy: -0.178
local terms energy: -83.792920
where:
bonds (distance) C4'-P energy: -16.827
bonds (distance) P-C4' energy: -19.467
flat angles C4'-P-C4' energy: -19.199
flat angles P-C4'-P energy: -11.660
tors. eta vs tors. theta energy: -16.640
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: 6, replica: 6
=====================================
Write number: 266
Temperature: 1.221429
Total energy: -308.259934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.259934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.324347 (E_RNA)
where:
Base-Base interactions energy: -224.747
where: short stacking energy: -82.487
Base-Backbone interact. energy: 1.674
local terms energy: -85.250965
where:
bonds (distance) C4'-P energy: -21.922
bonds (distance) P-C4' energy: -16.357
flat angles C4'-P-C4' energy: -17.032
flat angles P-C4'-P energy: -12.409
tors. eta vs tors. theta energy: -17.531
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: 7
=====================================
Write number: 266
Temperature: 1.285714
Total energy: -242.261607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.261607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.477564 (E_RNA)
where:
Base-Base interactions energy: -179.006
where: short stacking energy: -68.780
Base-Backbone interact. energy: 0.417
local terms energy: -63.888669
where:
bonds (distance) C4'-P energy: -7.635
bonds (distance) P-C4' energy: -20.239
flat angles C4'-P-C4' energy: -12.329
flat angles P-C4'-P energy: -10.513
tors. eta vs tors. theta energy: -13.173
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -226.926836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.926836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.750166 (E_RNA)
where:
Base-Base interactions energy: -150.090
where: short stacking energy: -64.282
Base-Backbone interact. energy: -1.143
local terms energy: -80.517290
where:
bonds (distance) C4'-P energy: -16.593
bonds (distance) P-C4' energy: -20.424
flat angles C4'-P-C4' energy: -17.644
flat angles P-C4'-P energy: -9.244
tors. eta vs tors. theta energy: -16.611
Dist. restrs. and SS energy: 4.823 (S_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: 267
Temperature: 0.900000
Total energy: -333.675289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.675289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.893701 (E_RNA)
where:
Base-Base interactions energy: -244.480
where: short stacking energy: -93.560
Base-Backbone interact. energy: -0.336
local terms energy: -89.077893
where:
bonds (distance) C4'-P energy: -16.891
bonds (distance) P-C4' energy: -16.321
flat angles C4'-P-C4' energy: -18.716
flat angles P-C4'-P energy: -12.340
tors. eta vs tors. theta energy: -24.810
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: 2
=====================================
Write number: 267
Temperature: 0.964286
Total energy: -329.848420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.848420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.166344 (E_RNA)
where:
Base-Base interactions energy: -240.219
where: short stacking energy: -93.557
Base-Backbone interact. energy: -0.746
local terms energy: -89.200976
where:
bonds (distance) C4'-P energy: -18.703
bonds (distance) P-C4' energy: -16.887
flat angles C4'-P-C4' energy: -16.030
flat angles P-C4'-P energy: -11.325
tors. eta vs tors. theta energy: -26.256
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 267
Temperature: 1.028571
Total energy: -317.216759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.216759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.355516 (E_RNA)
where:
Base-Base interactions energy: -230.398
where: short stacking energy: -90.162
Base-Backbone interact. energy: -0.316
local terms energy: -86.642036
where:
bonds (distance) C4'-P energy: -16.681
bonds (distance) P-C4' energy: -21.281
flat angles C4'-P-C4' energy: -16.912
flat angles P-C4'-P energy: -7.659
tors. eta vs tors. theta energy: -24.108
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 267
Temperature: 1.092857
Total energy: -301.648925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.648925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.715130 (E_RNA)
where:
Base-Base interactions energy: -220.495
where: short stacking energy: -78.615
Base-Backbone interact. energy: -0.258
local terms energy: -80.961912
where:
bonds (distance) C4'-P energy: -18.042
bonds (distance) P-C4' energy: -15.726
flat angles C4'-P-C4' energy: -18.917
flat angles P-C4'-P energy: -13.114
tors. eta vs tors. theta energy: -15.162
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: 5
=====================================
Write number: 267
Temperature: 1.157143
Total energy: -295.379957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.379957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.491453 (E_RNA)
where:
Base-Base interactions energy: -218.866
where: short stacking energy: -86.022
Base-Backbone interact. energy: -0.018
local terms energy: -76.607598
where:
bonds (distance) C4'-P energy: -7.418
bonds (distance) P-C4' energy: -16.754
flat angles C4'-P-C4' energy: -19.941
flat angles P-C4'-P energy: -11.633
tors. eta vs tors. theta energy: -20.862
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 267
Temperature: 1.221429
Total energy: -273.667840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.667840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.801202 (E_RNA)
where:
Base-Base interactions energy: -195.529
where: short stacking energy: -71.307
Base-Backbone interact. energy: -0.438
local terms energy: -77.834269
where:
bonds (distance) C4'-P energy: -10.930
bonds (distance) P-C4' energy: -22.902
flat angles C4'-P-C4' energy: -15.223
flat angles P-C4'-P energy: -14.443
tors. eta vs tors. theta energy: -14.337
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: 7
=====================================
Write number: 267
Temperature: 1.285714
Total energy: -233.415422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.415422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.711985 (E_RNA)
where:
Base-Base interactions energy: -160.678
where: short stacking energy: -62.397
Base-Backbone interact. energy: 0.058
local terms energy: -73.091952
where:
bonds (distance) C4'-P energy: -13.605
bonds (distance) P-C4' energy: -21.591
flat angles C4'-P-C4' energy: -14.668
flat angles P-C4'-P energy: -5.261
tors. eta vs tors. theta energy: -17.968
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: 4
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -211.051247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.051247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.552832 (E_RNA)
where:
Base-Base interactions energy: -142.017
where: short stacking energy: -56.185
Base-Backbone interact. energy: -0.469
local terms energy: -73.065912
where:
bonds (distance) C4'-P energy: -11.725
bonds (distance) P-C4' energy: -18.495
flat angles C4'-P-C4' energy: -20.144
flat angles P-C4'-P energy: -9.891
tors. eta vs tors. theta energy: -12.811
Dist. restrs. and SS energy: 4.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -330.072764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.072764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.096593 (E_RNA)
where:
Base-Base interactions energy: -233.411
where: short stacking energy: -89.895
Base-Backbone interact. energy: -0.745
local terms energy: -95.941114
where:
bonds (distance) C4'-P energy: -17.770
bonds (distance) P-C4' energy: -20.988
flat angles C4'-P-C4' energy: -16.558
flat angles P-C4'-P energy: -15.322
tors. eta vs tors. theta energy: -25.302
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: 268
Temperature: 0.964286
Total energy: -330.653998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.653998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.859028 (E_RNA)
where:
Base-Base interactions energy: -240.948
where: short stacking energy: -99.122
Base-Backbone interact. energy: 0.145
local terms energy: -90.055904
where:
bonds (distance) C4'-P energy: -20.664
bonds (distance) P-C4' energy: -17.158
flat angles C4'-P-C4' energy: -17.488
flat angles P-C4'-P energy: -12.382
tors. eta vs tors. theta energy: -22.363
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: 3
=====================================
Write number: 268
Temperature: 1.028571
Total energy: -301.860997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.860997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.919409 (E_RNA)
where:
Base-Base interactions energy: -217.620
where: short stacking energy: -83.356
Base-Backbone interact. energy: -1.147
local terms energy: -83.151976
where:
bonds (distance) C4'-P energy: -12.951
bonds (distance) P-C4' energy: -18.772
flat angles C4'-P-C4' energy: -22.415
flat angles P-C4'-P energy: -10.712
tors. eta vs tors. theta energy: -18.302
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 268
Temperature: 1.092857
Total energy: -313.774572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.774572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.943259 (E_RNA)
where:
Base-Base interactions energy: -229.800
where: short stacking energy: -89.612
Base-Backbone interact. energy: -0.373
local terms energy: -83.769865
where:
bonds (distance) C4'-P energy: -14.589
bonds (distance) P-C4' energy: -19.097
flat angles C4'-P-C4' energy: -14.463
flat angles P-C4'-P energy: -12.369
tors. eta vs tors. theta energy: -23.252
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 268
Temperature: 1.157143
Total energy: -287.103968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.103968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.435644 (E_RNA)
where:
Base-Base interactions energy: -211.902
where: short stacking energy: -84.039
Base-Backbone interact. energy: -0.657
local terms energy: -74.876789
where:
bonds (distance) C4'-P energy: -15.774
bonds (distance) P-C4' energy: -16.262
flat angles C4'-P-C4' energy: -14.317
flat angles P-C4'-P energy: -12.275
tors. eta vs tors. theta energy: -16.248
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: 6, replica: 6
=====================================
Write number: 268
Temperature: 1.221429
Total energy: -288.882633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.882633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.989835 (E_RNA)
where:
Base-Base interactions energy: -217.774
where: short stacking energy: -91.719
Base-Backbone interact. energy: -0.327
local terms energy: -70.889056
where:
bonds (distance) C4'-P energy: -3.932
bonds (distance) P-C4' energy: -22.145
flat angles C4'-P-C4' energy: -17.414
flat angles P-C4'-P energy: -4.617
tors. eta vs tors. theta energy: -22.781
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: 4
=====================================
Write number: 268
Temperature: 1.285714
Total energy: -220.072783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.072783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.341275 (E_RNA)
where:
Base-Base interactions energy: -150.409
where: short stacking energy: -56.405
Base-Backbone interact. energy: 2.773
local terms energy: -72.705353
where:
bonds (distance) C4'-P energy: -11.946
bonds (distance) P-C4' energy: -19.551
flat angles C4'-P-C4' energy: -17.201
flat angles P-C4'-P energy: -9.202
tors. eta vs tors. theta energy: -14.806
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -225.939716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.939716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.689854 (E_RNA)
where:
Base-Base interactions energy: -153.908
where: short stacking energy: -50.515
Base-Backbone interact. energy: -0.501
local terms energy: -72.280428
where:
bonds (distance) C4'-P energy: -18.817
bonds (distance) P-C4' energy: -13.774
flat angles C4'-P-C4' energy: -16.700
flat angles P-C4'-P energy: -9.468
tors. eta vs tors. theta energy: -13.522
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -341.760378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.760378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.808010 (E_RNA)
where:
Base-Base interactions energy: -243.477
where: short stacking energy: -104.998
Base-Backbone interact. energy: -0.561
local terms energy: -97.769985
where:
bonds (distance) C4'-P energy: -14.847
bonds (distance) P-C4' energy: -21.880
flat angles C4'-P-C4' energy: -18.544
flat angles P-C4'-P energy: -16.890
tors. eta vs tors. theta energy: -25.609
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: 269
Temperature: 0.964286
Total energy: -331.880479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.880479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.319126 (E_RNA)
where:
Base-Base interactions energy: -233.300
where: short stacking energy: -99.297
Base-Backbone interact. energy: -0.448
local terms energy: -98.571372
where:
bonds (distance) C4'-P energy: -18.475
bonds (distance) P-C4' energy: -18.308
flat angles C4'-P-C4' energy: -22.659
flat angles P-C4'-P energy: -13.722
tors. eta vs tors. theta energy: -25.407
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: 3
=====================================
Write number: 269
Temperature: 1.028571
Total energy: -322.709355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.709355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.853525 (E_RNA)
where:
Base-Base interactions energy: -226.504
where: short stacking energy: -86.560
Base-Backbone interact. energy: -0.647
local terms energy: -95.702947
where:
bonds (distance) C4'-P energy: -12.710
bonds (distance) P-C4' energy: -23.323
flat angles C4'-P-C4' energy: -22.241
flat angles P-C4'-P energy: -13.925
tors. eta vs tors. theta energy: -23.504
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: 5
=====================================
Write number: 269
Temperature: 1.092857
Total energy: -313.873893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.873893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.048020 (E_RNA)
where:
Base-Base interactions energy: -234.706
where: short stacking energy: -85.602
Base-Backbone interact. energy: -0.203
local terms energy: -79.138708
where:
bonds (distance) C4'-P energy: -15.084
bonds (distance) P-C4' energy: -19.879
flat angles C4'-P-C4' energy: -17.703
flat angles P-C4'-P energy: -6.967
tors. eta vs tors. theta energy: -19.505
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 269
Temperature: 1.157143
Total energy: -301.972441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.972441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.218798 (E_RNA)
where:
Base-Base interactions energy: -223.024
where: short stacking energy: -87.016
Base-Backbone interact. energy: -0.357
local terms energy: -78.837713
where:
bonds (distance) C4'-P energy: -16.346
bonds (distance) P-C4' energy: -14.280
flat angles C4'-P-C4' energy: -16.703
flat angles P-C4'-P energy: -10.362
tors. eta vs tors. theta energy: -21.146
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: 6
=====================================
Write number: 269
Temperature: 1.221429
Total energy: -299.661625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.661625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.804199 (E_RNA)
where:
Base-Base interactions energy: -207.661
where: short stacking energy: -82.560
Base-Backbone interact. energy: -0.643
local terms energy: -91.500109
where:
bonds (distance) C4'-P energy: -16.486
bonds (distance) P-C4' energy: -20.228
flat angles C4'-P-C4' energy: -18.580
flat angles P-C4'-P energy: -13.286
tors. eta vs tors. theta energy: -22.921
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 269
Temperature: 1.285714
Total energy: -212.367775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.367775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.848020 (E_RNA)
where:
Base-Base interactions energy: -138.443
where: short stacking energy: -57.332
Base-Backbone interact. energy: -0.412
local terms energy: -79.993303
where:
bonds (distance) C4'-P energy: -20.224
bonds (distance) P-C4' energy: -14.890
flat angles C4'-P-C4' energy: -16.937
flat angles P-C4'-P energy: -16.857
tors. eta vs tors. theta energy: -11.086
Dist. restrs. and SS energy: 6.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -228.847866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.847866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.565452 (E_RNA)
where:
Base-Base interactions energy: -160.517
where: short stacking energy: -55.740
Base-Backbone interact. energy: 1.791
local terms energy: -70.839542
where:
bonds (distance) C4'-P energy: -15.929
bonds (distance) P-C4' energy: -18.003
flat angles C4'-P-C4' energy: -13.715
flat angles P-C4'-P energy: -7.156
tors. eta vs tors. theta energy: -16.037
Dist. restrs. and SS energy: 0.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -341.033048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.033048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.182906 (E_RNA)
where:
Base-Base interactions energy: -235.427
where: short stacking energy: -97.754
Base-Backbone interact. energy: -0.476
local terms energy: -105.279888
where:
bonds (distance) C4'-P energy: -18.441
bonds (distance) P-C4' energy: -23.762
flat angles C4'-P-C4' energy: -20.496
flat angles P-C4'-P energy: -17.825
tors. eta vs tors. theta energy: -24.755
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: 2
=====================================
Write number: 270
Temperature: 0.964286
Total energy: -327.225258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.225258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.329718 (E_RNA)
where:
Base-Base interactions energy: -230.997
where: short stacking energy: -95.626
Base-Backbone interact. energy: -1.806
local terms energy: -94.526707
where:
bonds (distance) C4'-P energy: -14.293
bonds (distance) P-C4' energy: -21.364
flat angles C4'-P-C4' energy: -18.288
flat angles P-C4'-P energy: -15.463
tors. eta vs tors. theta energy: -25.119
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 270
Temperature: 1.028571
Total energy: -323.453243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.453243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.597412 (E_RNA)
where:
Base-Base interactions energy: -225.587
where: short stacking energy: -84.506
Base-Backbone interact. energy: -0.647
local terms energy: -97.363423
where:
bonds (distance) C4'-P energy: -12.718
bonds (distance) P-C4' energy: -23.323
flat angles C4'-P-C4' energy: -22.119
flat angles P-C4'-P energy: -15.640
tors. eta vs tors. theta energy: -23.565
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: 5
=====================================
Write number: 270
Temperature: 1.092857
Total energy: -314.450717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.450717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.508182 (E_RNA)
where:
Base-Base interactions energy: -239.943
where: short stacking energy: -94.446
Base-Backbone interact. energy: 3.305
local terms energy: -77.869774
where:
bonds (distance) C4'-P energy: -16.196
bonds (distance) P-C4' energy: -10.600
flat angles C4'-P-C4' energy: -17.706
flat angles P-C4'-P energy: -10.509
tors. eta vs tors. theta energy: -22.859
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 270
Temperature: 1.157143
Total energy: -285.267275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.267275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.324625 (E_RNA)
where:
Base-Base interactions energy: -205.932
where: short stacking energy: -80.705
Base-Backbone interact. energy: -0.491
local terms energy: -78.901435
where:
bonds (distance) C4'-P energy: -16.056
bonds (distance) P-C4' energy: -11.930
flat angles C4'-P-C4' energy: -15.815
flat angles P-C4'-P energy: -14.171
tors. eta vs tors. theta energy: -20.928
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: 8
=====================================
Write number: 270
Temperature: 1.221429
Total energy: -302.837636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.837636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.078752 (E_RNA)
where:
Base-Base interactions energy: -214.917
where: short stacking energy: -82.995
Base-Backbone interact. energy: -0.303
local terms energy: -87.858274
where:
bonds (distance) C4'-P energy: -17.005
bonds (distance) P-C4' energy: -17.652
flat angles C4'-P-C4' energy: -19.320
flat angles P-C4'-P energy: -11.319
tors. eta vs tors. theta energy: -22.563
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 270
Temperature: 1.285714
Total energy: -239.845322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.845322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.203590 (E_RNA)
where:
Base-Base interactions energy: -165.481
where: short stacking energy: -72.394
Base-Backbone interact. energy: 3.624
local terms energy: -79.346122
where:
bonds (distance) C4'-P energy: -16.051
bonds (distance) P-C4' energy: -20.323
flat angles C4'-P-C4' energy: -21.295
flat angles P-C4'-P energy: -7.126
tors. eta vs tors. theta energy: -14.551
Dist. restrs. and SS energy: 1.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -185.302315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.302315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.522229 (E_RNA)
where:
Base-Base interactions energy: -137.064
where: short stacking energy: -37.544
Base-Backbone interact. energy: -0.328
local terms energy: -52.129724
where:
bonds (distance) C4'-P energy: -13.907
bonds (distance) P-C4' energy: -14.651
flat angles C4'-P-C4' energy: -11.809
flat angles P-C4'-P energy: -6.741
tors. eta vs tors. theta energy: -5.021
Dist. restrs. and SS energy: 4.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -341.278310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.278310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.399403 (E_RNA)
where:
Base-Base interactions energy: -242.604
where: short stacking energy: -100.105
Base-Backbone interact. energy: -1.584
local terms energy: -97.211905
where:
bonds (distance) C4'-P energy: -19.379
bonds (distance) P-C4' energy: -19.025
flat angles C4'-P-C4' energy: -22.144
flat angles P-C4'-P energy: -13.827
tors. eta vs tors. theta energy: -22.837
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: 271
Temperature: 0.964286
Total energy: -327.063704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.063704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.063704 (E_RNA)
where:
Base-Base interactions energy: -223.340
where: short stacking energy: -91.123
Base-Backbone interact. energy: -0.673
local terms energy: -103.051257
where:
bonds (distance) C4'-P energy: -21.065
bonds (distance) P-C4' energy: -18.923
flat angles C4'-P-C4' energy: -20.578
flat angles P-C4'-P energy: -16.789
tors. eta vs tors. theta energy: -25.696
Dist. restrs. and SS energy: -0.000 (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: 271
Temperature: 1.028571
Total energy: -316.299391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.299391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.399450 (E_RNA)
where:
Base-Base interactions energy: -223.044
where: short stacking energy: -84.601
Base-Backbone interact. energy: 0.670
local terms energy: -94.025644
where:
bonds (distance) C4'-P energy: -17.699
bonds (distance) P-C4' energy: -14.880
flat angles C4'-P-C4' energy: -21.741
flat angles P-C4'-P energy: -12.842
tors. eta vs tors. theta energy: -26.863
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: 5
=====================================
Write number: 271
Temperature: 1.092857
Total energy: -315.794826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.794826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.862941 (E_RNA)
where:
Base-Base interactions energy: -229.067
where: short stacking energy: -84.993
Base-Backbone interact. energy: 1.266
local terms energy: -88.062780
where:
bonds (distance) C4'-P energy: -15.668
bonds (distance) P-C4' energy: -22.271
flat angles C4'-P-C4' energy: -16.547
flat angles P-C4'-P energy: -13.104
tors. eta vs tors. theta energy: -20.474
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 271
Temperature: 1.157143
Total energy: -299.164627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.164627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.290074 (E_RNA)
where:
Base-Base interactions energy: -220.260
where: short stacking energy: -80.812
Base-Backbone interact. energy: 0.595
local terms energy: -79.625303
where:
bonds (distance) C4'-P energy: -17.248
bonds (distance) P-C4' energy: -13.220
flat angles C4'-P-C4' energy: -15.164
flat angles P-C4'-P energy: -13.669
tors. eta vs tors. theta energy: -20.324
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: 271
Temperature: 1.221429
Total energy: -310.152542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.152542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.344851 (E_RNA)
where:
Base-Base interactions energy: -226.563
where: short stacking energy: -89.604
Base-Backbone interact. energy: -0.679
local terms energy: -83.103255
where:
bonds (distance) C4'-P energy: -16.515
bonds (distance) P-C4' energy: -18.594
flat angles C4'-P-C4' energy: -19.383
flat angles P-C4'-P energy: -5.183
tors. eta vs tors. theta energy: -23.428
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 271
Temperature: 1.285714
Total energy: -233.092907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.092907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.325423 (E_RNA)
where:
Base-Base interactions energy: -161.033
where: short stacking energy: -54.072
Base-Backbone interact. energy: -1.825
local terms energy: -70.467957
where:
bonds (distance) C4'-P energy: -12.184
bonds (distance) P-C4' energy: -16.543
flat angles C4'-P-C4' energy: -17.552
flat angles P-C4'-P energy: -15.480
tors. eta vs tors. theta energy: -8.709
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: 4
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -180.357323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.357323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.936321 (E_RNA)
where:
Base-Base interactions energy: -119.075
where: short stacking energy: -36.352
Base-Backbone interact. energy: -0.513
local terms energy: -62.348583
where:
bonds (distance) C4'-P energy: -18.383
bonds (distance) P-C4' energy: -13.069
flat angles C4'-P-C4' energy: -19.947
flat angles P-C4'-P energy: -3.668
tors. eta vs tors. theta energy: -7.282
Dist. restrs. and SS energy: 1.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -340.826777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.826777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.950958 (E_RNA)
where:
Base-Base interactions energy: -244.538
where: short stacking energy: -104.802
Base-Backbone interact. energy: -0.972
local terms energy: -95.440904
where:
bonds (distance) C4'-P energy: -20.254
bonds (distance) P-C4' energy: -15.697
flat angles C4'-P-C4' energy: -23.578
flat angles P-C4'-P energy: -9.152
tors. eta vs tors. theta energy: -26.759
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: 272
Temperature: 0.964286
Total energy: -313.976643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.976643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.982447 (E_RNA)
where:
Base-Base interactions energy: -219.108
where: short stacking energy: -83.523
Base-Backbone interact. energy: -0.361
local terms energy: -94.512966
where:
bonds (distance) C4'-P energy: -19.765
bonds (distance) P-C4' energy: -17.129
flat angles C4'-P-C4' energy: -20.349
flat angles P-C4'-P energy: -15.997
tors. eta vs tors. theta energy: -21.274
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: 3
=====================================
Write number: 272
Temperature: 1.028571
Total energy: -313.556973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.556973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.569809 (E_RNA)
where:
Base-Base interactions energy: -223.695
where: short stacking energy: -87.329
Base-Backbone interact. energy: -0.465
local terms energy: -89.409583
where:
bonds (distance) C4'-P energy: -18.267
bonds (distance) P-C4' energy: -16.264
flat angles C4'-P-C4' energy: -18.590
flat angles P-C4'-P energy: -11.668
tors. eta vs tors. theta energy: -24.622
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: 5
=====================================
Write number: 272
Temperature: 1.092857
Total energy: -308.827713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.827713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.865672 (E_RNA)
where:
Base-Base interactions energy: -232.169
where: short stacking energy: -92.009
Base-Backbone interact. energy: 0.952
local terms energy: -77.648917
where:
bonds (distance) C4'-P energy: -11.681
bonds (distance) P-C4' energy: -17.291
flat angles C4'-P-C4' energy: -16.610
flat angles P-C4'-P energy: -12.007
tors. eta vs tors. theta energy: -20.059
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: 8
=====================================
Write number: 272
Temperature: 1.157143
Total energy: -314.608313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.608313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.617749 (E_RNA)
where:
Base-Base interactions energy: -231.790
where: short stacking energy: -91.380
Base-Backbone interact. energy: 2.431
local terms energy: -85.258307
where:
bonds (distance) C4'-P energy: -12.875
bonds (distance) P-C4' energy: -17.866
flat angles C4'-P-C4' energy: -18.982
flat angles P-C4'-P energy: -14.162
tors. eta vs tors. theta energy: -21.374
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: 6
=====================================
Write number: 272
Temperature: 1.221429
Total energy: -305.940107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.940107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.151243 (E_RNA)
where:
Base-Base interactions energy: -215.744
where: short stacking energy: -79.601
Base-Backbone interact. energy: -0.447
local terms energy: -89.960713
where:
bonds (distance) C4'-P energy: -16.276
bonds (distance) P-C4' energy: -17.635
flat angles C4'-P-C4' energy: -20.893
flat angles P-C4'-P energy: -13.055
tors. eta vs tors. theta energy: -22.102
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: 7
=====================================
Write number: 272
Temperature: 1.285714
Total energy: -246.002861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.002861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.121088 (E_RNA)
where:
Base-Base interactions energy: -170.200
where: short stacking energy: -58.068
Base-Backbone interact. energy: 0.592
local terms energy: -76.513032
where:
bonds (distance) C4'-P energy: -16.888
bonds (distance) P-C4' energy: -17.875
flat angles C4'-P-C4' energy: -15.401
flat angles P-C4'-P energy: -14.756
tors. eta vs tors. theta energy: -11.593
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -186.657298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.657298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.514943 (E_RNA)
where:
Base-Base interactions energy: -125.359
where: short stacking energy: -46.879
Base-Backbone interact. energy: 3.393
local terms energy: -68.548834
where:
bonds (distance) C4'-P energy: -20.672
bonds (distance) P-C4' energy: -14.545
flat angles C4'-P-C4' energy: -18.526
flat angles P-C4'-P energy: -9.272
tors. eta vs tors. theta energy: -5.534
Dist. restrs. and SS energy: 3.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -336.844887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.844887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.947490 (E_RNA)
where:
Base-Base interactions energy: -242.671
where: short stacking energy: -97.286
Base-Backbone interact. energy: -0.366
local terms energy: -93.909684
where:
bonds (distance) C4'-P energy: -17.940
bonds (distance) P-C4' energy: -22.073
flat angles C4'-P-C4' energy: -15.935
flat angles P-C4'-P energy: -13.441
tors. eta vs tors. theta energy: -24.521
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: 273
Temperature: 0.964286
Total energy: -321.938747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.938747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.960488 (E_RNA)
where:
Base-Base interactions energy: -232.022
where: short stacking energy: -93.424
Base-Backbone interact. energy: 0.062
local terms energy: -90.000772
where:
bonds (distance) C4'-P energy: -14.470
bonds (distance) P-C4' energy: -19.997
flat angles C4'-P-C4' energy: -20.545
flat angles P-C4'-P energy: -12.108
tors. eta vs tors. theta energy: -22.882
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 273
Temperature: 1.028571
Total energy: -310.905860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.905860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.039297 (E_RNA)
where:
Base-Base interactions energy: -220.332
where: short stacking energy: -83.501
Base-Backbone interact. energy: -0.428
local terms energy: -90.279367
where:
bonds (distance) C4'-P energy: -17.828
bonds (distance) P-C4' energy: -18.797
flat angles C4'-P-C4' energy: -13.236
flat angles P-C4'-P energy: -16.049
tors. eta vs tors. theta energy: -24.370
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: 5
=====================================
Write number: 273
Temperature: 1.092857
Total energy: -319.554215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.554215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.612878 (E_RNA)
where:
Base-Base interactions energy: -226.491
where: short stacking energy: -90.989
Base-Backbone interact. energy: -0.316
local terms energy: -92.805978
where:
bonds (distance) C4'-P energy: -18.027
bonds (distance) P-C4' energy: -17.628
flat angles C4'-P-C4' energy: -21.401
flat angles P-C4'-P energy: -13.628
tors. eta vs tors. theta energy: -22.124
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 273
Temperature: 1.157143
Total energy: -312.351648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.351648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.729575 (E_RNA)
where:
Base-Base interactions energy: -224.682
where: short stacking energy: -90.910
Base-Backbone interact. energy: -0.343
local terms energy: -87.703835
where:
bonds (distance) C4'-P energy: -17.972
bonds (distance) P-C4' energy: -16.789
flat angles C4'-P-C4' energy: -19.034
flat angles P-C4'-P energy: -11.407
tors. eta vs tors. theta energy: -22.502
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 273
Temperature: 1.221429
Total energy: -289.521056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.521056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.607476 (E_RNA)
where:
Base-Base interactions energy: -205.275
where: short stacking energy: -79.084
Base-Backbone interact. energy: 0.105
local terms energy: -84.437593
where:
bonds (distance) C4'-P energy: -21.197
bonds (distance) P-C4' energy: -17.411
flat angles C4'-P-C4' energy: -18.820
flat angles P-C4'-P energy: -12.973
tors. eta vs tors. theta energy: -14.036
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: 7, replica: 7
=====================================
Write number: 273
Temperature: 1.285714
Total energy: -223.452335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.452335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.403432 (E_RNA)
where:
Base-Base interactions energy: -158.784
where: short stacking energy: -60.302
Base-Backbone interact. energy: -0.226
local terms energy: -65.393097
where:
bonds (distance) C4'-P energy: -10.537
bonds (distance) P-C4' energy: -20.713
flat angles C4'-P-C4' energy: -17.888
flat angles P-C4'-P energy: -7.233
tors. eta vs tors. theta energy: -9.023
Dist. restrs. and SS energy: 0.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -188.355140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.355140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.151858 (E_RNA)
where:
Base-Base interactions energy: -130.100
where: short stacking energy: -47.792
Base-Backbone interact. energy: -0.296
local terms energy: -60.756579
where:
bonds (distance) C4'-P energy: -15.065
bonds (distance) P-C4' energy: -9.061
flat angles C4'-P-C4' energy: -19.679
flat angles P-C4'-P energy: -7.514
tors. eta vs tors. theta energy: -9.438
Dist. restrs. and SS energy: 2.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -349.145852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.145852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.224193 (E_RNA)
where:
Base-Base interactions energy: -251.949
where: short stacking energy: -103.078
Base-Backbone interact. energy: -0.102
local terms energy: -97.173820
where:
bonds (distance) C4'-P energy: -14.624
bonds (distance) P-C4' energy: -18.796
flat angles C4'-P-C4' energy: -22.938
flat angles P-C4'-P energy: -14.496
tors. eta vs tors. theta energy: -26.319
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: 3
=====================================
Write number: 274
Temperature: 0.964286
Total energy: -306.552075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.552075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.570721 (E_RNA)
where:
Base-Base interactions energy: -223.043
where: short stacking energy: -91.708
Base-Backbone interact. energy: -0.469
local terms energy: -83.057934
where:
bonds (distance) C4'-P energy: -15.076
bonds (distance) P-C4' energy: -14.075
flat angles C4'-P-C4' energy: -16.167
flat angles P-C4'-P energy: -17.485
tors. eta vs tors. theta energy: -20.255
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: 2
=====================================
Write number: 274
Temperature: 1.028571
Total energy: -316.281303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.281303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.367331 (E_RNA)
where:
Base-Base interactions energy: -224.558
where: short stacking energy: -95.958
Base-Backbone interact. energy: -0.569
local terms energy: -91.240276
where:
bonds (distance) C4'-P energy: -14.021
bonds (distance) P-C4' energy: -19.440
flat angles C4'-P-C4' energy: -19.624
flat angles P-C4'-P energy: -12.816
tors. eta vs tors. theta energy: -25.340
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: 5
=====================================
Write number: 274
Temperature: 1.092857
Total energy: -333.158750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.158750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.170195 (E_RNA)
where:
Base-Base interactions energy: -241.131
where: short stacking energy: -96.411
Base-Backbone interact. energy: -0.207
local terms energy: -91.832304
where:
bonds (distance) C4'-P energy: -17.561
bonds (distance) P-C4' energy: -16.941
flat angles C4'-P-C4' energy: -23.327
flat angles P-C4'-P energy: -9.726
tors. eta vs tors. theta energy: -24.277
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 274
Temperature: 1.157143
Total energy: -288.923861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.923861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.170853 (E_RNA)
where:
Base-Base interactions energy: -201.531
where: short stacking energy: -71.700
Base-Backbone interact. energy: -0.181
local terms energy: -87.458224
where:
bonds (distance) C4'-P energy: -20.456
bonds (distance) P-C4' energy: -16.497
flat angles C4'-P-C4' energy: -18.900
flat angles P-C4'-P energy: -9.341
tors. eta vs tors. theta energy: -22.264
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: 6
=====================================
Write number: 274
Temperature: 1.221429
Total energy: -304.290987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.290987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.352304 (E_RNA)
where:
Base-Base interactions energy: -215.571
where: short stacking energy: -81.899
Base-Backbone interact. energy: -1.124
local terms energy: -87.657069
where:
bonds (distance) C4'-P energy: -18.867
bonds (distance) P-C4' energy: -20.369
flat angles C4'-P-C4' energy: -13.403
flat angles P-C4'-P energy: -10.923
tors. eta vs tors. theta energy: -24.095
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 274
Temperature: 1.285714
Total energy: -243.485795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.485795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.604150 (E_RNA)
where:
Base-Base interactions energy: -173.421
where: short stacking energy: -62.232
Base-Backbone interact. energy: -0.974
local terms energy: -69.209305
where:
bonds (distance) C4'-P energy: -11.522
bonds (distance) P-C4' energy: -10.637
flat angles C4'-P-C4' energy: -17.010
flat angles P-C4'-P energy: -13.829
tors. eta vs tors. theta energy: -16.211
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -197.702771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.702771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.059509 (E_RNA)
where:
Base-Base interactions energy: -141.716
where: short stacking energy: -57.868
Base-Backbone interact. energy: -0.422
local terms energy: -59.921365
where:
bonds (distance) C4'-P energy: -9.930
bonds (distance) P-C4' energy: -16.526
flat angles C4'-P-C4' energy: -14.696
flat angles P-C4'-P energy: -2.435
tors. eta vs tors. theta energy: -16.335
Dist. restrs. and SS energy: 4.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -342.136206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.136206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.153285 (E_RNA)
where:
Base-Base interactions energy: -245.060
where: short stacking energy: -101.905
Base-Backbone interact. energy: -0.528
local terms energy: -96.564586
where:
bonds (distance) C4'-P energy: -18.441
bonds (distance) P-C4' energy: -11.725
flat angles C4'-P-C4' energy: -23.643
flat angles P-C4'-P energy: -15.967
tors. eta vs tors. theta energy: -26.789
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: 275
Temperature: 0.964286
Total energy: -320.099953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.099953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.263446 (E_RNA)
where:
Base-Base interactions energy: -223.295
where: short stacking energy: -89.555
Base-Backbone interact. energy: 1.586
local terms energy: -98.553613
where:
bonds (distance) C4'-P energy: -20.071
bonds (distance) P-C4' energy: -20.313
flat angles C4'-P-C4' energy: -21.888
flat angles P-C4'-P energy: -10.733
tors. eta vs tors. theta energy: -25.549
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: 3
=====================================
Write number: 275
Temperature: 1.028571
Total energy: -311.241852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.241852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.351902 (E_RNA)
where:
Base-Base interactions energy: -226.880
where: short stacking energy: -88.175
Base-Backbone interact. energy: -0.029
local terms energy: -84.443237
where:
bonds (distance) C4'-P energy: -17.244
bonds (distance) P-C4' energy: -19.826
flat angles C4'-P-C4' energy: -16.770
flat angles P-C4'-P energy: -13.712
tors. eta vs tors. theta energy: -16.891
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 275
Temperature: 1.092857
Total energy: -320.851551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.851551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.919285 (E_RNA)
where:
Base-Base interactions energy: -240.063
where: short stacking energy: -97.694
Base-Backbone interact. energy: -0.208
local terms energy: -80.648173
where:
bonds (distance) C4'-P energy: -15.575
bonds (distance) P-C4' energy: -12.129
flat angles C4'-P-C4' energy: -18.921
flat angles P-C4'-P energy: -9.942
tors. eta vs tors. theta energy: -24.083
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: 275
Temperature: 1.157143
Total energy: -310.646464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.646464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.904805 (E_RNA)
where:
Base-Base interactions energy: -219.543
where: short stacking energy: -91.073
Base-Backbone interact. energy: -0.704
local terms energy: -90.658535
where:
bonds (distance) C4'-P energy: -16.711
bonds (distance) P-C4' energy: -19.160
flat angles C4'-P-C4' energy: -19.545
flat angles P-C4'-P energy: -9.998
tors. eta vs tors. theta energy: -25.245
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: 6, replica: 6
=====================================
Write number: 275
Temperature: 1.221429
Total energy: -295.303443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.303443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.583715 (E_RNA)
where:
Base-Base interactions energy: -209.733
where: short stacking energy: -84.657
Base-Backbone interact. energy: -0.390
local terms energy: -85.460847
where:
bonds (distance) C4'-P energy: -15.345
bonds (distance) P-C4' energy: -16.362
flat angles C4'-P-C4' energy: -18.436
flat angles P-C4'-P energy: -12.507
tors. eta vs tors. theta energy: -22.811
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: 7, replica: 7
=====================================
Write number: 275
Temperature: 1.285714
Total energy: -206.200320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.200320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.820915 (E_RNA)
where:
Base-Base interactions energy: -142.959
where: short stacking energy: -51.464
Base-Backbone interact. energy: -0.247
local terms energy: -64.614570
where:
bonds (distance) C4'-P energy: -10.229
bonds (distance) P-C4' energy: -18.825
flat angles C4'-P-C4' energy: -19.764
flat angles P-C4'-P energy: -5.223
tors. eta vs tors. theta energy: -10.574
Dist. restrs. and SS energy: 1.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -211.685095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.685095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.916209 (E_RNA)
where:
Base-Base interactions energy: -139.062
where: short stacking energy: -61.145
Base-Backbone interact. energy: 0.939
local terms energy: -78.792249
where:
bonds (distance) C4'-P energy: -21.354
bonds (distance) P-C4' energy: -18.860
flat angles C4'-P-C4' energy: -17.878
flat angles P-C4'-P energy: -8.896
tors. eta vs tors. theta energy: -11.805
Dist. restrs. and SS energy: 5.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -337.667596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.667596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.736439 (E_RNA)
where:
Base-Base interactions energy: -239.088
where: short stacking energy: -98.321
Base-Backbone interact. energy: -0.962
local terms energy: -97.686456
where:
bonds (distance) C4'-P energy: -17.935
bonds (distance) P-C4' energy: -22.511
flat angles C4'-P-C4' energy: -22.869
flat angles P-C4'-P energy: -9.141
tors. eta vs tors. theta energy: -25.230
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 276
Temperature: 0.964286
Total energy: -324.634304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.634304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.660978 (E_RNA)
where:
Base-Base interactions energy: -236.416
where: short stacking energy: -98.061
Base-Backbone interact. energy: -1.362
local terms energy: -86.883132
where:
bonds (distance) C4'-P energy: -22.526
bonds (distance) P-C4' energy: -11.105
flat angles C4'-P-C4' energy: -12.497
flat angles P-C4'-P energy: -16.355
tors. eta vs tors. theta energy: -24.400
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: 276
Temperature: 1.028571
Total energy: -308.195678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.195678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.381839 (E_RNA)
where:
Base-Base interactions energy: -221.193
where: short stacking energy: -87.661
Base-Backbone interact. energy: -0.163
local terms energy: -87.026119
where:
bonds (distance) C4'-P energy: -19.752
bonds (distance) P-C4' energy: -19.588
flat angles C4'-P-C4' energy: -15.444
flat angles P-C4'-P energy: -10.865
tors. eta vs tors. theta energy: -21.377
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 276
Temperature: 1.092857
Total energy: -312.904397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.904397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.039302 (E_RNA)
where:
Base-Base interactions energy: -229.453
where: short stacking energy: -88.164
Base-Backbone interact. energy: 1.078
local terms energy: -84.664002
where:
bonds (distance) C4'-P energy: -15.065
bonds (distance) P-C4' energy: -16.281
flat angles C4'-P-C4' energy: -20.293
flat angles P-C4'-P energy: -10.894
tors. eta vs tors. theta energy: -22.130
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 276
Temperature: 1.157143
Total energy: -308.748914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.748914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.803241 (E_RNA)
where:
Base-Base interactions energy: -224.135
where: short stacking energy: -87.015
Base-Backbone interact. energy: -0.679
local terms energy: -83.988518
where:
bonds (distance) C4'-P energy: -18.668
bonds (distance) P-C4' energy: -12.475
flat angles C4'-P-C4' energy: -18.912
flat angles P-C4'-P energy: -13.238
tors. eta vs tors. theta energy: -20.695
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 276
Temperature: 1.221429
Total energy: -296.575116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.575116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.701679 (E_RNA)
where:
Base-Base interactions energy: -210.611
where: short stacking energy: -82.371
Base-Backbone interact. energy: -0.495
local terms energy: -85.595302
where:
bonds (distance) C4'-P energy: -12.499
bonds (distance) P-C4' energy: -13.960
flat angles C4'-P-C4' energy: -19.350
flat angles P-C4'-P energy: -16.118
tors. eta vs tors. theta energy: -23.667
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: 4
=====================================
Write number: 276
Temperature: 1.285714
Total energy: -222.267347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.267347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.774370 (E_RNA)
where:
Base-Base interactions energy: -152.042
where: short stacking energy: -63.956
Base-Backbone interact. energy: -0.674
local terms energy: -75.058276
where:
bonds (distance) C4'-P energy: -14.359
bonds (distance) P-C4' energy: -16.982
flat angles C4'-P-C4' energy: -15.904
flat angles P-C4'-P energy: -11.856
tors. eta vs tors. theta energy: -15.958
Dist. restrs. and SS energy: 5.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -220.245227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.245227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.500423 (E_RNA)
where:
Base-Base interactions energy: -151.692
where: short stacking energy: -56.651
Base-Backbone interact. energy: -0.458
local terms energy: -68.350200
where:
bonds (distance) C4'-P energy: -19.372
bonds (distance) P-C4' energy: -20.246
flat angles C4'-P-C4' energy: -5.243
flat angles P-C4'-P energy: -13.599
tors. eta vs tors. theta energy: -9.891
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -345.072015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.072015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.244872 (E_RNA)
where:
Base-Base interactions energy: -241.805
where: short stacking energy: -97.840
Base-Backbone interact. energy: -0.338
local terms energy: -103.101366
where:
bonds (distance) C4'-P energy: -17.807
bonds (distance) P-C4' energy: -21.424
flat angles C4'-P-C4' energy: -22.927
flat angles P-C4'-P energy: -14.344
tors. eta vs tors. theta energy: -26.599
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: 2
=====================================
Write number: 277
Temperature: 0.964286
Total energy: -324.876854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.876854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.876854 (E_RNA)
where:
Base-Base interactions energy: -243.976
where: short stacking energy: -97.063
Base-Backbone interact. energy: -0.776
local terms energy: -80.124412
where:
bonds (distance) C4'-P energy: -9.719
bonds (distance) P-C4' energy: -15.728
flat angles C4'-P-C4' energy: -19.370
flat angles P-C4'-P energy: -15.416
tors. eta vs tors. theta energy: -19.890
Dist. restrs. and SS energy: -0.000 (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: 277
Temperature: 1.028571
Total energy: -308.832461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.832461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.014232 (E_RNA)
where:
Base-Base interactions energy: -223.560
where: short stacking energy: -89.534
Base-Backbone interact. energy: -0.807
local terms energy: -84.647092
where:
bonds (distance) C4'-P energy: -12.799
bonds (distance) P-C4' energy: -21.993
flat angles C4'-P-C4' energy: -18.801
flat angles P-C4'-P energy: -9.853
tors. eta vs tors. theta energy: -21.201
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: 277
Temperature: 1.092857
Total energy: -312.644107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.644107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.766487 (E_RNA)
where:
Base-Base interactions energy: -227.335
where: short stacking energy: -86.146
Base-Backbone interact. energy: -1.235
local terms energy: -84.196219
where:
bonds (distance) C4'-P energy: -13.766
bonds (distance) P-C4' energy: -16.106
flat angles C4'-P-C4' energy: -16.548
flat angles P-C4'-P energy: -15.712
tors. eta vs tors. theta energy: -22.063
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: 5
=====================================
Write number: 277
Temperature: 1.157143
Total energy: -287.783996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.783996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.783996 (E_RNA)
where:
Base-Base interactions energy: -198.371
where: short stacking energy: -78.944
Base-Backbone interact. energy: -0.267
local terms energy: -89.145802
where:
bonds (distance) C4'-P energy: -18.761
bonds (distance) P-C4' energy: -15.248
flat angles C4'-P-C4' energy: -18.696
flat angles P-C4'-P energy: -16.987
tors. eta vs tors. theta energy: -19.454
Dist. restrs. and SS energy: 0.000 (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: 277
Temperature: 1.221429
Total energy: -293.993727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.993727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.198102 (E_RNA)
where:
Base-Base interactions energy: -218.213
where: short stacking energy: -67.140
Base-Backbone interact. energy: -1.480
local terms energy: -74.505629
where:
bonds (distance) C4'-P energy: -17.815
bonds (distance) P-C4' energy: -17.286
flat angles C4'-P-C4' energy: -14.575
flat angles P-C4'-P energy: -8.845
tors. eta vs tors. theta energy: -15.984
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: 7, replica: 4
=====================================
Write number: 277
Temperature: 1.285714
Total energy: -209.223997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.223997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.937732 (E_RNA)
where:
Base-Base interactions energy: -146.513
where: short stacking energy: -51.480
Base-Backbone interact. energy: 0.315
local terms energy: -63.739912
where:
bonds (distance) C4'-P energy: -14.885
bonds (distance) P-C4' energy: -14.301
flat angles C4'-P-C4' energy: -15.151
flat angles P-C4'-P energy: -9.029
tors. eta vs tors. theta energy: -10.373
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -222.915243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.915243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.280061 (E_RNA)
where:
Base-Base interactions energy: -157.455
where: short stacking energy: -56.150
Base-Backbone interact. energy: 1.105
local terms energy: -66.929484
where:
bonds (distance) C4'-P energy: -19.649
bonds (distance) P-C4' energy: -10.529
flat angles C4'-P-C4' energy: -11.819
flat angles P-C4'-P energy: -11.353
tors. eta vs tors. theta energy: -13.580
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -333.903457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.903457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.175415 (E_RNA)
where:
Base-Base interactions energy: -238.817
where: short stacking energy: -96.854
Base-Backbone interact. energy: -0.479
local terms energy: -94.879676
where:
bonds (distance) C4'-P energy: -18.349
bonds (distance) P-C4' energy: -18.722
flat angles C4'-P-C4' energy: -20.760
flat angles P-C4'-P energy: -15.285
tors. eta vs tors. theta energy: -21.764
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 278
Temperature: 0.964286
Total energy: -310.431993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.431993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.470333 (E_RNA)
where:
Base-Base interactions energy: -224.482
where: short stacking energy: -92.739
Base-Backbone interact. energy: -1.540
local terms energy: -84.448244
where:
bonds (distance) C4'-P energy: -15.003
bonds (distance) P-C4' energy: -18.419
flat angles C4'-P-C4' energy: -18.823
flat angles P-C4'-P energy: -12.235
tors. eta vs tors. theta energy: -19.968
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 278
Temperature: 1.028571
Total energy: -318.979013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.979013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.033995 (E_RNA)
where:
Base-Base interactions energy: -225.417
where: short stacking energy: -86.945
Base-Backbone interact. energy: -0.359
local terms energy: -93.258061
where:
bonds (distance) C4'-P energy: -14.498
bonds (distance) P-C4' energy: -17.534
flat angles C4'-P-C4' energy: -21.865
flat angles P-C4'-P energy: -16.933
tors. eta vs tors. theta energy: -22.428
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: 3
=====================================
Write number: 278
Temperature: 1.092857
Total energy: -302.303440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.303440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.435781 (E_RNA)
where:
Base-Base interactions energy: -215.403
where: short stacking energy: -82.020
Base-Backbone interact. energy: -1.461
local terms energy: -85.572000
where:
bonds (distance) C4'-P energy: -17.714
bonds (distance) P-C4' energy: -16.053
flat angles C4'-P-C4' energy: -17.216
flat angles P-C4'-P energy: -15.189
tors. eta vs tors. theta energy: -19.399
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: 8
=====================================
Write number: 278
Temperature: 1.157143
Total energy: -295.751726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.751726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.356109 (E_RNA)
where:
Base-Base interactions energy: -212.579
where: short stacking energy: -78.035
Base-Backbone interact. energy: -0.328
local terms energy: -83.449153
where:
bonds (distance) C4'-P energy: -17.579
bonds (distance) P-C4' energy: -17.057
flat angles C4'-P-C4' energy: -21.770
flat angles P-C4'-P energy: -7.159
tors. eta vs tors. theta energy: -19.884
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 278
Temperature: 1.221429
Total energy: -297.086412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.086412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.171774 (E_RNA)
where:
Base-Base interactions energy: -217.366
where: short stacking energy: -86.818
Base-Backbone interact. energy: 0.460
local terms energy: -80.265650
where:
bonds (distance) C4'-P energy: -13.853
bonds (distance) P-C4' energy: -15.420
flat angles C4'-P-C4' energy: -18.577
flat angles P-C4'-P energy: -12.998
tors. eta vs tors. theta energy: -19.418
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: 7
=====================================
Write number: 278
Temperature: 1.285714
Total energy: -220.521240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.521240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.981820 (E_RNA)
where:
Base-Base interactions energy: -161.998
where: short stacking energy: -60.944
Base-Backbone interact. energy: 3.776
local terms energy: -63.760657
where:
bonds (distance) C4'-P energy: -14.951
bonds (distance) P-C4' energy: -15.621
flat angles C4'-P-C4' energy: -16.821
flat angles P-C4'-P energy: -7.266
tors. eta vs tors. theta energy: -9.101
Dist. restrs. and SS energy: 1.461 (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: 4
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -213.979502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.979502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.168359 (E_RNA)
where:
Base-Base interactions energy: -157.600
where: short stacking energy: -53.079
Base-Backbone interact. energy: 1.022
local terms energy: -64.590401
where:
bonds (distance) C4'-P energy: -18.727
bonds (distance) P-C4' energy: -19.504
flat angles C4'-P-C4' energy: -11.523
flat angles P-C4'-P energy: -4.964
tors. eta vs tors. theta energy: -9.872
Dist. restrs. and SS energy: 7.189 (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: 1
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -345.687121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.687121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.688311 (E_RNA)
where:
Base-Base interactions energy: -252.884
where: short stacking energy: -101.184
Base-Backbone interact. energy: -0.429
local terms energy: -92.376065
where:
bonds (distance) C4'-P energy: -18.248
bonds (distance) P-C4' energy: -19.989
flat angles C4'-P-C4' energy: -19.002
flat angles P-C4'-P energy: -14.787
tors. eta vs tors. theta energy: -20.350
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: 6
=====================================
Write number: 279
Temperature: 0.964286
Total energy: -342.846925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.846925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.088300 (E_RNA)
where:
Base-Base interactions energy: -242.411
where: short stacking energy: -99.220
Base-Backbone interact. energy: -0.356
local terms energy: -100.320756
where:
bonds (distance) C4'-P energy: -17.550
bonds (distance) P-C4' energy: -17.917
flat angles C4'-P-C4' energy: -21.574
flat angles P-C4'-P energy: -17.617
tors. eta vs tors. theta energy: -25.663
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 279
Temperature: 1.028571
Total energy: -325.799142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.799142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.055712 (E_RNA)
where:
Base-Base interactions energy: -227.529
where: short stacking energy: -82.047
Base-Backbone interact. energy: -1.021
local terms energy: -97.506206
where:
bonds (distance) C4'-P energy: -22.204
bonds (distance) P-C4' energy: -20.121
flat angles C4'-P-C4' energy: -19.062
flat angles P-C4'-P energy: -12.200
tors. eta vs tors. theta energy: -23.918
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: 4, replica: 8
=====================================
Write number: 279
Temperature: 1.092857
Total energy: -308.898503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.898503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.012022 (E_RNA)
where:
Base-Base interactions energy: -220.628
where: short stacking energy: -77.508
Base-Backbone interact. energy: 0.632
local terms energy: -89.016242
where:
bonds (distance) C4'-P energy: -20.058
bonds (distance) P-C4' energy: -16.646
flat angles C4'-P-C4' energy: -21.985
flat angles P-C4'-P energy: -11.125
tors. eta vs tors. theta energy: -19.202
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: 3
=====================================
Write number: 279
Temperature: 1.157143
Total energy: -292.097279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.097279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.182962 (E_RNA)
where:
Base-Base interactions energy: -201.212
where: short stacking energy: -72.868
Base-Backbone interact. energy: -1.424
local terms energy: -89.547020
where:
bonds (distance) C4'-P energy: -17.877
bonds (distance) P-C4' energy: -17.742
flat angles C4'-P-C4' energy: -19.444
flat angles P-C4'-P energy: -17.808
tors. eta vs tors. theta energy: -16.675
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 279
Temperature: 1.221429
Total energy: -299.928743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.928743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.985113 (E_RNA)
where:
Base-Base interactions energy: -216.045
where: short stacking energy: -89.710
Base-Backbone interact. energy: -0.378
local terms energy: -83.562214
where:
bonds (distance) C4'-P energy: -14.097
bonds (distance) P-C4' energy: -17.673
flat angles C4'-P-C4' energy: -15.594
flat angles P-C4'-P energy: -16.090
tors. eta vs tors. theta energy: -20.108
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: 7, replica: 7
=====================================
Write number: 279
Temperature: 1.285714
Total energy: -221.487280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.487280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.775574 (E_RNA)
where:
Base-Base interactions energy: -161.978
where: short stacking energy: -65.775
Base-Backbone interact. energy: -0.977
local terms energy: -66.820249
where:
bonds (distance) C4'-P energy: -11.893
bonds (distance) P-C4' energy: -17.615
flat angles C4'-P-C4' energy: -17.753
flat angles P-C4'-P energy: -6.634
tors. eta vs tors. theta energy: -12.924
Dist. restrs. and SS energy: 8.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -187.947550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.947550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.791829 (E_RNA)
where:
Base-Base interactions energy: -129.439
where: short stacking energy: -55.344
Base-Backbone interact. energy: 1.969
local terms energy: -65.321764
where:
bonds (distance) C4'-P energy: -17.230
bonds (distance) P-C4' energy: -12.255
flat angles C4'-P-C4' energy: -15.357
flat angles P-C4'-P energy: -12.133
tors. eta vs tors. theta energy: -8.347
Dist. restrs. and SS energy: 4.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -330.469511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.469511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.566283 (E_RNA)
where:
Base-Base interactions energy: -234.147
where: short stacking energy: -97.028
Base-Backbone interact. energy: -0.224
local terms energy: -96.195346
where:
bonds (distance) C4'-P energy: -16.712
bonds (distance) P-C4' energy: -20.394
flat angles C4'-P-C4' energy: -19.297
flat angles P-C4'-P energy: -12.564
tors. eta vs tors. theta energy: -27.228
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: 280
Temperature: 0.964286
Total energy: -335.346517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.346517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.363347 (E_RNA)
where:
Base-Base interactions energy: -248.830
where: short stacking energy: -97.564
Base-Backbone interact. energy: -0.318
local terms energy: -86.215300
where:
bonds (distance) C4'-P energy: -19.599
bonds (distance) P-C4' energy: -14.419
flat angles C4'-P-C4' energy: -21.103
flat angles P-C4'-P energy: -8.545
tors. eta vs tors. theta energy: -22.549
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 280
Temperature: 1.028571
Total energy: -320.621514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.621514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.639057 (E_RNA)
where:
Base-Base interactions energy: -231.519
where: short stacking energy: -85.411
Base-Backbone interact. energy: 0.573
local terms energy: -89.692833
where:
bonds (distance) C4'-P energy: -13.303
bonds (distance) P-C4' energy: -21.149
flat angles C4'-P-C4' energy: -21.320
flat angles P-C4'-P energy: -11.353
tors. eta vs tors. theta energy: -22.568
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 280
Temperature: 1.092857
Total energy: -313.847170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.847170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.867821 (E_RNA)
where:
Base-Base interactions energy: -224.090
where: short stacking energy: -81.901
Base-Backbone interact. energy: -0.108
local terms energy: -89.669254
where:
bonds (distance) C4'-P energy: -15.724
bonds (distance) P-C4' energy: -18.794
flat angles C4'-P-C4' energy: -21.570
flat angles P-C4'-P energy: -12.762
tors. eta vs tors. theta energy: -20.819
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 280
Temperature: 1.157143
Total energy: -317.097065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.097065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.627790 (E_RNA)
where:
Base-Base interactions energy: -241.302
where: short stacking energy: -99.344
Base-Backbone interact. energy: -0.360
local terms energy: -75.965609
where:
bonds (distance) C4'-P energy: -8.642
bonds (distance) P-C4' energy: -17.156
flat angles C4'-P-C4' energy: -15.423
flat angles P-C4'-P energy: -11.875
tors. eta vs tors. theta energy: -22.871
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: 6, replica: 3
=====================================
Write number: 280
Temperature: 1.221429
Total energy: -278.913879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.913879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.166153 (E_RNA)
where:
Base-Base interactions energy: -191.866
where: short stacking energy: -79.259
Base-Backbone interact. energy: -0.633
local terms energy: -86.667411
where:
bonds (distance) C4'-P energy: -14.027
bonds (distance) P-C4' energy: -19.958
flat angles C4'-P-C4' energy: -22.848
flat angles P-C4'-P energy: -9.939
tors. eta vs tors. theta energy: -19.895
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: 7
=====================================
Write number: 280
Temperature: 1.285714
Total energy: -202.940859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.940859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.502097 (E_RNA)
where:
Base-Base interactions energy: -151.067
where: short stacking energy: -51.776
Base-Backbone interact. energy: -1.180
local terms energy: -54.254869
where:
bonds (distance) C4'-P energy: -21.466
bonds (distance) P-C4' energy: -10.389
flat angles C4'-P-C4' energy: -13.370
flat angles P-C4'-P energy: -2.644
tors. eta vs tors. theta energy: -6.385
Dist. restrs. and SS energy: 3.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -190.179179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.179179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.962438 (E_RNA)
where:
Base-Base interactions energy: -138.133
where: short stacking energy: -52.290
Base-Backbone interact. energy: -0.350
local terms energy: -57.479611
where:
bonds (distance) C4'-P energy: -15.898
bonds (distance) P-C4' energy: -8.950
flat angles C4'-P-C4' energy: -17.501
flat angles P-C4'-P energy: -10.545
tors. eta vs tors. theta energy: -4.586
Dist. restrs. and SS energy: 5.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -332.668991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.668991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.668991 (E_RNA)
where:
Base-Base interactions energy: -239.902
where: short stacking energy: -97.468
Base-Backbone interact. energy: -0.317
local terms energy: -92.449586
where:
bonds (distance) C4'-P energy: -13.942
bonds (distance) P-C4' energy: -20.637
flat angles C4'-P-C4' energy: -18.377
flat angles P-C4'-P energy: -14.874
tors. eta vs tors. theta energy: -24.620
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: 2, replica: 1
=====================================
Write number: 281
Temperature: 0.964286
Total energy: -328.123372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.123372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.184759 (E_RNA)
where:
Base-Base interactions energy: -243.983
where: short stacking energy: -92.953
Base-Backbone interact. energy: -0.052
local terms energy: -84.149686
where:
bonds (distance) C4'-P energy: -18.080
bonds (distance) P-C4' energy: -11.965
flat angles C4'-P-C4' energy: -16.005
flat angles P-C4'-P energy: -13.522
tors. eta vs tors. theta energy: -24.577
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 281
Temperature: 1.028571
Total energy: -318.611297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.611297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.918416 (E_RNA)
where:
Base-Base interactions energy: -225.281
where: short stacking energy: -79.494
Base-Backbone interact. energy: -0.039
local terms energy: -93.597758
where:
bonds (distance) C4'-P energy: -21.432
bonds (distance) P-C4' energy: -18.588
flat angles C4'-P-C4' energy: -20.796
flat angles P-C4'-P energy: -15.704
tors. eta vs tors. theta energy: -17.078
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: 5
=====================================
Write number: 281
Temperature: 1.092857
Total energy: -315.637502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.637502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.671451 (E_RNA)
where:
Base-Base interactions energy: -227.926
where: short stacking energy: -88.611
Base-Backbone interact. energy: -0.783
local terms energy: -86.962188
where:
bonds (distance) C4'-P energy: -18.983
bonds (distance) P-C4' energy: -13.883
flat angles C4'-P-C4' energy: -19.543
flat angles P-C4'-P energy: -14.580
tors. eta vs tors. theta energy: -19.974
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: 2
=====================================
Write number: 281
Temperature: 1.157143
Total energy: -319.840456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.840456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.855757 (E_RNA)
where:
Base-Base interactions energy: -230.439
where: short stacking energy: -97.103
Base-Backbone interact. energy: 0.474
local terms energy: -89.890175
where:
bonds (distance) C4'-P energy: -15.160
bonds (distance) P-C4' energy: -20.785
flat angles C4'-P-C4' energy: -17.933
flat angles P-C4'-P energy: -14.252
tors. eta vs tors. theta energy: -21.760
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: 281
Temperature: 1.221429
Total energy: -286.559058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.559058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.828592 (E_RNA)
where:
Base-Base interactions energy: -203.615
where: short stacking energy: -86.308
Base-Backbone interact. energy: -1.421
local terms energy: -81.793515
where:
bonds (distance) C4'-P energy: -17.405
bonds (distance) P-C4' energy: -20.173
flat angles C4'-P-C4' energy: -19.666
flat angles P-C4'-P energy: -9.680
tors. eta vs tors. theta energy: -14.871
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: 7, replica: 7
=====================================
Write number: 281
Temperature: 1.285714
Total energy: -200.240636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.240636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.806520 (E_RNA)
where:
Base-Base interactions energy: -136.364
where: short stacking energy: -47.088
Base-Backbone interact. energy: -0.513
local terms energy: -63.929236
where:
bonds (distance) C4'-P energy: -13.932
bonds (distance) P-C4' energy: -14.453
flat angles C4'-P-C4' energy: -15.893
flat angles P-C4'-P energy: -11.411
tors. eta vs tors. theta energy: -8.240
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: 4
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -202.353443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.353443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.196001 (E_RNA)
where:
Base-Base interactions energy: -135.515
where: short stacking energy: -48.991
Base-Backbone interact. energy: -0.328
local terms energy: -67.353595
where:
bonds (distance) C4'-P energy: -13.171
bonds (distance) P-C4' energy: -20.246
flat angles C4'-P-C4' energy: -19.476
flat angles P-C4'-P energy: -8.790
tors. eta vs tors. theta energy: -5.669
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -330.383785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.383785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.625159 (E_RNA)
where:
Base-Base interactions energy: -236.107
where: short stacking energy: -87.881
Base-Backbone interact. energy: 0.266
local terms energy: -94.783963
where:
bonds (distance) C4'-P energy: -16.672
bonds (distance) P-C4' energy: -22.821
flat angles C4'-P-C4' energy: -19.644
flat angles P-C4'-P energy: -10.395
tors. eta vs tors. theta energy: -25.252
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 282
Temperature: 0.964286
Total energy: -333.289150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.289150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.365911 (E_RNA)
where:
Base-Base interactions energy: -239.818
where: short stacking energy: -95.458
Base-Backbone interact. energy: -0.432
local terms energy: -93.115855
where:
bonds (distance) C4'-P energy: -18.946
bonds (distance) P-C4' energy: -20.418
flat angles C4'-P-C4' energy: -15.383
flat angles P-C4'-P energy: -14.195
tors. eta vs tors. theta energy: -24.173
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 282
Temperature: 1.028571
Total energy: -327.003880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.003880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.039855 (E_RNA)
where:
Base-Base interactions energy: -231.371
where: short stacking energy: -83.539
Base-Backbone interact. energy: 0.433
local terms energy: -96.101724
where:
bonds (distance) C4'-P energy: -20.270
bonds (distance) P-C4' energy: -19.526
flat angles C4'-P-C4' energy: -22.411
flat angles P-C4'-P energy: -12.305
tors. eta vs tors. theta energy: -21.589
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: 5
=====================================
Write number: 282
Temperature: 1.092857
Total energy: -308.672510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.672510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.903493 (E_RNA)
where:
Base-Base interactions energy: -218.537
where: short stacking energy: -80.056
Base-Backbone interact. energy: -1.116
local terms energy: -89.250301
where:
bonds (distance) C4'-P energy: -16.457
bonds (distance) P-C4' energy: -21.143
flat angles C4'-P-C4' energy: -20.331
flat angles P-C4'-P energy: -10.005
tors. eta vs tors. theta energy: -21.315
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 282
Temperature: 1.157143
Total energy: -311.670361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.670361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.748089 (E_RNA)
where:
Base-Base interactions energy: -226.931
where: short stacking energy: -84.498
Base-Backbone interact. energy: -0.470
local terms energy: -84.347296
where:
bonds (distance) C4'-P energy: -14.913
bonds (distance) P-C4' energy: -18.049
flat angles C4'-P-C4' energy: -17.044
flat angles P-C4'-P energy: -11.893
tors. eta vs tors. theta energy: -22.449
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 282
Temperature: 1.221429
Total energy: -291.119085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.119085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.190246 (E_RNA)
where:
Base-Base interactions energy: -215.736
where: short stacking energy: -84.373
Base-Backbone interact. energy: -0.714
local terms energy: -74.739954
where:
bonds (distance) C4'-P energy: -11.009
bonds (distance) P-C4' energy: -16.352
flat angles C4'-P-C4' energy: -17.385
flat angles P-C4'-P energy: -13.499
tors. eta vs tors. theta energy: -16.495
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: 4
=====================================
Write number: 282
Temperature: 1.285714
Total energy: -226.640749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.640749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.543139 (E_RNA)
where:
Base-Base interactions energy: -160.090
where: short stacking energy: -68.055
Base-Backbone interact. energy: -0.777
local terms energy: -72.677113
where:
bonds (distance) C4'-P energy: -12.650
bonds (distance) P-C4' energy: -19.410
flat angles C4'-P-C4' energy: -21.807
flat angles P-C4'-P energy: -8.103
tors. eta vs tors. theta energy: -10.707
Dist. restrs. and SS energy: 6.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -216.580541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.580541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.806067 (E_RNA)
where:
Base-Base interactions energy: -147.003
where: short stacking energy: -59.385
Base-Backbone interact. energy: -0.410
local terms energy: -73.392859
where:
bonds (distance) C4'-P energy: -15.672
bonds (distance) P-C4' energy: -12.166
flat angles C4'-P-C4' energy: -18.029
flat angles P-C4'-P energy: -10.063
tors. eta vs tors. theta energy: -17.463
Dist. restrs. and SS energy: 4.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -346.329021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.329021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.435227 (E_RNA)
where:
Base-Base interactions energy: -251.499
where: short stacking energy: -103.412
Base-Backbone interact. energy: -0.453
local terms energy: -94.482549
where:
bonds (distance) C4'-P energy: -23.015
bonds (distance) P-C4' energy: -17.727
flat angles C4'-P-C4' energy: -20.625
flat angles P-C4'-P energy: -9.666
tors. eta vs tors. theta energy: -23.449
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: 283
Temperature: 0.964286
Total energy: -334.443484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.443484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.479220 (E_RNA)
where:
Base-Base interactions energy: -235.344
where: short stacking energy: -91.552
Base-Backbone interact. energy: 0.743
local terms energy: -99.878130
where:
bonds (distance) C4'-P energy: -21.541
bonds (distance) P-C4' energy: -21.055
flat angles C4'-P-C4' energy: -20.873
flat angles P-C4'-P energy: -11.029
tors. eta vs tors. theta energy: -25.381
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 283
Temperature: 1.028571
Total energy: -308.820184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.820184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.935303 (E_RNA)
where:
Base-Base interactions energy: -227.660
where: short stacking energy: -88.534
Base-Backbone interact. energy: -0.495
local terms energy: -80.780927
where:
bonds (distance) C4'-P energy: -14.374
bonds (distance) P-C4' energy: -16.982
flat angles C4'-P-C4' energy: -18.139
flat angles P-C4'-P energy: -10.151
tors. eta vs tors. theta energy: -21.134
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 283
Temperature: 1.092857
Total energy: -319.611576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.611576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.666026 (E_RNA)
where:
Base-Base interactions energy: -222.229
where: short stacking energy: -85.651
Base-Backbone interact. energy: 0.343
local terms energy: -97.780178
where:
bonds (distance) C4'-P energy: -18.084
bonds (distance) P-C4' energy: -20.457
flat angles C4'-P-C4' energy: -20.128
flat angles P-C4'-P energy: -13.334
tors. eta vs tors. theta energy: -25.777
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: 5
=====================================
Write number: 283
Temperature: 1.157143
Total energy: -299.063592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.063592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.167615 (E_RNA)
where:
Base-Base interactions energy: -206.333
where: short stacking energy: -79.910
Base-Backbone interact. energy: -1.055
local terms energy: -91.779978
where:
bonds (distance) C4'-P energy: -19.450
bonds (distance) P-C4' energy: -18.211
flat angles C4'-P-C4' energy: -18.278
flat angles P-C4'-P energy: -15.619
tors. eta vs tors. theta energy: -20.222
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: 3
=====================================
Write number: 283
Temperature: 1.221429
Total energy: -290.695228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.695228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.044602 (E_RNA)
where:
Base-Base interactions energy: -209.959
where: short stacking energy: -76.495
Base-Backbone interact. energy: -0.561
local terms energy: -80.524533
where:
bonds (distance) C4'-P energy: -14.784
bonds (distance) P-C4' energy: -19.915
flat angles C4'-P-C4' energy: -14.943
flat angles P-C4'-P energy: -11.460
tors. eta vs tors. theta energy: -19.422
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 283
Temperature: 1.285714
Total energy: -222.443155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.443155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.737592 (E_RNA)
where:
Base-Base interactions energy: -154.493
where: short stacking energy: -63.432
Base-Backbone interact. energy: -1.103
local terms energy: -74.140807
where:
bonds (distance) C4'-P energy: -19.679
bonds (distance) P-C4' energy: -15.133
flat angles C4'-P-C4' energy: -17.983
flat angles P-C4'-P energy: -8.685
tors. eta vs tors. theta energy: -12.660
Dist. restrs. and SS energy: 7.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -229.193626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.193626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.627499 (E_RNA)
where:
Base-Base interactions energy: -162.936
where: short stacking energy: -69.470
Base-Backbone interact. energy: -0.529
local terms energy: -72.162111
where:
bonds (distance) C4'-P energy: -12.905
bonds (distance) P-C4' energy: -19.176
flat angles C4'-P-C4' energy: -15.921
flat angles P-C4'-P energy: -8.567
tors. eta vs tors. theta energy: -15.593
Dist. restrs. and SS energy: 6.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -331.834381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.834381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.891446 (E_RNA)
where:
Base-Base interactions energy: -239.007
where: short stacking energy: -90.014
Base-Backbone interact. energy: 0.621
local terms energy: -93.505356
where:
bonds (distance) C4'-P energy: -17.064
bonds (distance) P-C4' energy: -21.045
flat angles C4'-P-C4' energy: -16.428
flat angles P-C4'-P energy: -15.971
tors. eta vs tors. theta energy: -22.998
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: 284
Temperature: 0.964286
Total energy: -338.699584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.699584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.023573 (E_RNA)
where:
Base-Base interactions energy: -251.797
where: short stacking energy: -103.869
Base-Backbone interact. energy: -0.277
local terms energy: -86.949219
where:
bonds (distance) C4'-P energy: -15.635
bonds (distance) P-C4' energy: -17.603
flat angles C4'-P-C4' energy: -19.209
flat angles P-C4'-P energy: -13.493
tors. eta vs tors. theta energy: -21.010
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: 3, replica: 2
=====================================
Write number: 284
Temperature: 1.028571
Total energy: -319.318612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.318612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.334550 (E_RNA)
where:
Base-Base interactions energy: -244.620
where: short stacking energy: -104.202
Base-Backbone interact. energy: 0.738
local terms energy: -75.452289
where:
bonds (distance) C4'-P energy: -16.549
bonds (distance) P-C4' energy: -5.278
flat angles C4'-P-C4' energy: -14.111
flat angles P-C4'-P energy: -13.021
tors. eta vs tors. theta energy: -26.494
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 284
Temperature: 1.092857
Total energy: -306.056815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.056815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.074043 (E_RNA)
where:
Base-Base interactions energy: -224.813
where: short stacking energy: -84.186
Base-Backbone interact. energy: -0.234
local terms energy: -81.026917
where:
bonds (distance) C4'-P energy: -18.358
bonds (distance) P-C4' energy: -15.788
flat angles C4'-P-C4' energy: -14.484
flat angles P-C4'-P energy: -10.620
tors. eta vs tors. theta energy: -21.777
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: 284
Temperature: 1.157143
Total energy: -303.029726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.029726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.417235 (E_RNA)
where:
Base-Base interactions energy: -214.943
where: short stacking energy: -82.401
Base-Backbone interact. energy: -0.363
local terms energy: -88.110591
where:
bonds (distance) C4'-P energy: -19.003
bonds (distance) P-C4' energy: -19.477
flat angles C4'-P-C4' energy: -15.091
flat angles P-C4'-P energy: -15.981
tors. eta vs tors. theta energy: -18.558
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: 5
=====================================
Write number: 284
Temperature: 1.221429
Total energy: -294.101179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.101179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.153850 (E_RNA)
where:
Base-Base interactions energy: -219.232
where: short stacking energy: -85.629
Base-Backbone interact. energy: -1.071
local terms energy: -73.851274
where:
bonds (distance) C4'-P energy: -17.571
bonds (distance) P-C4' energy: -11.403
flat angles C4'-P-C4' energy: -16.873
flat angles P-C4'-P energy: -9.457
tors. eta vs tors. theta energy: -18.547
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 284
Temperature: 1.285714
Total energy: -251.295547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.295547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.308490 (E_RNA)
where:
Base-Base interactions energy: -169.312
where: short stacking energy: -81.309
Base-Backbone interact. energy: -0.561
local terms energy: -83.436320
where:
bonds (distance) C4'-P energy: -17.112
bonds (distance) P-C4' energy: -21.080
flat angles C4'-P-C4' energy: -13.991
flat angles P-C4'-P energy: -10.667
tors. eta vs tors. theta energy: -20.587
Dist. restrs. and SS energy: 2.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -217.762608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.762608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.041607 (E_RNA)
where:
Base-Base interactions energy: -153.437
where: short stacking energy: -61.782
Base-Backbone interact. energy: -0.821
local terms energy: -66.782811
where:
bonds (distance) C4'-P energy: -19.876
bonds (distance) P-C4' energy: -12.289
flat angles C4'-P-C4' energy: -13.812
flat angles P-C4'-P energy: -7.339
tors. eta vs tors. theta energy: -13.467
Dist. restrs. and SS energy: 3.279 (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: 8
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -334.443098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.443098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.602185 (E_RNA)
where:
Base-Base interactions energy: -239.147
where: short stacking energy: -89.874
Base-Backbone interact. energy: 0.038
local terms energy: -95.493153
where:
bonds (distance) C4'-P energy: -14.542
bonds (distance) P-C4' energy: -21.081
flat angles C4'-P-C4' energy: -22.923
flat angles P-C4'-P energy: -12.731
tors. eta vs tors. theta energy: -24.215
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: 1
=====================================
Write number: 285
Temperature: 0.964286
Total energy: -325.854872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.854872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.984151 (E_RNA)
where:
Base-Base interactions energy: -244.596
where: short stacking energy: -92.161
Base-Backbone interact. energy: -1.618
local terms energy: -79.769949
where:
bonds (distance) C4'-P energy: -14.118
bonds (distance) P-C4' energy: -15.456
flat angles C4'-P-C4' energy: -14.574
flat angles P-C4'-P energy: -13.971
tors. eta vs tors. theta energy: -21.651
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: 2
=====================================
Write number: 285
Temperature: 1.028571
Total energy: -316.773128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.773128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.782501 (E_RNA)
where:
Base-Base interactions energy: -222.064
where: short stacking energy: -95.864
Base-Backbone interact. energy: 1.150
local terms energy: -95.868586
where:
bonds (distance) C4'-P energy: -17.581
bonds (distance) P-C4' energy: -20.216
flat angles C4'-P-C4' energy: -22.440
flat angles P-C4'-P energy: -10.300
tors. eta vs tors. theta energy: -25.332
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: 6
=====================================
Write number: 285
Temperature: 1.092857
Total energy: -323.010546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.010546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.065529 (E_RNA)
where:
Base-Base interactions energy: -230.568
where: short stacking energy: -88.112
Base-Backbone interact. energy: -0.633
local terms energy: -91.864517
where:
bonds (distance) C4'-P energy: -15.780
bonds (distance) P-C4' energy: -19.011
flat angles C4'-P-C4' energy: -21.270
flat angles P-C4'-P energy: -15.146
tors. eta vs tors. theta energy: -20.657
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: 3
=====================================
Write number: 285
Temperature: 1.157143
Total energy: -296.983810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.983810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.365797 (E_RNA)
where:
Base-Base interactions energy: -212.722
where: short stacking energy: -85.246
Base-Backbone interact. energy: -0.244
local terms energy: -84.400150
where:
bonds (distance) C4'-P energy: -14.825
bonds (distance) P-C4' energy: -19.862
flat angles C4'-P-C4' energy: -15.182
flat angles P-C4'-P energy: -12.865
tors. eta vs tors. theta energy: -21.666
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: 6, replica: 5
=====================================
Write number: 285
Temperature: 1.221429
Total energy: -289.579801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.579801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.653451 (E_RNA)
where:
Base-Base interactions energy: -204.761
where: short stacking energy: -86.772
Base-Backbone interact. energy: -0.440
local terms energy: -84.451840
where:
bonds (distance) C4'-P energy: -14.136
bonds (distance) P-C4' energy: -21.590
flat angles C4'-P-C4' energy: -17.936
flat angles P-C4'-P energy: -9.762
tors. eta vs tors. theta energy: -21.028
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: 7
=====================================
Write number: 285
Temperature: 1.285714
Total energy: -211.597297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.597297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.439929 (E_RNA)
where:
Base-Base interactions energy: -150.722
where: short stacking energy: -57.512
Base-Backbone interact. energy: 0.072
local terms energy: -68.790537
where:
bonds (distance) C4'-P energy: -16.118
bonds (distance) P-C4' energy: -11.908
flat angles C4'-P-C4' energy: -16.458
flat angles P-C4'-P energy: -10.925
tors. eta vs tors. theta energy: -13.381
Dist. restrs. and SS energy: 7.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -208.712749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.712749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.595429 (E_RNA)
where:
Base-Base interactions energy: -160.851
where: short stacking energy: -62.263
Base-Backbone interact. energy: -0.847
local terms energy: -51.897133
where:
bonds (distance) C4'-P energy: -15.506
bonds (distance) P-C4' energy: -9.927
flat angles C4'-P-C4' energy: -10.693
flat angles P-C4'-P energy: -7.458
tors. eta vs tors. theta energy: -8.313
Dist. restrs. and SS energy: 4.883 (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: 1
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -343.617769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.617769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.617769 (E_RNA)
where:
Base-Base interactions energy: -255.119
where: short stacking energy: -98.636
Base-Backbone interact. energy: -0.561
local terms energy: -87.937676
where:
bonds (distance) C4'-P energy: -17.210
bonds (distance) P-C4' energy: -21.366
flat angles C4'-P-C4' energy: -14.071
flat angles P-C4'-P energy: -10.572
tors. eta vs tors. theta energy: -24.718
Dist. restrs. and SS energy: -0.000 (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: 286
Temperature: 0.964286
Total energy: -324.106152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.106152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.192476 (E_RNA)
where:
Base-Base interactions energy: -233.715
where: short stacking energy: -78.003
Base-Backbone interact. energy: 0.529
local terms energy: -91.006452
where:
bonds (distance) C4'-P energy: -16.345
bonds (distance) P-C4' energy: -21.959
flat angles C4'-P-C4' energy: -20.919
flat angles P-C4'-P energy: -7.193
tors. eta vs tors. theta energy: -24.591
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: 6
=====================================
Write number: 286
Temperature: 1.028571
Total energy: -327.452798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.452798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.543391 (E_RNA)
where:
Base-Base interactions energy: -237.626
where: short stacking energy: -91.010
Base-Backbone interact. energy: 0.690
local terms energy: -90.608302
where:
bonds (distance) C4'-P energy: -17.019
bonds (distance) P-C4' energy: -19.948
flat angles C4'-P-C4' energy: -19.707
flat angles P-C4'-P energy: -11.752
tors. eta vs tors. theta energy: -22.182
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: 286
Temperature: 1.092857
Total energy: -312.521478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.521478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.544650 (E_RNA)
where:
Base-Base interactions energy: -214.124
where: short stacking energy: -78.962
Base-Backbone interact. energy: -0.410
local terms energy: -98.010845
where:
bonds (distance) C4'-P energy: -16.110
bonds (distance) P-C4' energy: -22.228
flat angles C4'-P-C4' energy: -20.685
flat angles P-C4'-P energy: -16.896
tors. eta vs tors. theta energy: -22.092
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: 5
=====================================
Write number: 286
Temperature: 1.157143
Total energy: -291.916961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.916961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.013659 (E_RNA)
where:
Base-Base interactions energy: -214.464
where: short stacking energy: -81.886
Base-Backbone interact. energy: -0.319
local terms energy: -77.231322
where:
bonds (distance) C4'-P energy: -17.718
bonds (distance) P-C4' energy: -20.953
flat angles C4'-P-C4' energy: -11.675
flat angles P-C4'-P energy: -12.077
tors. eta vs tors. theta energy: -14.809
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 286
Temperature: 1.221429
Total energy: -293.356027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.356027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.540362 (E_RNA)
where:
Base-Base interactions energy: -214.889
where: short stacking energy: -79.985
Base-Backbone interact. energy: -0.677
local terms energy: -77.974687
where:
bonds (distance) C4'-P energy: -19.162
bonds (distance) P-C4' energy: -15.050
flat angles C4'-P-C4' energy: -17.999
flat angles P-C4'-P energy: -10.031
tors. eta vs tors. theta energy: -15.734
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: 4
=====================================
Write number: 286
Temperature: 1.285714
Total energy: -218.584301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.584301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.303638 (E_RNA)
where:
Base-Base interactions energy: -149.865
where: short stacking energy: -57.359
Base-Backbone interact. energy: -0.374
local terms energy: -72.064457
where:
bonds (distance) C4'-P energy: -17.799
bonds (distance) P-C4' energy: -13.692
flat angles C4'-P-C4' energy: -15.717
flat angles P-C4'-P energy: -16.396
tors. eta vs tors. theta energy: -8.461
Dist. restrs. and SS energy: 3.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -212.790109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.790109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.623364 (E_RNA)
where:
Base-Base interactions energy: -155.431
where: short stacking energy: -59.074
Base-Backbone interact. energy: 0.770
local terms energy: -60.962370
where:
bonds (distance) C4'-P energy: -14.227
bonds (distance) P-C4' energy: -12.473
flat angles C4'-P-C4' energy: -18.222
flat angles P-C4'-P energy: -3.700
tors. eta vs tors. theta energy: -12.339
Dist. restrs. and SS energy: 2.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -342.790337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.790337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.812758 (E_RNA)
where:
Base-Base interactions energy: -258.488
where: short stacking energy: -101.853
Base-Backbone interact. energy: -0.333
local terms energy: -83.991624
where:
bonds (distance) C4'-P energy: -16.282
bonds (distance) P-C4' energy: -18.339
flat angles C4'-P-C4' energy: -14.933
flat angles P-C4'-P energy: -11.739
tors. eta vs tors. theta energy: -22.699
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: 6
=====================================
Write number: 287
Temperature: 0.964286
Total energy: -328.949116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.949116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.020284 (E_RNA)
where:
Base-Base interactions energy: -233.441
where: short stacking energy: -92.248
Base-Backbone interact. energy: 2.773
local terms energy: -98.352949
where:
bonds (distance) C4'-P energy: -14.930
bonds (distance) P-C4' energy: -23.697
flat angles C4'-P-C4' energy: -19.701
flat angles P-C4'-P energy: -14.989
tors. eta vs tors. theta energy: -25.036
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: 8
=====================================
Write number: 287
Temperature: 1.028571
Total energy: -325.118909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.118909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.193262 (E_RNA)
where:
Base-Base interactions energy: -225.104
where: short stacking energy: -83.456
Base-Backbone interact. energy: 2.211
local terms energy: -102.300759
where:
bonds (distance) C4'-P energy: -20.032
bonds (distance) P-C4' energy: -21.218
flat angles C4'-P-C4' energy: -21.209
flat angles P-C4'-P energy: -15.483
tors. eta vs tors. theta energy: -24.360
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: 287
Temperature: 1.092857
Total energy: -301.477813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.477813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.515230 (E_RNA)
where:
Base-Base interactions energy: -215.290
where: short stacking energy: -78.137
Base-Backbone interact. energy: -0.205
local terms energy: -86.020165
where:
bonds (distance) C4'-P energy: -16.973
bonds (distance) P-C4' energy: -12.461
flat angles C4'-P-C4' energy: -18.750
flat angles P-C4'-P energy: -14.654
tors. eta vs tors. theta energy: -23.181
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: 287
Temperature: 1.157143
Total energy: -308.633972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.633972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.733902 (E_RNA)
where:
Base-Base interactions energy: -224.497
where: short stacking energy: -85.953
Base-Backbone interact. energy: -0.963
local terms energy: -83.274651
where:
bonds (distance) C4'-P energy: -21.153
bonds (distance) P-C4' energy: -17.853
flat angles C4'-P-C4' energy: -17.933
flat angles P-C4'-P energy: -8.752
tors. eta vs tors. theta energy: -17.583
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: 3
=====================================
Write number: 287
Temperature: 1.221429
Total energy: -292.416662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.416662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.651008 (E_RNA)
where:
Base-Base interactions energy: -205.905
where: short stacking energy: -80.621
Base-Backbone interact. energy: -0.511
local terms energy: -86.235102
where:
bonds (distance) C4'-P energy: -15.745
bonds (distance) P-C4' energy: -18.803
flat angles C4'-P-C4' energy: -15.851
flat angles P-C4'-P energy: -12.062
tors. eta vs tors. theta energy: -23.774
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: 4
=====================================
Write number: 287
Temperature: 1.285714
Total energy: -224.135329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.135329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.432880 (E_RNA)
where:
Base-Base interactions energy: -158.083
where: short stacking energy: -60.556
Base-Backbone interact. energy: -0.447
local terms energy: -70.902633
where:
bonds (distance) C4'-P energy: -14.693
bonds (distance) P-C4' energy: -16.899
flat angles C4'-P-C4' energy: -15.577
flat angles P-C4'-P energy: -10.776
tors. eta vs tors. theta energy: -12.957
Dist. restrs. and SS energy: 5.298 (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: 7
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -220.834876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.834876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.236813 (E_RNA)
where:
Base-Base interactions energy: -149.728
where: short stacking energy: -49.784
Base-Backbone interact. energy: -1.396
local terms energy: -72.113412
where:
bonds (distance) C4'-P energy: -13.930
bonds (distance) P-C4' energy: -21.191
flat angles C4'-P-C4' energy: -16.200
flat angles P-C4'-P energy: -7.606
tors. eta vs tors. theta energy: -13.187
Dist. restrs. and SS energy: 2.402 (S_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: 288
Temperature: 0.900000
Total energy: -331.502166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.502166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.736485 (E_RNA)
where:
Base-Base interactions energy: -248.679
where: short stacking energy: -93.724
Base-Backbone interact. energy: 1.446
local terms energy: -84.503708
where:
bonds (distance) C4'-P energy: -16.494
bonds (distance) P-C4' energy: -16.452
flat angles C4'-P-C4' energy: -16.555
flat angles P-C4'-P energy: -12.924
tors. eta vs tors. theta energy: -22.079
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: 1
=====================================
Write number: 288
Temperature: 0.964286
Total energy: -345.942049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.942049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.956281 (E_RNA)
where:
Base-Base interactions energy: -247.473
where: short stacking energy: -92.942
Base-Backbone interact. energy: -0.717
local terms energy: -97.766026
where:
bonds (distance) C4'-P energy: -19.472
bonds (distance) P-C4' energy: -20.070
flat angles C4'-P-C4' energy: -22.676
flat angles P-C4'-P energy: -14.110
tors. eta vs tors. theta energy: -21.438
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: 2
=====================================
Write number: 288
Temperature: 1.028571
Total energy: -314.660507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.660507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.869270 (E_RNA)
where:
Base-Base interactions energy: -226.881
where: short stacking energy: -95.375
Base-Backbone interact. energy: -0.817
local terms energy: -87.171887
where:
bonds (distance) C4'-P energy: -15.356
bonds (distance) P-C4' energy: -14.791
flat angles C4'-P-C4' energy: -22.704
flat angles P-C4'-P energy: -10.676
tors. eta vs tors. theta energy: -23.645
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: 288
Temperature: 1.092857
Total energy: -312.641579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.641579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.835356 (E_RNA)
where:
Base-Base interactions energy: -220.224
where: short stacking energy: -88.143
Base-Backbone interact. energy: -0.061
local terms energy: -92.550967
where:
bonds (distance) C4'-P energy: -14.981
bonds (distance) P-C4' energy: -18.965
flat angles C4'-P-C4' energy: -22.929
flat angles P-C4'-P energy: -13.160
tors. eta vs tors. theta energy: -22.516
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: 5
=====================================
Write number: 288
Temperature: 1.157143
Total energy: -310.149999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.149999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.220741 (E_RNA)
where:
Base-Base interactions energy: -234.726
where: short stacking energy: -83.777
Base-Backbone interact. energy: 0.721
local terms energy: -76.215248
where:
bonds (distance) C4'-P energy: -10.078
bonds (distance) P-C4' energy: -16.314
flat angles C4'-P-C4' energy: -19.901
flat angles P-C4'-P energy: -10.049
tors. eta vs tors. theta energy: -19.874
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: 3
=====================================
Write number: 288
Temperature: 1.221429
Total energy: -286.974593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.974593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.125873 (E_RNA)
where:
Base-Base interactions energy: -213.650
where: short stacking energy: -84.221
Base-Backbone interact. energy: -1.100
local terms energy: -72.375598
where:
bonds (distance) C4'-P energy: -17.276
bonds (distance) P-C4' energy: -17.829
flat angles C4'-P-C4' energy: -11.126
flat angles P-C4'-P energy: -5.611
tors. eta vs tors. theta energy: -20.534
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: 7, replica: 4
=====================================
Write number: 288
Temperature: 1.285714
Total energy: -221.682758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.682758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.175645 (E_RNA)
where:
Base-Base interactions energy: -158.561
where: short stacking energy: -57.655
Base-Backbone interact. energy: -1.427
local terms energy: -63.188182
where:
bonds (distance) C4'-P energy: -12.638
bonds (distance) P-C4' energy: -16.941
flat angles C4'-P-C4' energy: -14.558
flat angles P-C4'-P energy: -10.029
tors. eta vs tors. theta energy: -9.022
Dist. restrs. and SS energy: 1.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -219.644477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.644477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.544955 (E_RNA)
where:
Base-Base interactions energy: -154.800
where: short stacking energy: -63.289
Base-Backbone interact. energy: 1.397
local terms energy: -71.142414
where:
bonds (distance) C4'-P energy: -10.397
bonds (distance) P-C4' energy: -11.807
flat angles C4'-P-C4' energy: -15.203
flat angles P-C4'-P energy: -17.571
tors. eta vs tors. theta energy: -16.164
Dist. restrs. and SS energy: 4.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -343.272775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.272775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.311098 (E_RNA)
where:
Base-Base interactions energy: -248.336
where: short stacking energy: -98.987
Base-Backbone interact. energy: -0.227
local terms energy: -94.748686
where:
bonds (distance) C4'-P energy: -21.311
bonds (distance) P-C4' energy: -18.480
flat angles C4'-P-C4' energy: -20.331
flat angles P-C4'-P energy: -13.702
tors. eta vs tors. theta energy: -20.926
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: 289
Temperature: 0.964286
Total energy: -318.336193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.336193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.414525 (E_RNA)
where:
Base-Base interactions energy: -225.836
where: short stacking energy: -89.318
Base-Backbone interact. energy: 1.574
local terms energy: -94.152948
where:
bonds (distance) C4'-P energy: -20.978
bonds (distance) P-C4' energy: -17.906
flat angles C4'-P-C4' energy: -16.345
flat angles P-C4'-P energy: -14.421
tors. eta vs tors. theta energy: -24.503
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: 1
=====================================
Write number: 289
Temperature: 1.028571
Total energy: -308.941762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.941762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.130961 (E_RNA)
where:
Base-Base interactions energy: -222.501
where: short stacking energy: -89.605
Base-Backbone interact. energy: -0.285
local terms energy: -86.345524
where:
bonds (distance) C4'-P energy: -18.152
bonds (distance) P-C4' energy: -17.386
flat angles C4'-P-C4' energy: -21.434
flat angles P-C4'-P energy: -10.458
tors. eta vs tors. theta energy: -18.916
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: 4, replica: 5
=====================================
Write number: 289
Temperature: 1.092857
Total energy: -286.209622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.209622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.343119 (E_RNA)
where:
Base-Base interactions energy: -194.920
where: short stacking energy: -70.340
Base-Backbone interact. energy: -0.821
local terms energy: -90.602127
where:
bonds (distance) C4'-P energy: -20.242
bonds (distance) P-C4' energy: -20.588
flat angles C4'-P-C4' energy: -17.103
flat angles P-C4'-P energy: -13.207
tors. eta vs tors. theta energy: -19.462
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 289
Temperature: 1.157143
Total energy: -289.521227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.521227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.681542 (E_RNA)
where:
Base-Base interactions energy: -211.846
where: short stacking energy: -87.104
Base-Backbone interact. energy: 3.521
local terms energy: -81.356281
where:
bonds (distance) C4'-P energy: -20.478
bonds (distance) P-C4' energy: -11.126
flat angles C4'-P-C4' energy: -17.093
flat angles P-C4'-P energy: -11.077
tors. eta vs tors. theta energy: -21.582
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 289
Temperature: 1.221429
Total energy: -287.352059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.352059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.755915 (E_RNA)
where:
Base-Base interactions energy: -214.479
where: short stacking energy: -85.257
Base-Backbone interact. energy: -0.582
local terms energy: -72.695056
where:
bonds (distance) C4'-P energy: -15.452
bonds (distance) P-C4' energy: -13.687
flat angles C4'-P-C4' energy: -15.600
flat angles P-C4'-P energy: -10.479
tors. eta vs tors. theta energy: -17.477
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 289
Temperature: 1.285714
Total energy: -198.108818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.108818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.574889 (E_RNA)
where:
Base-Base interactions energy: -133.998
where: short stacking energy: -50.912
Base-Backbone interact. energy: 0.011
local terms energy: -68.587282
where:
bonds (distance) C4'-P energy: -14.177
bonds (distance) P-C4' energy: -15.201
flat angles C4'-P-C4' energy: -19.362
flat angles P-C4'-P energy: -9.806
tors. eta vs tors. theta energy: -10.041
Dist. restrs. and SS energy: 4.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -174.127889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.127889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.917719 (E_RNA)
where:
Base-Base interactions energy: -125.649
where: short stacking energy: -50.811
Base-Backbone interact. energy: -1.194
local terms energy: -52.074661
where:
bonds (distance) C4'-P energy: -17.285
bonds (distance) P-C4' energy: -13.164
flat angles C4'-P-C4' energy: -16.169
flat angles P-C4'-P energy: -1.339
tors. eta vs tors. theta energy: -4.118
Dist. restrs. and SS energy: 4.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -327.794050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.794050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.907629 (E_RNA)
where:
Base-Base interactions energy: -234.422
where: short stacking energy: -91.365
Base-Backbone interact. energy: -1.018
local terms energy: -92.467493
where:
bonds (distance) C4'-P energy: -19.878
bonds (distance) P-C4' energy: -17.937
flat angles C4'-P-C4' energy: -22.388
flat angles P-C4'-P energy: -10.737
tors. eta vs tors. theta energy: -21.528
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: 6
=====================================
Write number: 290
Temperature: 0.964286
Total energy: -328.680920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.680920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.869901 (E_RNA)
where:
Base-Base interactions energy: -238.575
where: short stacking energy: -98.575
Base-Backbone interact. energy: 3.272
local terms energy: -93.566280
where:
bonds (distance) C4'-P energy: -18.122
bonds (distance) P-C4' energy: -17.631
flat angles C4'-P-C4' energy: -21.668
flat angles P-C4'-P energy: -14.012
tors. eta vs tors. theta energy: -22.134
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 290
Temperature: 1.028571
Total energy: -301.210188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.210188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.333352 (E_RNA)
where:
Base-Base interactions energy: -212.020
where: short stacking energy: -77.279
Base-Backbone interact. energy: -0.523
local terms energy: -88.790092
where:
bonds (distance) C4'-P energy: -17.568
bonds (distance) P-C4' energy: -19.838
flat angles C4'-P-C4' energy: -20.350
flat angles P-C4'-P energy: -13.480
tors. eta vs tors. theta energy: -17.555
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: 1
=====================================
Write number: 290
Temperature: 1.092857
Total energy: -293.490188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.490188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.511940 (E_RNA)
where:
Base-Base interactions energy: -216.211
where: short stacking energy: -83.945
Base-Backbone interact. energy: -0.138
local terms energy: -77.162194
where:
bonds (distance) C4'-P energy: -2.439
bonds (distance) P-C4' energy: -19.085
flat angles C4'-P-C4' energy: -18.893
flat angles P-C4'-P energy: -14.697
tors. eta vs tors. theta energy: -22.048
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: 290
Temperature: 1.157143
Total energy: -309.017739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.017739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.249557 (E_RNA)
where:
Base-Base interactions energy: -213.294
where: short stacking energy: -88.828
Base-Backbone interact. energy: -0.832
local terms energy: -95.124230
where:
bonds (distance) C4'-P energy: -21.235
bonds (distance) P-C4' energy: -19.178
flat angles C4'-P-C4' energy: -20.479
flat angles P-C4'-P energy: -10.458
tors. eta vs tors. theta energy: -23.774
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: 8
=====================================
Write number: 290
Temperature: 1.221429
Total energy: -284.653358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.653358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.770578 (E_RNA)
where:
Base-Base interactions energy: -201.931
where: short stacking energy: -76.134
Base-Backbone interact. energy: 0.981
local terms energy: -83.820693
where:
bonds (distance) C4'-P energy: -14.674
bonds (distance) P-C4' energy: -15.943
flat angles C4'-P-C4' energy: -21.645
flat angles P-C4'-P energy: -9.093
tors. eta vs tors. theta energy: -22.466
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: 7
=====================================
Write number: 290
Temperature: 1.285714
Total energy: -209.380389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.380389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.790860 (E_RNA)
where:
Base-Base interactions energy: -138.185
where: short stacking energy: -58.599
Base-Backbone interact. energy: -0.862
local terms energy: -75.744667
where:
bonds (distance) C4'-P energy: -17.518
bonds (distance) P-C4' energy: -15.886
flat angles C4'-P-C4' energy: -19.835
flat angles P-C4'-P energy: -12.771
tors. eta vs tors. theta energy: -9.735
Dist. restrs. and SS energy: 5.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -212.423199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.423199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.518856 (E_RNA)
where:
Base-Base interactions energy: -146.041
where: short stacking energy: -52.580
Base-Backbone interact. energy: -0.713
local terms energy: -67.764466
where:
bonds (distance) C4'-P energy: -20.292
bonds (distance) P-C4' energy: -7.931
flat angles C4'-P-C4' energy: -23.026
flat angles P-C4'-P energy: -6.432
tors. eta vs tors. theta energy: -10.084
Dist. restrs. and SS energy: 2.096 (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: 2
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -332.583251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.583251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.687555 (E_RNA)
where:
Base-Base interactions energy: -238.734
where: short stacking energy: -99.638
Base-Backbone interact. energy: -0.607
local terms energy: -93.345881
where:
bonds (distance) C4'-P energy: -19.551
bonds (distance) P-C4' energy: -15.529
flat angles C4'-P-C4' energy: -18.645
flat angles P-C4'-P energy: -15.034
tors. eta vs tors. theta energy: -24.586
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: 6
=====================================
Write number: 291
Temperature: 0.964286
Total energy: -336.372767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.372767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.372767 (E_RNA)
where:
Base-Base interactions energy: -244.281
where: short stacking energy: -95.323
Base-Backbone interact. energy: -0.086
local terms energy: -92.005228
where:
bonds (distance) C4'-P energy: -17.555
bonds (distance) P-C4' energy: -17.239
flat angles C4'-P-C4' energy: -19.396
flat angles P-C4'-P energy: -15.042
tors. eta vs tors. theta energy: -22.774
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 291
Temperature: 1.028571
Total energy: -309.655401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.655401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.707623 (E_RNA)
where:
Base-Base interactions energy: -222.541
where: short stacking energy: -78.929
Base-Backbone interact. energy: 0.750
local terms energy: -87.916861
where:
bonds (distance) C4'-P energy: -17.516
bonds (distance) P-C4' energy: -16.808
flat angles C4'-P-C4' energy: -21.146
flat angles P-C4'-P energy: -10.868
tors. eta vs tors. theta energy: -21.579
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: 291
Temperature: 1.092857
Total energy: -308.705744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.705744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.391286 (E_RNA)
where:
Base-Base interactions energy: -216.313
where: short stacking energy: -92.320
Base-Backbone interact. energy: -0.807
local terms energy: -92.272260
where:
bonds (distance) C4'-P energy: -18.495
bonds (distance) P-C4' energy: -18.390
flat angles C4'-P-C4' energy: -21.306
flat angles P-C4'-P energy: -9.677
tors. eta vs tors. theta energy: -24.404
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 291
Temperature: 1.157143
Total energy: -287.849230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.849230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.008403 (E_RNA)
where:
Base-Base interactions energy: -206.059
where: short stacking energy: -76.898
Base-Backbone interact. energy: -1.090
local terms energy: -80.859843
where:
bonds (distance) C4'-P energy: -15.293
bonds (distance) P-C4' energy: -17.288
flat angles C4'-P-C4' energy: -18.073
flat angles P-C4'-P energy: -11.242
tors. eta vs tors. theta energy: -18.964
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: 291
Temperature: 1.221429
Total energy: -291.236151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.236151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.407499 (E_RNA)
where:
Base-Base interactions energy: -219.786
where: short stacking energy: -81.164
Base-Backbone interact. energy: -0.510
local terms energy: -71.111142
where:
bonds (distance) C4'-P energy: -11.862
bonds (distance) P-C4' energy: -11.856
flat angles C4'-P-C4' energy: -17.176
flat angles P-C4'-P energy: -11.224
tors. eta vs tors. theta energy: -18.994
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: 7, replica: 7
=====================================
Write number: 291
Temperature: 1.285714
Total energy: -203.817031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.817031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.240748 (E_RNA)
where:
Base-Base interactions energy: -146.328
where: short stacking energy: -58.338
Base-Backbone interact. energy: 0.787
local terms energy: -59.700665
where:
bonds (distance) C4'-P energy: -12.545
bonds (distance) P-C4' energy: -18.378
flat angles C4'-P-C4' energy: -8.914
flat angles P-C4'-P energy: -11.358
tors. eta vs tors. theta energy: -8.506
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: 8, replica: 4
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -211.422572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.422572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.989798 (E_RNA)
where:
Base-Base interactions energy: -144.826
where: short stacking energy: -50.581
Base-Backbone interact. energy: -0.656
local terms energy: -75.508313
where:
bonds (distance) C4'-P energy: -19.852
bonds (distance) P-C4' energy: -14.841
flat angles C4'-P-C4' energy: -18.030
flat angles P-C4'-P energy: -13.586
tors. eta vs tors. theta energy: -9.200
Dist. restrs. and SS energy: 9.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -333.715455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.715455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.917667 (E_RNA)
where:
Base-Base interactions energy: -236.927
where: short stacking energy: -89.964
Base-Backbone interact. energy: -0.331
local terms energy: -96.659411
where:
bonds (distance) C4'-P energy: -20.688
bonds (distance) P-C4' energy: -16.062
flat angles C4'-P-C4' energy: -19.601
flat angles P-C4'-P energy: -15.221
tors. eta vs tors. theta energy: -25.087
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 292
Temperature: 0.964286
Total energy: -315.495672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.495672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.640374 (E_RNA)
where:
Base-Base interactions energy: -227.411
where: short stacking energy: -86.665
Base-Backbone interact. energy: 5.508
local terms energy: -93.737283
where:
bonds (distance) C4'-P energy: -19.845
bonds (distance) P-C4' energy: -12.884
flat angles C4'-P-C4' energy: -23.110
flat angles P-C4'-P energy: -16.262
tors. eta vs tors. theta energy: -21.636
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: 3
=====================================
Write number: 292
Temperature: 1.028571
Total energy: -321.574080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.574080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.921190 (E_RNA)
where:
Base-Base interactions energy: -234.110
where: short stacking energy: -98.224
Base-Backbone interact. energy: -0.480
local terms energy: -87.330905
where:
bonds (distance) C4'-P energy: -12.811
bonds (distance) P-C4' energy: -17.897
flat angles C4'-P-C4' energy: -19.677
flat angles P-C4'-P energy: -12.911
tors. eta vs tors. theta energy: -24.036
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 292
Temperature: 1.092857
Total energy: -307.107367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.107367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.283442 (E_RNA)
where:
Base-Base interactions energy: -214.945
where: short stacking energy: -79.906
Base-Backbone interact. energy: -1.140
local terms energy: -91.197706
where:
bonds (distance) C4'-P energy: -20.390
bonds (distance) P-C4' energy: -15.737
flat angles C4'-P-C4' energy: -22.995
flat angles P-C4'-P energy: -14.636
tors. eta vs tors. theta energy: -17.441
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: 8
=====================================
Write number: 292
Temperature: 1.157143
Total energy: -308.525142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.525142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.547802 (E_RNA)
where:
Base-Base interactions energy: -213.819
where: short stacking energy: -84.534
Base-Backbone interact. energy: 0.442
local terms energy: -95.170048
where:
bonds (distance) C4'-P energy: -16.860
bonds (distance) P-C4' energy: -18.604
flat angles C4'-P-C4' energy: -22.291
flat angles P-C4'-P energy: -16.471
tors. eta vs tors. theta energy: -20.944
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 292
Temperature: 1.221429
Total energy: -279.094018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.094018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.231258 (E_RNA)
where:
Base-Base interactions energy: -201.838
where: short stacking energy: -80.645
Base-Backbone interact. energy: -0.923
local terms energy: -76.470311
where:
bonds (distance) C4'-P energy: -12.836
bonds (distance) P-C4' energy: -13.279
flat angles C4'-P-C4' energy: -16.633
flat angles P-C4'-P energy: -16.210
tors. eta vs tors. theta energy: -17.513
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: 4
=====================================
Write number: 292
Temperature: 1.285714
Total energy: -201.155851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.155851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.968813 (E_RNA)
where:
Base-Base interactions energy: -138.939
where: short stacking energy: -66.161
Base-Backbone interact. energy: -1.182
local terms energy: -69.847888
where:
bonds (distance) C4'-P energy: -14.841
bonds (distance) P-C4' energy: -21.101
flat angles C4'-P-C4' energy: -17.880
flat angles P-C4'-P energy: -4.286
tors. eta vs tors. theta energy: -11.741
Dist. restrs. and SS energy: 8.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -216.163791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.163791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.968350 (E_RNA)
where:
Base-Base interactions energy: -147.082
where: short stacking energy: -65.565
Base-Backbone interact. energy: -0.297
local terms energy: -76.589995
where:
bonds (distance) C4'-P energy: -20.208
bonds (distance) P-C4' energy: -17.093
flat angles C4'-P-C4' energy: -14.934
flat angles P-C4'-P energy: -10.832
tors. eta vs tors. theta energy: -13.523
Dist. restrs. and SS energy: 7.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -342.242462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.242462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.279489 (E_RNA)
where:
Base-Base interactions energy: -242.020
where: short stacking energy: -105.169
Base-Backbone interact. energy: -0.848
local terms energy: -99.411383
where:
bonds (distance) C4'-P energy: -18.180
bonds (distance) P-C4' energy: -21.492
flat angles C4'-P-C4' energy: -20.756
flat angles P-C4'-P energy: -15.658
tors. eta vs tors. theta energy: -23.325
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: 3
=====================================
Write number: 293
Temperature: 0.964286
Total energy: -324.214067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.214067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.473478 (E_RNA)
where:
Base-Base interactions energy: -226.974
where: short stacking energy: -96.830
Base-Backbone interact. energy: -0.664
local terms energy: -96.834681
where:
bonds (distance) C4'-P energy: -18.737
bonds (distance) P-C4' energy: -20.076
flat angles C4'-P-C4' energy: -21.675
flat angles P-C4'-P energy: -10.406
tors. eta vs tors. theta energy: -25.940
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: 293
Temperature: 1.028571
Total energy: -330.793465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.793465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.828491 (E_RNA)
where:
Base-Base interactions energy: -242.803
where: short stacking energy: -93.809
Base-Backbone interact. energy: 1.016
local terms energy: -89.041651
where:
bonds (distance) C4'-P energy: -17.260
bonds (distance) P-C4' energy: -17.118
flat angles C4'-P-C4' energy: -16.696
flat angles P-C4'-P energy: -14.529
tors. eta vs tors. theta energy: -23.438
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: 8
=====================================
Write number: 293
Temperature: 1.092857
Total energy: -309.746023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.746023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.802121 (E_RNA)
where:
Base-Base interactions energy: -225.956
where: short stacking energy: -85.774
Base-Backbone interact. energy: -0.838
local terms energy: -83.008024
where:
bonds (distance) C4'-P energy: -14.860
bonds (distance) P-C4' energy: -15.173
flat angles C4'-P-C4' energy: -21.623
flat angles P-C4'-P energy: -7.973
tors. eta vs tors. theta energy: -23.379
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: 5
=====================================
Write number: 293
Temperature: 1.157143
Total energy: -298.508067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.508067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.568882 (E_RNA)
where:
Base-Base interactions energy: -216.152
where: short stacking energy: -76.900
Base-Backbone interact. energy: -0.844
local terms energy: -81.573418
where:
bonds (distance) C4'-P energy: -12.083
bonds (distance) P-C4' energy: -18.298
flat angles C4'-P-C4' energy: -18.538
flat angles P-C4'-P energy: -14.887
tors. eta vs tors. theta energy: -17.768
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 293
Temperature: 1.221429
Total energy: -267.485500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.485500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.718533 (E_RNA)
where:
Base-Base interactions energy: -199.953
where: short stacking energy: -69.849
Base-Backbone interact. energy: -0.218
local terms energy: -67.547306
where:
bonds (distance) C4'-P energy: -14.811
bonds (distance) P-C4' energy: -10.537
flat angles C4'-P-C4' energy: -17.338
flat angles P-C4'-P energy: -10.830
tors. eta vs tors. theta energy: -14.033
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: 4
=====================================
Write number: 293
Temperature: 1.285714
Total energy: -223.989968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.989968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.550617 (E_RNA)
where:
Base-Base interactions energy: -161.633
where: short stacking energy: -56.845
Base-Backbone interact. energy: -1.242
local terms energy: -68.675465
where:
bonds (distance) C4'-P energy: -13.283
bonds (distance) P-C4' energy: -18.416
flat angles C4'-P-C4' energy: -13.242
flat angles P-C4'-P energy: -9.808
tors. eta vs tors. theta energy: -13.927
Dist. restrs. and SS energy: 7.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -191.182633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.182633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.323036 (E_RNA)
where:
Base-Base interactions energy: -125.213
where: short stacking energy: -50.288
Base-Backbone interact. energy: 0.935
local terms energy: -74.045123
where:
bonds (distance) C4'-P energy: -16.099
bonds (distance) P-C4' energy: -18.773
flat angles C4'-P-C4' energy: -16.174
flat angles P-C4'-P energy: -10.894
tors. eta vs tors. theta energy: -12.105
Dist. restrs. and SS energy: 7.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -338.511703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.511703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.536071 (E_RNA)
where:
Base-Base interactions energy: -236.097
where: short stacking energy: -93.209
Base-Backbone interact. energy: -1.174
local terms energy: -101.264890
where:
bonds (distance) C4'-P energy: -22.080
bonds (distance) P-C4' energy: -21.789
flat angles C4'-P-C4' energy: -19.742
flat angles P-C4'-P energy: -12.875
tors. eta vs tors. theta energy: -24.779
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: 6
=====================================
Write number: 294
Temperature: 0.964286
Total energy: -340.679274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.679274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.773808 (E_RNA)
where:
Base-Base interactions energy: -246.866
where: short stacking energy: -101.301
Base-Backbone interact. energy: -0.440
local terms energy: -93.467835
where:
bonds (distance) C4'-P energy: -18.291
bonds (distance) P-C4' energy: -19.147
flat angles C4'-P-C4' energy: -17.911
flat angles P-C4'-P energy: -15.227
tors. eta vs tors. theta energy: -22.892
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 294
Temperature: 1.028571
Total energy: -322.653707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.653707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.716564 (E_RNA)
where:
Base-Base interactions energy: -220.870
where: short stacking energy: -86.425
Base-Backbone interact. energy: -1.123
local terms energy: -100.723065
where:
bonds (distance) C4'-P energy: -20.890
bonds (distance) P-C4' energy: -21.810
flat angles C4'-P-C4' energy: -21.328
flat angles P-C4'-P energy: -13.196
tors. eta vs tors. theta energy: -23.500
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: 2
=====================================
Write number: 294
Temperature: 1.092857
Total energy: -319.759895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.759895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.779799 (E_RNA)
where:
Base-Base interactions energy: -222.646
where: short stacking energy: -83.392
Base-Backbone interact. energy: 0.187
local terms energy: -97.320993
where:
bonds (distance) C4'-P energy: -20.226
bonds (distance) P-C4' energy: -20.995
flat angles C4'-P-C4' energy: -19.268
flat angles P-C4'-P energy: -14.179
tors. eta vs tors. theta energy: -22.652
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 294
Temperature: 1.157143
Total energy: -292.244292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.244292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.323397 (E_RNA)
where:
Base-Base interactions energy: -213.081
where: short stacking energy: -84.476
Base-Backbone interact. energy: -0.576
local terms energy: -78.665937
where:
bonds (distance) C4'-P energy: -17.419
bonds (distance) P-C4' energy: -19.234
flat angles C4'-P-C4' energy: -16.440
flat angles P-C4'-P energy: -9.441
tors. eta vs tors. theta energy: -16.132
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: 1
=====================================
Write number: 294
Temperature: 1.221429
Total energy: -279.726380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.726380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.830782 (E_RNA)
where:
Base-Base interactions energy: -206.560
where: short stacking energy: -68.920
Base-Backbone interact. energy: -0.204
local terms energy: -73.066014
where:
bonds (distance) C4'-P energy: -11.260
bonds (distance) P-C4' energy: -13.055
flat angles C4'-P-C4' energy: -17.309
flat angles P-C4'-P energy: -15.034
tors. eta vs tors. theta energy: -16.408
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 294
Temperature: 1.285714
Total energy: -213.611171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.611171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.155486 (E_RNA)
where:
Base-Base interactions energy: -148.916
where: short stacking energy: -63.138
Base-Backbone interact. energy: -0.311
local terms energy: -68.928225
where:
bonds (distance) C4'-P energy: -8.386
bonds (distance) P-C4' energy: -18.850
flat angles C4'-P-C4' energy: -18.290
flat angles P-C4'-P energy: -7.197
tors. eta vs tors. theta energy: -16.206
Dist. restrs. and SS energy: 4.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -198.372548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.372548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.486738 (E_RNA)
where:
Base-Base interactions energy: -137.239
where: short stacking energy: -63.249
Base-Backbone interact. energy: -2.118
local terms energy: -69.129307
where:
bonds (distance) C4'-P energy: -16.561
bonds (distance) P-C4' energy: -17.983
flat angles C4'-P-C4' energy: -17.113
flat angles P-C4'-P energy: -2.826
tors. eta vs tors. theta energy: -14.647
Dist. restrs. and SS energy: 10.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -335.242020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.242020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.390482 (E_RNA)
where:
Base-Base interactions energy: -239.834
where: short stacking energy: -91.622
Base-Backbone interact. energy: -0.449
local terms energy: -95.108309
where:
bonds (distance) C4'-P energy: -19.757
bonds (distance) P-C4' energy: -21.457
flat angles C4'-P-C4' energy: -15.689
flat angles P-C4'-P energy: -13.873
tors. eta vs tors. theta energy: -24.332
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: 6
=====================================
Write number: 295
Temperature: 0.964286
Total energy: -336.392150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.392150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.541445 (E_RNA)
where:
Base-Base interactions energy: -244.440
where: short stacking energy: -104.104
Base-Backbone interact. energy: 0.597
local terms energy: -92.697730
where:
bonds (distance) C4'-P energy: -16.802
bonds (distance) P-C4' energy: -21.233
flat angles C4'-P-C4' energy: -20.474
flat angles P-C4'-P energy: -12.416
tors. eta vs tors. theta energy: -21.774
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: 3, replica: 8
=====================================
Write number: 295
Temperature: 1.028571
Total energy: -326.499365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.499365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.629305 (E_RNA)
where:
Base-Base interactions energy: -235.977
where: short stacking energy: -90.581
Base-Backbone interact. energy: 0.815
local terms energy: -91.466595
where:
bonds (distance) C4'-P energy: -16.148
bonds (distance) P-C4' energy: -15.627
flat angles C4'-P-C4' energy: -19.992
flat angles P-C4'-P energy: -16.264
tors. eta vs tors. theta energy: -23.435
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: 2
=====================================
Write number: 295
Temperature: 1.092857
Total energy: -313.077726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.077726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.170236 (E_RNA)
where:
Base-Base interactions energy: -229.536
where: short stacking energy: -85.010
Base-Backbone interact. energy: -0.381
local terms energy: -83.252809
where:
bonds (distance) C4'-P energy: -14.235
bonds (distance) P-C4' energy: -14.478
flat angles C4'-P-C4' energy: -19.325
flat angles P-C4'-P energy: -15.099
tors. eta vs tors. theta energy: -20.117
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: 5
=====================================
Write number: 295
Temperature: 1.157143
Total energy: -287.909279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.909279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.158870 (E_RNA)
where:
Base-Base interactions energy: -207.332
where: short stacking energy: -82.514
Base-Backbone interact. energy: -1.422
local terms energy: -79.404551
where:
bonds (distance) C4'-P energy: -13.643
bonds (distance) P-C4' energy: -16.724
flat angles C4'-P-C4' energy: -18.219
flat angles P-C4'-P energy: -11.422
tors. eta vs tors. theta energy: -19.397
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 295
Temperature: 1.221429
Total energy: -285.765909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.765909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.908447 (E_RNA)
where:
Base-Base interactions energy: -203.647
where: short stacking energy: -69.646
Base-Backbone interact. energy: -1.310
local terms energy: -80.951687
where:
bonds (distance) C4'-P energy: -13.451
bonds (distance) P-C4' energy: -17.102
flat angles C4'-P-C4' energy: -19.687
flat angles P-C4'-P energy: -10.122
tors. eta vs tors. theta energy: -20.590
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 295
Temperature: 1.285714
Total energy: -224.050316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.050316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.035626 (E_RNA)
where:
Base-Base interactions energy: -155.210
where: short stacking energy: -66.639
Base-Backbone interact. energy: -0.015
local terms energy: -70.810908
where:
bonds (distance) C4'-P energy: -14.972
bonds (distance) P-C4' energy: -15.781
flat angles C4'-P-C4' energy: -13.344
flat angles P-C4'-P energy: -11.905
tors. eta vs tors. theta energy: -14.809
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: 8, replica: 4
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -212.563723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.563723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.302186 (E_RNA)
where:
Base-Base interactions energy: -148.939
where: short stacking energy: -52.124
Base-Backbone interact. energy: -0.538
local terms energy: -63.825796
where:
bonds (distance) C4'-P energy: -16.578
bonds (distance) P-C4' energy: -17.766
flat angles C4'-P-C4' energy: -10.734
flat angles P-C4'-P energy: -12.151
tors. eta vs tors. theta energy: -6.597
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -335.384420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.384420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.445245 (E_RNA)
where:
Base-Base interactions energy: -235.564
where: short stacking energy: -93.130
Base-Backbone interact. energy: -1.135
local terms energy: -98.746069
where:
bonds (distance) C4'-P energy: -21.503
bonds (distance) P-C4' energy: -21.797
flat angles C4'-P-C4' energy: -18.982
flat angles P-C4'-P energy: -14.217
tors. eta vs tors. theta energy: -22.248
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: 3
=====================================
Write number: 296
Temperature: 0.964286
Total energy: -328.845483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.845483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.849186 (E_RNA)
where:
Base-Base interactions energy: -240.136
where: short stacking energy: -94.275
Base-Backbone interact. energy: -0.422
local terms energy: -88.291064
where:
bonds (distance) C4'-P energy: -18.706
bonds (distance) P-C4' energy: -18.014
flat angles C4'-P-C4' energy: -16.979
flat angles P-C4'-P energy: -9.368
tors. eta vs tors. theta energy: -25.225
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: 296
Temperature: 1.028571
Total energy: -327.146494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.146494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.236577 (E_RNA)
where:
Base-Base interactions energy: -232.776
where: short stacking energy: -89.456
Base-Backbone interact. energy: 0.385
local terms energy: -94.845707
where:
bonds (distance) C4'-P energy: -17.573
bonds (distance) P-C4' energy: -20.687
flat angles C4'-P-C4' energy: -18.809
flat angles P-C4'-P energy: -12.188
tors. eta vs tors. theta energy: -25.588
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: 296
Temperature: 1.092857
Total energy: -309.339700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.339700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.639055 (E_RNA)
where:
Base-Base interactions energy: -217.351
where: short stacking energy: -79.883
Base-Backbone interact. energy: -0.615
local terms energy: -91.672964
where:
bonds (distance) C4'-P energy: -16.825
bonds (distance) P-C4' energy: -18.949
flat angles C4'-P-C4' energy: -20.924
flat angles P-C4'-P energy: -13.653
tors. eta vs tors. theta energy: -21.322
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: 5, replica: 5
=====================================
Write number: 296
Temperature: 1.157143
Total energy: -294.368833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.368833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.841031 (E_RNA)
where:
Base-Base interactions energy: -207.380
where: short stacking energy: -80.650
Base-Backbone interact. energy: -0.823
local terms energy: -86.637636
where:
bonds (distance) C4'-P energy: -20.965
bonds (distance) P-C4' energy: -20.278
flat angles C4'-P-C4' energy: -16.739
flat angles P-C4'-P energy: -10.721
tors. eta vs tors. theta energy: -17.934
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: 6, replica: 1
=====================================
Write number: 296
Temperature: 1.221429
Total energy: -284.018725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.018725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.177623 (E_RNA)
where:
Base-Base interactions energy: -196.067
where: short stacking energy: -74.287
Base-Backbone interact. energy: -0.238
local terms energy: -87.873393
where:
bonds (distance) C4'-P energy: -21.090
bonds (distance) P-C4' energy: -20.842
flat angles C4'-P-C4' energy: -14.416
flat angles P-C4'-P energy: -11.809
tors. eta vs tors. theta energy: -19.716
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 296
Temperature: 1.285714
Total energy: -214.111235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.111235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.605427 (E_RNA)
where:
Base-Base interactions energy: -152.879
where: short stacking energy: -48.286
Base-Backbone interact. energy: -1.178
local terms energy: -64.548751
where:
bonds (distance) C4'-P energy: -20.924
bonds (distance) P-C4' energy: -16.736
flat angles C4'-P-C4' energy: -12.981
flat angles P-C4'-P energy: -3.892
tors. eta vs tors. theta energy: -10.015
Dist. restrs. and SS energy: 4.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -202.001936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.001936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.530366 (E_RNA)
where:
Base-Base interactions energy: -141.221
where: short stacking energy: -49.042
Base-Backbone interact. energy: 0.215
local terms energy: -65.523613
where:
bonds (distance) C4'-P energy: -17.145
bonds (distance) P-C4' energy: -12.251
flat angles C4'-P-C4' energy: -15.173
flat angles P-C4'-P energy: -9.186
tors. eta vs tors. theta energy: -11.769
Dist. restrs. and SS energy: 4.528 (S_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: 297
Temperature: 0.900000
Total energy: -351.172952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.172952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.174027 (E_RNA)
where:
Base-Base interactions energy: -256.316
where: short stacking energy: -100.032
Base-Backbone interact. energy: 0.797
local terms energy: -95.655755
where:
bonds (distance) C4'-P energy: -16.519
bonds (distance) P-C4' energy: -16.127
flat angles C4'-P-C4' energy: -24.119
flat angles P-C4'-P energy: -16.091
tors. eta vs tors. theta energy: -22.798
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 297
Temperature: 0.964286
Total energy: -322.103078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.103078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.164291 (E_RNA)
where:
Base-Base interactions energy: -224.818
where: short stacking energy: -91.044
Base-Backbone interact. energy: 0.080
local terms energy: -97.426960
where:
bonds (distance) C4'-P energy: -17.720
bonds (distance) P-C4' energy: -19.408
flat angles C4'-P-C4' energy: -17.629
flat angles P-C4'-P energy: -16.041
tors. eta vs tors. theta energy: -26.630
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: 3
=====================================
Write number: 297
Temperature: 1.028571
Total energy: -320.915829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.915829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.025055 (E_RNA)
where:
Base-Base interactions energy: -231.761
where: short stacking energy: -86.968
Base-Backbone interact. energy: 2.458
local terms energy: -91.722148
where:
bonds (distance) C4'-P energy: -16.614
bonds (distance) P-C4' energy: -19.101
flat angles C4'-P-C4' energy: -20.078
flat angles P-C4'-P energy: -15.769
tors. eta vs tors. theta energy: -20.160
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 297
Temperature: 1.092857
Total energy: -300.942426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.942426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.944143 (E_RNA)
where:
Base-Base interactions energy: -219.118
where: short stacking energy: -79.659
Base-Backbone interact. energy: -0.392
local terms energy: -81.433950
where:
bonds (distance) C4'-P energy: -16.258
bonds (distance) P-C4' energy: -17.420
flat angles C4'-P-C4' energy: -16.020
flat angles P-C4'-P energy: -13.346
tors. eta vs tors. theta energy: -18.391
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: 2
=====================================
Write number: 297
Temperature: 1.157143
Total energy: -311.823192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.823192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.096031 (E_RNA)
where:
Base-Base interactions energy: -224.037
where: short stacking energy: -90.688
Base-Backbone interact. energy: 1.277
local terms energy: -89.336244
where:
bonds (distance) C4'-P energy: -15.501
bonds (distance) P-C4' energy: -16.923
flat angles C4'-P-C4' energy: -21.217
flat angles P-C4'-P energy: -14.815
tors. eta vs tors. theta energy: -20.879
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 297
Temperature: 1.221429
Total energy: -292.217660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.217660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.503021 (E_RNA)
where:
Base-Base interactions energy: -211.182
where: short stacking energy: -76.580
Base-Backbone interact. energy: -0.951
local terms energy: -80.370559
where:
bonds (distance) C4'-P energy: -13.609
bonds (distance) P-C4' energy: -19.256
flat angles C4'-P-C4' energy: -17.740
flat angles P-C4'-P energy: -12.922
tors. eta vs tors. theta energy: -16.844
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 297
Temperature: 1.285714
Total energy: -219.659665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.659665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.867932 (E_RNA)
where:
Base-Base interactions energy: -149.059
where: short stacking energy: -64.390
Base-Backbone interact. energy: -0.325
local terms energy: -74.483540
where:
bonds (distance) C4'-P energy: -16.881
bonds (distance) P-C4' energy: -17.742
flat angles C4'-P-C4' energy: -16.312
flat angles P-C4'-P energy: -6.780
tors. eta vs tors. theta energy: -16.769
Dist. restrs. and SS energy: 4.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -215.239194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.239194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.265753 (E_RNA)
where:
Base-Base interactions energy: -147.699
where: short stacking energy: -49.898
Base-Backbone interact. energy: -2.128
local terms energy: -69.438456
where:
bonds (distance) C4'-P energy: -12.702
bonds (distance) P-C4' energy: -20.078
flat angles C4'-P-C4' energy: -16.295
flat angles P-C4'-P energy: -10.444
tors. eta vs tors. theta energy: -9.920
Dist. restrs. and SS energy: 4.027 (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: 6
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -338.333278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.333278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.362021 (E_RNA)
where:
Base-Base interactions energy: -252.092
where: short stacking energy: -99.612
Base-Backbone interact. energy: 1.638
local terms energy: -87.907924
where:
bonds (distance) C4'-P energy: -13.842
bonds (distance) P-C4' energy: -19.645
flat angles C4'-P-C4' energy: -21.616
flat angles P-C4'-P energy: -12.847
tors. eta vs tors. theta energy: -19.958
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: 298
Temperature: 0.964286
Total energy: -330.105905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.105905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.274785 (E_RNA)
where:
Base-Base interactions energy: -240.400
where: short stacking energy: -93.622
Base-Backbone interact. energy: 0.567
local terms energy: -90.442360
where:
bonds (distance) C4'-P energy: -17.531
bonds (distance) P-C4' energy: -20.775
flat angles C4'-P-C4' energy: -21.274
flat angles P-C4'-P energy: -6.599
tors. eta vs tors. theta energy: -24.264
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: 5
=====================================
Write number: 298
Temperature: 1.028571
Total energy: -323.093471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.093471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.252942 (E_RNA)
where:
Base-Base interactions energy: -238.045
where: short stacking energy: -81.544
Base-Backbone interact. energy: -1.051
local terms energy: -84.157360
where:
bonds (distance) C4'-P energy: -12.193
bonds (distance) P-C4' energy: -21.680
flat angles C4'-P-C4' energy: -18.508
flat angles P-C4'-P energy: -13.064
tors. eta vs tors. theta energy: -18.713
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 298
Temperature: 1.092857
Total energy: -309.656864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.656864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.704138 (E_RNA)
where:
Base-Base interactions energy: -217.513
where: short stacking energy: -85.913
Base-Backbone interact. energy: 0.142
local terms energy: -92.333732
where:
bonds (distance) C4'-P energy: -19.339
bonds (distance) P-C4' energy: -18.988
flat angles C4'-P-C4' energy: -19.804
flat angles P-C4'-P energy: -11.358
tors. eta vs tors. theta energy: -22.845
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: 298
Temperature: 1.157143
Total energy: -297.090229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.090229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.167585 (E_RNA)
where:
Base-Base interactions energy: -218.645
where: short stacking energy: -83.401
Base-Backbone interact. energy: -0.658
local terms energy: -77.864773
where:
bonds (distance) C4'-P energy: -16.825
bonds (distance) P-C4' energy: -15.497
flat angles C4'-P-C4' energy: -20.318
flat angles P-C4'-P energy: -9.213
tors. eta vs tors. theta energy: -16.012
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: 2
=====================================
Write number: 298
Temperature: 1.221429
Total energy: -306.908919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.908919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.211204 (E_RNA)
where:
Base-Base interactions energy: -216.103
where: short stacking energy: -81.383
Base-Backbone interact. energy: 0.266
local terms energy: -91.374527
where:
bonds (distance) C4'-P energy: -15.465
bonds (distance) P-C4' energy: -19.799
flat angles C4'-P-C4' energy: -22.817
flat angles P-C4'-P energy: -11.352
tors. eta vs tors. theta energy: -21.941
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: 7
=====================================
Write number: 298
Temperature: 1.285714
Total energy: -205.210878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.210878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.433357 (E_RNA)
where:
Base-Base interactions energy: -140.514
where: short stacking energy: -63.119
Base-Backbone interact. energy: -0.025
local terms energy: -74.894975
where:
bonds (distance) C4'-P energy: -17.969
bonds (distance) P-C4' energy: -18.647
flat angles C4'-P-C4' energy: -16.545
flat angles P-C4'-P energy: -10.729
tors. eta vs tors. theta energy: -11.005
Dist. restrs. and SS energy: 10.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -213.977173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.977173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.498949 (E_RNA)
where:
Base-Base interactions energy: -157.848
where: short stacking energy: -65.817
Base-Backbone interact. energy: -0.971
local terms energy: -58.680899
where:
bonds (distance) C4'-P energy: -13.974
bonds (distance) P-C4' energy: -9.723
flat angles C4'-P-C4' energy: -16.347
flat angles P-C4'-P energy: -9.587
tors. eta vs tors. theta energy: -9.050
Dist. restrs. and SS energy: 3.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -347.532850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.532850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.579490 (E_RNA)
where:
Base-Base interactions energy: -258.242
where: short stacking energy: -101.926
Base-Backbone interact. energy: -0.217
local terms energy: -89.120210
where:
bonds (distance) C4'-P energy: -9.797
bonds (distance) P-C4' energy: -19.365
flat angles C4'-P-C4' energy: -22.238
flat angles P-C4'-P energy: -12.743
tors. eta vs tors. theta energy: -24.977
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 299
Temperature: 0.964286
Total energy: -325.566524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.566524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.692992 (E_RNA)
where:
Base-Base interactions energy: -230.300
where: short stacking energy: -90.524
Base-Backbone interact. energy: 0.176
local terms energy: -95.569260
where:
bonds (distance) C4'-P energy: -16.987
bonds (distance) P-C4' energy: -16.571
flat angles C4'-P-C4' energy: -23.126
flat angles P-C4'-P energy: -16.656
tors. eta vs tors. theta energy: -22.229
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 299
Temperature: 1.028571
Total energy: -326.653789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.653789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.692666 (E_RNA)
where:
Base-Base interactions energy: -230.102
where: short stacking energy: -85.736
Base-Backbone interact. energy: -0.110
local terms energy: -96.480926
where:
bonds (distance) C4'-P energy: -20.788
bonds (distance) P-C4' energy: -21.271
flat angles C4'-P-C4' energy: -18.389
flat angles P-C4'-P energy: -13.329
tors. eta vs tors. theta energy: -22.703
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: 299
Temperature: 1.092857
Total energy: -316.381642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.381642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.609660 (E_RNA)
where:
Base-Base interactions energy: -227.977
where: short stacking energy: -90.623
Base-Backbone interact. energy: -0.402
local terms energy: -88.230985
where:
bonds (distance) C4'-P energy: -13.617
bonds (distance) P-C4' energy: -18.695
flat angles C4'-P-C4' energy: -18.059
flat angles P-C4'-P energy: -13.277
tors. eta vs tors. theta energy: -24.584
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: 1
=====================================
Write number: 299
Temperature: 1.157143
Total energy: -297.907136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.907136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.034430 (E_RNA)
where:
Base-Base interactions energy: -209.358
where: short stacking energy: -73.046
Base-Backbone interact. energy: -1.456
local terms energy: -87.220607
where:
bonds (distance) C4'-P energy: -19.061
bonds (distance) P-C4' energy: -21.397
flat angles C4'-P-C4' energy: -18.692
flat angles P-C4'-P energy: -10.256
tors. eta vs tors. theta energy: -17.815
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 299
Temperature: 1.221429
Total energy: -284.910130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.910130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.052228 (E_RNA)
where:
Base-Base interactions energy: -207.763
where: short stacking energy: -73.413
Base-Backbone interact. energy: 1.460
local terms energy: -78.750131
where:
bonds (distance) C4'-P energy: -13.521
bonds (distance) P-C4' energy: -18.342
flat angles C4'-P-C4' energy: -15.040
flat angles P-C4'-P energy: -15.428
tors. eta vs tors. theta energy: -16.419
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 299
Temperature: 1.285714
Total energy: -225.498196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.498196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.425718 (E_RNA)
where:
Base-Base interactions energy: -157.555
where: short stacking energy: -69.429
Base-Backbone interact. energy: -0.485
local terms energy: -69.385975
where:
bonds (distance) C4'-P energy: -8.753
bonds (distance) P-C4' energy: -17.396
flat angles C4'-P-C4' energy: -17.784
flat angles P-C4'-P energy: -12.222
tors. eta vs tors. theta energy: -13.231
Dist. restrs. and SS energy: 1.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -214.985338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.985338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.249608 (E_RNA)
where:
Base-Base interactions energy: -157.461
where: short stacking energy: -56.131
Base-Backbone interact. energy: 0.992
local terms energy: -61.780594
where:
bonds (distance) C4'-P energy: -16.007
bonds (distance) P-C4' energy: -14.246
flat angles C4'-P-C4' energy: -16.150
flat angles P-C4'-P energy: -7.988
tors. eta vs tors. theta energy: -7.390
Dist. restrs. and SS energy: 3.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -335.767656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.767656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.979549 (E_RNA)
where:
Base-Base interactions energy: -251.404
where: short stacking energy: -98.121
Base-Backbone interact. energy: -0.189
local terms energy: -84.386317
where:
bonds (distance) C4'-P energy: -14.988
bonds (distance) P-C4' energy: -14.821
flat angles C4'-P-C4' energy: -20.919
flat angles P-C4'-P energy: -10.710
tors. eta vs tors. theta energy: -22.948
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: 2, replica: 8
=====================================
Write number: 300
Temperature: 0.964286
Total energy: -331.539469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.539469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.539469 (E_RNA)
where:
Base-Base interactions energy: -236.649
where: short stacking energy: -93.156
Base-Backbone interact. energy: -0.448
local terms energy: -94.442622
where:
bonds (distance) C4'-P energy: -17.206
bonds (distance) P-C4' energy: -20.877
flat angles C4'-P-C4' energy: -16.733
flat angles P-C4'-P energy: -14.620
tors. eta vs tors. theta energy: -25.006
Dist. restrs. and SS energy: 0.000 (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: 300
Temperature: 1.028571
Total energy: -333.681465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.681465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.978295 (E_RNA)
where:
Base-Base interactions energy: -237.879
where: short stacking energy: -94.679
Base-Backbone interact. energy: -0.502
local terms energy: -95.596953
where:
bonds (distance) C4'-P energy: -17.941
bonds (distance) P-C4' energy: -20.513
flat angles C4'-P-C4' energy: -19.959
flat angles P-C4'-P energy: -11.912
tors. eta vs tors. theta energy: -25.273
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: 4, replica: 5
=====================================
Write number: 300
Temperature: 1.092857
Total energy: -317.946143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.946143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.083652 (E_RNA)
where:
Base-Base interactions energy: -234.328
where: short stacking energy: -90.570
Base-Backbone interact. energy: 1.959
local terms energy: -85.714566
where:
bonds (distance) C4'-P energy: -15.812
bonds (distance) P-C4' energy: -20.575
flat angles C4'-P-C4' energy: -17.655
flat angles P-C4'-P energy: -10.724
tors. eta vs tors. theta energy: -20.949
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: 2
=====================================
Write number: 300
Temperature: 1.157143
Total energy: -274.450028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.450028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.567703 (E_RNA)
where:
Base-Base interactions energy: -200.830
where: short stacking energy: -65.508
Base-Backbone interact. energy: -0.485
local terms energy: -73.252986
where:
bonds (distance) C4'-P energy: -20.258
bonds (distance) P-C4' energy: -18.948
flat angles C4'-P-C4' energy: -12.058
flat angles P-C4'-P energy: -6.224
tors. eta vs tors. theta energy: -15.765
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 300
Temperature: 1.221429
Total energy: -296.532521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.532521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.567270 (E_RNA)
where:
Base-Base interactions energy: -209.841
where: short stacking energy: -75.147
Base-Backbone interact. energy: -0.296
local terms energy: -86.430261
where:
bonds (distance) C4'-P energy: -19.079
bonds (distance) P-C4' energy: -20.863
flat angles C4'-P-C4' energy: -18.898
flat angles P-C4'-P energy: -10.975
tors. eta vs tors. theta energy: -16.616
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: 300
Temperature: 1.285714
Total energy: -225.306683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.306683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.913738 (E_RNA)
where:
Base-Base interactions energy: -167.311
where: short stacking energy: -62.245
Base-Backbone interact. energy: 1.320
local terms energy: -67.922131
where:
bonds (distance) C4'-P energy: -16.839
bonds (distance) P-C4' energy: -18.212
flat angles C4'-P-C4' energy: -13.300
flat angles P-C4'-P energy: -9.992
tors. eta vs tors. theta energy: -9.579
Dist. restrs. and SS energy: 8.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -199.644816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.644816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.197560 (E_RNA)
where:
Base-Base interactions energy: -134.476
where: short stacking energy: -50.951
Base-Backbone interact. energy: -0.326
local terms energy: -69.395849
where:
bonds (distance) C4'-P energy: -16.591
bonds (distance) P-C4' energy: -15.123
flat angles C4'-P-C4' energy: -18.654
flat angles P-C4'-P energy: -7.638
tors. eta vs tors. theta energy: -11.390
Dist. restrs. and SS energy: 4.553 (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: 6
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -345.035074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.035074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.049012 (E_RNA)
where:
Base-Base interactions energy: -248.237
where: short stacking energy: -92.602
Base-Backbone interact. energy: 0.401
local terms energy: -97.212564
where:
bonds (distance) C4'-P energy: -17.658
bonds (distance) P-C4' energy: -17.834
flat angles C4'-P-C4' energy: -19.526
flat angles P-C4'-P energy: -17.164
tors. eta vs tors. theta energy: -25.031
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: -333.632575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.632575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.805382 (E_RNA)
where:
Base-Base interactions energy: -245.809
where: short stacking energy: -94.470
Base-Backbone interact. energy: -0.136
local terms energy: -87.859993
where:
bonds (distance) C4'-P energy: -15.205
bonds (distance) P-C4' energy: -17.436
flat angles C4'-P-C4' energy: -18.639
flat angles P-C4'-P energy: -11.061
tors. eta vs tors. theta energy: -25.519
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 301
Temperature: 1.028571
Total energy: -320.964119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.964119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.011547 (E_RNA)
where:
Base-Base interactions energy: -223.346
where: short stacking energy: -93.434
Base-Backbone interact. energy: -0.036
local terms energy: -97.629465
where:
bonds (distance) C4'-P energy: -17.029
bonds (distance) P-C4' energy: -19.254
flat angles C4'-P-C4' energy: -17.616
flat angles P-C4'-P energy: -16.065
tors. eta vs tors. theta energy: -27.666
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: 5
=====================================
Write number: 301
Temperature: 1.092857
Total energy: -320.476551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.476551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.519654 (E_RNA)
where:
Base-Base interactions energy: -233.163
where: short stacking energy: -93.497
Base-Backbone interact. energy: -0.900
local terms energy: -86.456531
where:
bonds (distance) C4'-P energy: -16.959
bonds (distance) P-C4' energy: -21.432
flat angles C4'-P-C4' energy: -19.107
flat angles P-C4'-P energy: -9.055
tors. eta vs tors. theta energy: -19.904
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: 5, replica: 2
=====================================
Write number: 301
Temperature: 1.157143
Total energy: -298.465441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.465441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.622159 (E_RNA)
where:
Base-Base interactions energy: -215.064
where: short stacking energy: -83.607
Base-Backbone interact. energy: -0.424
local terms energy: -83.133962
where:
bonds (distance) C4'-P energy: -12.633
bonds (distance) P-C4' energy: -17.547
flat angles C4'-P-C4' energy: -18.417
flat angles P-C4'-P energy: -14.116
tors. eta vs tors. theta energy: -20.421
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: 6, replica: 1
=====================================
Write number: 301
Temperature: 1.221429
Total energy: -283.421452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.421452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.683183 (E_RNA)
where:
Base-Base interactions energy: -203.481
where: short stacking energy: -77.956
Base-Backbone interact. energy: -1.172
local terms energy: -79.030379
where:
bonds (distance) C4'-P energy: -15.001
bonds (distance) P-C4' energy: -14.070
flat angles C4'-P-C4' energy: -16.255
flat angles P-C4'-P energy: -12.612
tors. eta vs tors. theta energy: -21.092
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 301
Temperature: 1.285714
Total energy: -217.066088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.066088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.784190 (E_RNA)
where:
Base-Base interactions energy: -156.741
where: short stacking energy: -58.059
Base-Backbone interact. energy: -0.266
local terms energy: -67.777204
where:
bonds (distance) C4'-P energy: -10.673
bonds (distance) P-C4' energy: -18.228
flat angles C4'-P-C4' energy: -12.560
flat angles P-C4'-P energy: -11.870
tors. eta vs tors. theta energy: -14.446
Dist. restrs. and SS energy: 7.718 (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: 7
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -193.090698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.090698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.832706 (E_RNA)
where:
Base-Base interactions energy: -134.566
where: short stacking energy: -56.270
Base-Backbone interact. energy: -0.401
local terms energy: -62.865196
where:
bonds (distance) C4'-P energy: -15.331
bonds (distance) P-C4' energy: -16.300
flat angles C4'-P-C4' energy: -8.443
flat angles P-C4'-P energy: -7.985
tors. eta vs tors. theta energy: -14.806
Dist. restrs. and SS energy: 4.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -341.046152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.046152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.083061 (E_RNA)
where:
Base-Base interactions energy: -249.758
where: short stacking energy: -93.552
Base-Backbone interact. energy: 2.153
local terms energy: -93.478845
where:
bonds (distance) C4'-P energy: -14.542
bonds (distance) P-C4' energy: -21.788
flat angles C4'-P-C4' energy: -20.640
flat angles P-C4'-P energy: -14.086
tors. eta vs tors. theta energy: -22.422
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 302
Temperature: 0.964286
Total energy: -342.725883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.725883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.923306 (E_RNA)
where:
Base-Base interactions energy: -251.911
where: short stacking energy: -97.887
Base-Backbone interact. energy: -1.185
local terms energy: -89.827458
where:
bonds (distance) C4'-P energy: -20.270
bonds (distance) P-C4' energy: -14.832
flat angles C4'-P-C4' energy: -20.197
flat angles P-C4'-P energy: -11.726
tors. eta vs tors. theta energy: -22.802
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: 5
=====================================
Write number: 302
Temperature: 1.028571
Total energy: -337.513028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.513028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.546275 (E_RNA)
where:
Base-Base interactions energy: -240.714
where: short stacking energy: -94.752
Base-Backbone interact. energy: -0.279
local terms energy: -96.552422
where:
bonds (distance) C4'-P energy: -21.425
bonds (distance) P-C4' energy: -19.245
flat angles C4'-P-C4' energy: -19.902
flat angles P-C4'-P energy: -11.254
tors. eta vs tors. theta energy: -24.726
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: 4, replica: 8
=====================================
Write number: 302
Temperature: 1.092857
Total energy: -303.495473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.495473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.551336 (E_RNA)
where:
Base-Base interactions energy: -216.369
where: short stacking energy: -72.917
Base-Backbone interact. energy: 0.426
local terms energy: -87.608851
where:
bonds (distance) C4'-P energy: -18.082
bonds (distance) P-C4' energy: -16.267
flat angles C4'-P-C4' energy: -18.568
flat angles P-C4'-P energy: -14.347
tors. eta vs tors. theta energy: -20.344
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: 2
=====================================
Write number: 302
Temperature: 1.157143
Total energy: -304.590789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.590789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.620385 (E_RNA)
where:
Base-Base interactions energy: -224.282
where: short stacking energy: -81.419
Base-Backbone interact. energy: -0.482
local terms energy: -79.856222
where:
bonds (distance) C4'-P energy: -13.302
bonds (distance) P-C4' energy: -16.649
flat angles C4'-P-C4' energy: -17.107
flat angles P-C4'-P energy: -10.866
tors. eta vs tors. theta energy: -21.932
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: 302
Temperature: 1.221429
Total energy: -277.451363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.451363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.697018 (E_RNA)
where:
Base-Base interactions energy: -204.678
where: short stacking energy: -70.809
Base-Backbone interact. energy: 1.682
local terms energy: -74.700600
where:
bonds (distance) C4'-P energy: -17.802
bonds (distance) P-C4' energy: -13.652
flat angles C4'-P-C4' energy: -17.405
flat angles P-C4'-P energy: -9.962
tors. eta vs tors. theta energy: -15.879
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: 4
=====================================
Write number: 302
Temperature: 1.285714
Total energy: -227.796811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.796811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.999541 (E_RNA)
where:
Base-Base interactions energy: -163.384
where: short stacking energy: -65.098
Base-Backbone interact. energy: -0.524
local terms energy: -67.090981
where:
bonds (distance) C4'-P energy: -13.905
bonds (distance) P-C4' energy: -18.144
flat angles C4'-P-C4' energy: -18.424
flat angles P-C4'-P energy: -7.673
tors. eta vs tors. theta energy: -8.947
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: 7
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -182.828946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.828946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.312409 (E_RNA)
where:
Base-Base interactions energy: -114.437
where: short stacking energy: -50.173
Base-Backbone interact. energy: 0.047
local terms energy: -79.921912
where:
bonds (distance) C4'-P energy: -19.591
bonds (distance) P-C4' energy: -19.294
flat angles C4'-P-C4' energy: -17.078
flat angles P-C4'-P energy: -12.318
tors. eta vs tors. theta energy: -11.642
Dist. restrs. and SS energy: 11.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -348.997833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.997833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.999196 (E_RNA)
where:
Base-Base interactions energy: -249.279
where: short stacking energy: -100.484
Base-Backbone interact. energy: -0.570
local terms energy: -99.150481
where:
bonds (distance) C4'-P energy: -17.485
bonds (distance) P-C4' energy: -21.440
flat angles C4'-P-C4' energy: -22.381
flat angles P-C4'-P energy: -15.039
tors. eta vs tors. theta energy: -22.806
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 303
Temperature: 0.964286
Total energy: -334.730801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.730801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.795342 (E_RNA)
where:
Base-Base interactions energy: -238.339
where: short stacking energy: -89.276
Base-Backbone interact. energy: -0.278
local terms energy: -96.178380
where:
bonds (distance) C4'-P energy: -19.327
bonds (distance) P-C4' energy: -22.237
flat angles C4'-P-C4' energy: -20.879
flat angles P-C4'-P energy: -10.910
tors. eta vs tors. theta energy: -22.824
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: 6
=====================================
Write number: 303
Temperature: 1.028571
Total energy: -320.618401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.618401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.733759 (E_RNA)
where:
Base-Base interactions energy: -233.301
where: short stacking energy: -91.761
Base-Backbone interact. energy: -0.412
local terms energy: -87.020596
where:
bonds (distance) C4'-P energy: -14.697
bonds (distance) P-C4' energy: -21.842
flat angles C4'-P-C4' energy: -20.256
flat angles P-C4'-P energy: -10.639
tors. eta vs tors. theta energy: -19.586
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 303
Temperature: 1.092857
Total energy: -325.728384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.728384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.731148 (E_RNA)
where:
Base-Base interactions energy: -229.996
where: short stacking energy: -92.535
Base-Backbone interact. energy: -0.725
local terms energy: -95.010603
where:
bonds (distance) C4'-P energy: -18.238
bonds (distance) P-C4' energy: -21.122
flat angles C4'-P-C4' energy: -16.774
flat angles P-C4'-P energy: -14.501
tors. eta vs tors. theta energy: -24.375
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: 2
=====================================
Write number: 303
Temperature: 1.157143
Total energy: -305.090369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.090369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.128444 (E_RNA)
where:
Base-Base interactions energy: -215.383
where: short stacking energy: -78.484
Base-Backbone interact. energy: -1.035
local terms energy: -88.710811
where:
bonds (distance) C4'-P energy: -21.441
bonds (distance) P-C4' energy: -13.296
flat angles C4'-P-C4' energy: -18.454
flat angles P-C4'-P energy: -14.763
tors. eta vs tors. theta energy: -20.756
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 303
Temperature: 1.221429
Total energy: -285.435101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.435101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.534241 (E_RNA)
where:
Base-Base interactions energy: -202.581
where: short stacking energy: -87.248
Base-Backbone interact. energy: -0.153
local terms energy: -82.800152
where:
bonds (distance) C4'-P energy: -16.288
bonds (distance) P-C4' energy: -17.679
flat angles C4'-P-C4' energy: -15.471
flat angles P-C4'-P energy: -13.766
tors. eta vs tors. theta energy: -19.598
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: 4
=====================================
Write number: 303
Temperature: 1.285714
Total energy: -236.743910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.743910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.240919 (E_RNA)
where:
Base-Base interactions energy: -173.259
where: short stacking energy: -76.605
Base-Backbone interact. energy: -0.159
local terms energy: -66.823045
where:
bonds (distance) C4'-P energy: -13.436
bonds (distance) P-C4' energy: -14.614
flat angles C4'-P-C4' energy: -16.188
flat angles P-C4'-P energy: -5.582
tors. eta vs tors. theta energy: -17.003
Dist. restrs. and SS energy: 3.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -198.379756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.379756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.774206 (E_RNA)
where:
Base-Base interactions energy: -133.196
where: short stacking energy: -48.654
Base-Backbone interact. energy: -0.842
local terms energy: -66.736073
where:
bonds (distance) C4'-P energy: -16.114
bonds (distance) P-C4' energy: -16.304
flat angles C4'-P-C4' energy: -12.160
flat angles P-C4'-P energy: -10.384
tors. eta vs tors. theta energy: -11.775
Dist. restrs. and SS energy: 2.394 (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: 3
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -339.830301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.830301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.830301 (E_RNA)
where:
Base-Base interactions energy: -247.379
where: short stacking energy: -95.731
Base-Backbone interact. energy: 0.673
local terms energy: -93.124126
where:
bonds (distance) C4'-P energy: -21.467
bonds (distance) P-C4' energy: -18.885
flat angles C4'-P-C4' energy: -20.039
flat angles P-C4'-P energy: -12.063
tors. eta vs tors. theta energy: -20.671
Dist. restrs. and SS energy: -0.000 (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: 304
Temperature: 0.964286
Total energy: -325.875972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.875972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.143797 (E_RNA)
where:
Base-Base interactions energy: -232.681
where: short stacking energy: -88.621
Base-Backbone interact. energy: 1.413
local terms energy: -94.875830
where:
bonds (distance) C4'-P energy: -14.437
bonds (distance) P-C4' energy: -21.038
flat angles C4'-P-C4' energy: -20.496
flat angles P-C4'-P energy: -13.178
tors. eta vs tors. theta energy: -25.727
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: 8
=====================================
Write number: 304
Temperature: 1.028571
Total energy: -327.735814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.735814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.829985 (E_RNA)
where:
Base-Base interactions energy: -233.529
where: short stacking energy: -87.523
Base-Backbone interact. energy: 1.198
local terms energy: -95.498160
where:
bonds (distance) C4'-P energy: -16.255
bonds (distance) P-C4' energy: -19.976
flat angles C4'-P-C4' energy: -17.952
flat angles P-C4'-P energy: -16.140
tors. eta vs tors. theta energy: -25.176
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 304
Temperature: 1.092857
Total energy: -301.181305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.181305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.471613 (E_RNA)
where:
Base-Base interactions energy: -210.372
where: short stacking energy: -83.556
Base-Backbone interact. energy: -1.137
local terms energy: -89.962268
where:
bonds (distance) C4'-P energy: -16.259
bonds (distance) P-C4' energy: -21.161
flat angles C4'-P-C4' energy: -20.815
flat angles P-C4'-P energy: -10.117
tors. eta vs tors. theta energy: -21.610
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: 1
=====================================
Write number: 304
Temperature: 1.157143
Total energy: -308.130358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.130358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.318750 (E_RNA)
where:
Base-Base interactions energy: -222.393
where: short stacking energy: -89.363
Base-Backbone interact. energy: -0.360
local terms energy: -85.566202
where:
bonds (distance) C4'-P energy: -16.984
bonds (distance) P-C4' energy: -17.316
flat angles C4'-P-C4' energy: -19.554
flat angles P-C4'-P energy: -11.591
tors. eta vs tors. theta energy: -20.121
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 304
Temperature: 1.221429
Total energy: -300.317635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.317635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.642050 (E_RNA)
where:
Base-Base interactions energy: -212.922
where: short stacking energy: -78.694
Base-Backbone interact. energy: 0.624
local terms energy: -88.343570
where:
bonds (distance) C4'-P energy: -12.619
bonds (distance) P-C4' energy: -22.829
flat angles C4'-P-C4' energy: -19.127
flat angles P-C4'-P energy: -16.697
tors. eta vs tors. theta energy: -17.072
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: 4
=====================================
Write number: 304
Temperature: 1.285714
Total energy: -245.355664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.355664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.324239 (E_RNA)
where:
Base-Base interactions energy: -177.655
where: short stacking energy: -65.295
Base-Backbone interact. energy: 2.050
local terms energy: -74.719168
where:
bonds (distance) C4'-P energy: -18.429
bonds (distance) P-C4' energy: -13.690
flat angles C4'-P-C4' energy: -18.479
flat angles P-C4'-P energy: -9.354
tors. eta vs tors. theta energy: -14.768
Dist. restrs. and SS energy: 4.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -212.765803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.765803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.264237 (E_RNA)
where:
Base-Base interactions energy: -159.328
where: short stacking energy: -55.700
Base-Backbone interact. energy: -1.177
local terms energy: -53.759983
where:
bonds (distance) C4'-P energy: -10.563
bonds (distance) P-C4' energy: -15.163
flat angles C4'-P-C4' energy: -13.540
flat angles P-C4'-P energy: -2.981
tors. eta vs tors. theta energy: -11.513
Dist. restrs. and SS energy: 1.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -339.956588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.956588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.960848 (E_RNA)
where:
Base-Base interactions energy: -254.049
where: short stacking energy: -99.483
Base-Backbone interact. energy: -0.360
local terms energy: -85.552290
where:
bonds (distance) C4'-P energy: -14.354
bonds (distance) P-C4' energy: -19.330
flat angles C4'-P-C4' energy: -20.584
flat angles P-C4'-P energy: -10.678
tors. eta vs tors. theta energy: -20.606
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 305
Temperature: 0.964286
Total energy: -331.209034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.209034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.289468 (E_RNA)
where:
Base-Base interactions energy: -232.937
where: short stacking energy: -83.919
Base-Backbone interact. energy: -0.175
local terms energy: -98.177422
where:
bonds (distance) C4'-P energy: -20.373
bonds (distance) P-C4' energy: -20.968
flat angles C4'-P-C4' energy: -17.911
flat angles P-C4'-P energy: -14.724
tors. eta vs tors. theta energy: -24.201
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 305
Temperature: 1.028571
Total energy: -324.583219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.583219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.908633 (E_RNA)
where:
Base-Base interactions energy: -230.337
where: short stacking energy: -86.282
Base-Backbone interact. energy: -0.662
local terms energy: -93.909907
where:
bonds (distance) C4'-P energy: -15.203
bonds (distance) P-C4' energy: -20.644
flat angles C4'-P-C4' energy: -22.640
flat angles P-C4'-P energy: -12.922
tors. eta vs tors. theta energy: -22.500
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: 4, replica: 1
=====================================
Write number: 305
Temperature: 1.092857
Total energy: -305.025267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.025267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.216119 (E_RNA)
where:
Base-Base interactions energy: -214.430
where: short stacking energy: -86.335
Base-Backbone interact. energy: -0.299
local terms energy: -90.487679
where:
bonds (distance) C4'-P energy: -13.518
bonds (distance) P-C4' energy: -21.079
flat angles C4'-P-C4' energy: -21.402
flat angles P-C4'-P energy: -12.869
tors. eta vs tors. theta energy: -21.619
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: 6
=====================================
Write number: 305
Temperature: 1.157143
Total energy: -315.203600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.203600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.522353 (E_RNA)
where:
Base-Base interactions energy: -226.150
where: short stacking energy: -88.817
Base-Backbone interact. energy: 1.870
local terms energy: -91.242355
where:
bonds (distance) C4'-P energy: -16.610
bonds (distance) P-C4' energy: -19.388
flat angles C4'-P-C4' energy: -21.635
flat angles P-C4'-P energy: -12.415
tors. eta vs tors. theta energy: -21.194
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 305
Temperature: 1.221429
Total energy: -250.031888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.031888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.011197 (E_RNA)
where:
Base-Base interactions energy: -179.804
where: short stacking energy: -64.194
Base-Backbone interact. energy: -0.972
local terms energy: -75.235443
where:
bonds (distance) C4'-P energy: -16.666
bonds (distance) P-C4' energy: -9.446
flat angles C4'-P-C4' energy: -16.510
flat angles P-C4'-P energy: -14.000
tors. eta vs tors. theta energy: -18.614
Dist. restrs. and SS energy: 5.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 305
Temperature: 1.285714
Total energy: -297.028590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.028590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.160809 (E_RNA)
where:
Base-Base interactions energy: -214.470
where: short stacking energy: -81.110
Base-Backbone interact. energy: -0.541
local terms energy: -82.149197
where:
bonds (distance) C4'-P energy: -18.605
bonds (distance) P-C4' energy: -13.863
flat angles C4'-P-C4' energy: -14.074
flat angles P-C4'-P energy: -13.794
tors. eta vs tors. theta energy: -21.812
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: 7
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -217.536066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.536066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.754974 (E_RNA)
where:
Base-Base interactions energy: -151.250
where: short stacking energy: -54.515
Base-Backbone interact. energy: 0.322
local terms energy: -68.827847
where:
bonds (distance) C4'-P energy: -15.605
bonds (distance) P-C4' energy: -17.072
flat angles C4'-P-C4' energy: -13.124
flat angles P-C4'-P energy: -14.525
tors. eta vs tors. theta energy: -8.502
Dist. restrs. and SS energy: 2.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -337.184076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.184076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.184076 (E_RNA)
where:
Base-Base interactions energy: -247.336
where: short stacking energy: -96.857
Base-Backbone interact. energy: 0.407
local terms energy: -90.254650
where:
bonds (distance) C4'-P energy: -19.151
bonds (distance) P-C4' energy: -19.456
flat angles C4'-P-C4' energy: -17.912
flat angles P-C4'-P energy: -10.811
tors. eta vs tors. theta energy: -22.924
Dist. restrs. and SS energy: 0.000 (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: 306
Temperature: 0.964286
Total energy: -336.392466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.392466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.502081 (E_RNA)
where:
Base-Base interactions energy: -248.361
where: short stacking energy: -99.675
Base-Backbone interact. energy: -1.083
local terms energy: -87.057428
where:
bonds (distance) C4'-P energy: -8.141
bonds (distance) P-C4' energy: -23.019
flat angles C4'-P-C4' energy: -20.070
flat angles P-C4'-P energy: -13.331
tors. eta vs tors. theta energy: -22.496
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 306
Temperature: 1.028571
Total energy: -309.026966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.026966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.191195 (E_RNA)
where:
Base-Base interactions energy: -220.768
where: short stacking energy: -88.385
Base-Backbone interact. energy: -0.225
local terms energy: -88.198542
where:
bonds (distance) C4'-P energy: -19.284
bonds (distance) P-C4' energy: -18.439
flat angles C4'-P-C4' energy: -13.037
flat angles P-C4'-P energy: -16.576
tors. eta vs tors. theta energy: -20.863
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 306
Temperature: 1.092857
Total energy: -334.705399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.705399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.824874 (E_RNA)
where:
Base-Base interactions energy: -243.471
where: short stacking energy: -92.058
Base-Backbone interact. energy: 0.599
local terms energy: -91.953414
where:
bonds (distance) C4'-P energy: -18.175
bonds (distance) P-C4' energy: -18.975
flat angles C4'-P-C4' energy: -18.962
flat angles P-C4'-P energy: -14.595
tors. eta vs tors. theta energy: -21.246
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 306
Temperature: 1.157143
Total energy: -258.215809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.215809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.169010 (E_RNA)
where:
Base-Base interactions energy: -189.675
where: short stacking energy: -69.156
Base-Backbone interact. energy: -0.593
local terms energy: -71.900726
where:
bonds (distance) C4'-P energy: -20.112
bonds (distance) P-C4' energy: -13.362
flat angles C4'-P-C4' energy: -15.124
flat angles P-C4'-P energy: -9.233
tors. eta vs tors. theta energy: -14.069
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: 6, replica: 6
=====================================
Write number: 306
Temperature: 1.221429
Total energy: -301.766716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.766716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.000328 (E_RNA)
where:
Base-Base interactions energy: -219.620
where: short stacking energy: -86.007
Base-Backbone interact. energy: -0.174
local terms energy: -82.206903
where:
bonds (distance) C4'-P energy: -11.267
bonds (distance) P-C4' energy: -18.129
flat angles C4'-P-C4' energy: -16.234
flat angles P-C4'-P energy: -14.451
tors. eta vs tors. theta energy: -22.126
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 306
Temperature: 1.285714
Total energy: -296.527280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.527280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.831708 (E_RNA)
where:
Base-Base interactions energy: -213.673
where: short stacking energy: -86.639
Base-Backbone interact. energy: -0.954
local terms energy: -82.204822
where:
bonds (distance) C4'-P energy: -14.534
bonds (distance) P-C4' energy: -14.042
flat angles C4'-P-C4' energy: -18.058
flat angles P-C4'-P energy: -11.595
tors. eta vs tors. theta energy: -23.976
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: 7
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -197.253094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.253094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.905640 (E_RNA)
where:
Base-Base interactions energy: -128.185
where: short stacking energy: -43.742
Base-Backbone interact. energy: 1.842
local terms energy: -72.562694
where:
bonds (distance) C4'-P energy: -20.924
bonds (distance) P-C4' energy: -14.507
flat angles C4'-P-C4' energy: -18.610
flat angles P-C4'-P energy: -7.278
tors. eta vs tors. theta energy: -11.243
Dist. restrs. and SS energy: 1.653 (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: 307
Temperature: 0.900000
Total energy: -348.895995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.895995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.901986 (E_RNA)
where:
Base-Base interactions energy: -254.728
where: short stacking energy: -99.112
Base-Backbone interact. energy: 0.255
local terms energy: -94.428178
where:
bonds (distance) C4'-P energy: -21.264
bonds (distance) P-C4' energy: -17.439
flat angles C4'-P-C4' energy: -20.600
flat angles P-C4'-P energy: -9.116
tors. eta vs tors. theta energy: -26.009
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: 307
Temperature: 0.964286
Total energy: -328.011996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.011996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.083314 (E_RNA)
where:
Base-Base interactions energy: -234.048
where: short stacking energy: -87.723
Base-Backbone interact. energy: 0.315
local terms energy: -94.350350
where:
bonds (distance) C4'-P energy: -18.387
bonds (distance) P-C4' energy: -18.848
flat angles C4'-P-C4' energy: -20.103
flat angles P-C4'-P energy: -13.072
tors. eta vs tors. theta energy: -23.941
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: 1
=====================================
Write number: 307
Temperature: 1.028571
Total energy: -319.705752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.705752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.737784 (E_RNA)
where:
Base-Base interactions energy: -228.736
where: short stacking energy: -86.414
Base-Backbone interact. energy: -0.812
local terms energy: -90.190166
where:
bonds (distance) C4'-P energy: -10.654
bonds (distance) P-C4' energy: -20.870
flat angles C4'-P-C4' energy: -19.999
flat angles P-C4'-P energy: -15.621
tors. eta vs tors. theta energy: -23.047
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: 307
Temperature: 1.092857
Total energy: -326.557563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.557563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.557563 (E_RNA)
where:
Base-Base interactions energy: -233.092
where: short stacking energy: -86.001
Base-Backbone interact. energy: -0.437
local terms energy: -93.028434
where:
bonds (distance) C4'-P energy: -24.054
bonds (distance) P-C4' energy: -16.703
flat angles C4'-P-C4' energy: -21.725
flat angles P-C4'-P energy: -9.456
tors. eta vs tors. theta energy: -21.091
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: 5, replica: 4
=====================================
Write number: 307
Temperature: 1.157143
Total energy: -271.958627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.958627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.875272 (E_RNA)
where:
Base-Base interactions energy: -189.372
where: short stacking energy: -72.791
Base-Backbone interact. energy: -1.731
local terms energy: -83.772367
where:
bonds (distance) C4'-P energy: -18.701
bonds (distance) P-C4' energy: -20.170
flat angles C4'-P-C4' energy: -16.296
flat angles P-C4'-P energy: -12.563
tors. eta vs tors. theta energy: -16.042
Dist. restrs. and SS energy: 2.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 307
Temperature: 1.221429
Total energy: -295.024993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.024993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.070730 (E_RNA)
where:
Base-Base interactions energy: -212.076
where: short stacking energy: -84.822
Base-Backbone interact. energy: 0.245
local terms energy: -83.239484
where:
bonds (distance) C4'-P energy: -12.722
bonds (distance) P-C4' energy: -15.841
flat angles C4'-P-C4' energy: -22.087
flat angles P-C4'-P energy: -13.067
tors. eta vs tors. theta energy: -19.523
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: 307
Temperature: 1.285714
Total energy: -297.308499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.308499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.775337 (E_RNA)
where:
Base-Base interactions energy: -210.011
where: short stacking energy: -80.564
Base-Backbone interact. energy: -0.586
local terms energy: -87.177848
where:
bonds (distance) C4'-P energy: -9.860
bonds (distance) P-C4' energy: -18.864
flat angles C4'-P-C4' energy: -18.221
flat angles P-C4'-P energy: -15.358
tors. eta vs tors. theta energy: -24.874
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -205.546213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.546213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.353638 (E_RNA)
where:
Base-Base interactions energy: -152.869
where: short stacking energy: -66.759
Base-Backbone interact. energy: -0.014
local terms energy: -60.470813
where:
bonds (distance) C4'-P energy: -11.663
bonds (distance) P-C4' energy: -15.590
flat angles C4'-P-C4' energy: -15.155
flat angles P-C4'-P energy: -7.210
tors. eta vs tors. theta energy: -10.852
Dist. restrs. and SS energy: 7.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -351.185569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.185569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.222499 (E_RNA)
where:
Base-Base interactions energy: -250.646
where: short stacking energy: -99.738
Base-Backbone interact. energy: 1.960
local terms energy: -102.536426
where:
bonds (distance) C4'-P energy: -16.210
bonds (distance) P-C4' energy: -19.888
flat angles C4'-P-C4' energy: -21.289
flat angles P-C4'-P energy: -16.678
tors. eta vs tors. theta energy: -28.471
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: 3
=====================================
Write number: 308
Temperature: 0.964286
Total energy: -333.878856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.878856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.948866 (E_RNA)
where:
Base-Base interactions energy: -239.211
where: short stacking energy: -89.074
Base-Backbone interact. energy: 0.418
local terms energy: -95.156704
where:
bonds (distance) C4'-P energy: -19.977
bonds (distance) P-C4' energy: -18.871
flat angles C4'-P-C4' energy: -19.575
flat angles P-C4'-P energy: -11.736
tors. eta vs tors. theta energy: -24.997
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 308
Temperature: 1.028571
Total energy: -326.430295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.430295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.486305 (E_RNA)
where:
Base-Base interactions energy: -234.463
where: short stacking energy: -93.916
Base-Backbone interact. energy: -0.179
local terms energy: -91.843994
where:
bonds (distance) C4'-P energy: -13.521
bonds (distance) P-C4' energy: -18.949
flat angles C4'-P-C4' energy: -17.931
flat angles P-C4'-P energy: -13.938
tors. eta vs tors. theta energy: -27.505
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: 5
=====================================
Write number: 308
Temperature: 1.092857
Total energy: -319.053445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.053445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.381957 (E_RNA)
where:
Base-Base interactions energy: -225.962
where: short stacking energy: -90.922
Base-Backbone interact. energy: -0.449
local terms energy: -92.971242
where:
bonds (distance) C4'-P energy: -13.459
bonds (distance) P-C4' energy: -21.256
flat angles C4'-P-C4' energy: -22.724
flat angles P-C4'-P energy: -12.689
tors. eta vs tors. theta energy: -22.843
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 308
Temperature: 1.157143
Total energy: -304.656905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.656905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.865592 (E_RNA)
where:
Base-Base interactions energy: -214.747
where: short stacking energy: -86.606
Base-Backbone interact. energy: -0.631
local terms energy: -89.487512
where:
bonds (distance) C4'-P energy: -12.653
bonds (distance) P-C4' energy: -23.448
flat angles C4'-P-C4' energy: -22.673
flat angles P-C4'-P energy: -9.598
tors. eta vs tors. theta energy: -21.116
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 308
Temperature: 1.221429
Total energy: -260.415714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.415714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.954101 (E_RNA)
where:
Base-Base interactions energy: -181.094
where: short stacking energy: -71.403
Base-Backbone interact. energy: -0.455
local terms energy: -84.405627
where:
bonds (distance) C4'-P energy: -14.023
bonds (distance) P-C4' energy: -18.387
flat angles C4'-P-C4' energy: -18.947
flat angles P-C4'-P energy: -16.620
tors. eta vs tors. theta energy: -16.430
Dist. restrs. and SS energy: 5.538 (S_DIST_RNA)
chem. 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: -287.326495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.326495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.519572 (E_RNA)
where:
Base-Base interactions energy: -214.009
where: short stacking energy: -79.914
Base-Backbone interact. energy: 2.261
local terms energy: -75.771665
where:
bonds (distance) C4'-P energy: -8.486
bonds (distance) P-C4' energy: -19.273
flat angles C4'-P-C4' energy: -10.208
flat angles P-C4'-P energy: -18.679
tors. eta vs tors. theta energy: -19.126
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: 7
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -193.063287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.063287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.678275 (E_RNA)
where:
Base-Base interactions energy: -124.607
where: short stacking energy: -49.682
Base-Backbone interact. energy: -1.358
local terms energy: -74.713169
where:
bonds (distance) C4'-P energy: -17.844
bonds (distance) P-C4' energy: -18.903
flat angles C4'-P-C4' energy: -13.916
flat angles P-C4'-P energy: -12.363
tors. eta vs tors. theta energy: -11.688
Dist. restrs. and SS energy: 7.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -348.782169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.782169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.867108 (E_RNA)
where:
Base-Base interactions energy: -263.047
where: short stacking energy: -101.706
Base-Backbone interact. energy: 2.814
local terms energy: -88.634399
where:
bonds (distance) C4'-P energy: -17.120
bonds (distance) P-C4' energy: -14.048
flat angles C4'-P-C4' energy: -21.863
flat angles P-C4'-P energy: -12.654
tors. eta vs tors. theta energy: -22.949
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 309
Temperature: 0.964286
Total energy: -326.997034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.997034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.339641 (E_RNA)
where:
Base-Base interactions energy: -231.780
where: short stacking energy: -100.755
Base-Backbone interact. energy: -0.172
local terms energy: -95.387211
where:
bonds (distance) C4'-P energy: -21.148
bonds (distance) P-C4' energy: -18.847
flat angles C4'-P-C4' energy: -16.955
flat angles P-C4'-P energy: -15.108
tors. eta vs tors. theta energy: -23.329
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: 3, replica: 3
=====================================
Write number: 309
Temperature: 1.028571
Total energy: -326.461721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.461721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.907267 (E_RNA)
where:
Base-Base interactions energy: -245.593
where: short stacking energy: -92.807
Base-Backbone interact. energy: -0.269
local terms energy: -81.045433
where:
bonds (distance) C4'-P energy: -14.279
bonds (distance) P-C4' energy: -16.396
flat angles C4'-P-C4' energy: -13.956
flat angles P-C4'-P energy: -12.859
tors. eta vs tors. theta energy: -23.554
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: 4, replica: 5
=====================================
Write number: 309
Temperature: 1.092857
Total energy: -306.645037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.645037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.777376 (E_RNA)
where:
Base-Base interactions energy: -225.320
where: short stacking energy: -82.034
Base-Backbone interact. energy: 0.139
local terms energy: -81.596625
where:
bonds (distance) C4'-P energy: -13.970
bonds (distance) P-C4' energy: -15.680
flat angles C4'-P-C4' energy: -20.089
flat angles P-C4'-P energy: -14.528
tors. eta vs tors. theta energy: -17.330
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: 2
=====================================
Write number: 309
Temperature: 1.157143
Total energy: -310.450733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.450733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.570346 (E_RNA)
where:
Base-Base interactions energy: -220.635
where: short stacking energy: -89.203
Base-Backbone interact. energy: -1.359
local terms energy: -88.576111
where:
bonds (distance) C4'-P energy: -15.971
bonds (distance) P-C4' energy: -19.764
flat angles C4'-P-C4' energy: -15.608
flat angles P-C4'-P energy: -14.282
tors. eta vs tors. theta energy: -22.951
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: 309
Temperature: 1.221429
Total energy: -290.471234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.471234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.719580 (E_RNA)
where:
Base-Base interactions energy: -205.609
where: short stacking energy: -78.229
Base-Backbone interact. energy: -0.402
local terms energy: -84.708678
where:
bonds (distance) C4'-P energy: -16.037
bonds (distance) P-C4' energy: -19.818
flat angles C4'-P-C4' energy: -17.956
flat angles P-C4'-P energy: -14.431
tors. eta vs tors. theta energy: -16.466
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 309
Temperature: 1.285714
Total energy: -234.809855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.809855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.691102 (E_RNA)
where:
Base-Base interactions energy: -171.609
where: short stacking energy: -65.053
Base-Backbone interact. energy: -0.397
local terms energy: -68.685977
where:
bonds (distance) C4'-P energy: -16.943
bonds (distance) P-C4' energy: -20.333
flat angles C4'-P-C4' energy: -10.448
flat angles P-C4'-P energy: -12.856
tors. eta vs tors. theta energy: -8.106
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: 8, replica: 7
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -190.691384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.691384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.591148 (E_RNA)
where:
Base-Base interactions energy: -138.942
where: short stacking energy: -59.994
Base-Backbone interact. energy: -0.196
local terms energy: -57.452960
where:
bonds (distance) C4'-P energy: -12.723
bonds (distance) P-C4' energy: -19.865
flat angles C4'-P-C4' energy: -10.756
flat angles P-C4'-P energy: -6.154
tors. eta vs tors. theta energy: -7.956
Dist. restrs. and SS energy: 5.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -356.760704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.760704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.832999 (E_RNA)
where:
Base-Base interactions energy: -260.098
where: short stacking energy: -109.496
Base-Backbone interact. energy: -0.004
local terms energy: -96.731887
where:
bonds (distance) C4'-P energy: -20.031
bonds (distance) P-C4' energy: -17.039
flat angles C4'-P-C4' energy: -21.484
flat angles P-C4'-P energy: -14.032
tors. eta vs tors. theta energy: -24.146
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: 1
=====================================
Write number: 310
Temperature: 0.964286
Total energy: -330.183854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.183854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.251151 (E_RNA)
where:
Base-Base interactions energy: -241.508
where: short stacking energy: -98.702
Base-Backbone interact. energy: -0.364
local terms energy: -88.378733
where:
bonds (distance) C4'-P energy: -16.309
bonds (distance) P-C4' energy: -12.497
flat angles C4'-P-C4' energy: -20.297
flat angles P-C4'-P energy: -13.689
tors. eta vs tors. theta energy: -25.586
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: 3
=====================================
Write number: 310
Temperature: 1.028571
Total energy: -324.444884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.444884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.666548 (E_RNA)
where:
Base-Base interactions energy: -231.599
where: short stacking energy: -98.133
Base-Backbone interact. energy: -0.159
local terms energy: -92.908844
where:
bonds (distance) C4'-P energy: -16.277
bonds (distance) P-C4' energy: -20.637
flat angles C4'-P-C4' energy: -20.432
flat angles P-C4'-P energy: -14.353
tors. eta vs tors. theta energy: -21.210
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 310
Temperature: 1.092857
Total energy: -312.996215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.996215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.091024 (E_RNA)
where:
Base-Base interactions energy: -228.209
where: short stacking energy: -87.731
Base-Backbone interact. energy: -0.430
local terms energy: -84.452539
where:
bonds (distance) C4'-P energy: -14.826
bonds (distance) P-C4' energy: -18.025
flat angles C4'-P-C4' energy: -18.926
flat angles P-C4'-P energy: -15.918
tors. eta vs tors. theta energy: -16.758
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: 2
=====================================
Write number: 310
Temperature: 1.157143
Total energy: -307.476231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.476231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.585629 (E_RNA)
where:
Base-Base interactions energy: -211.124
where: short stacking energy: -74.764
Base-Backbone interact. energy: -0.226
local terms energy: -96.235540
where:
bonds (distance) C4'-P energy: -13.600
bonds (distance) P-C4' energy: -21.199
flat angles C4'-P-C4' energy: -21.523
flat angles P-C4'-P energy: -16.339
tors. eta vs tors. theta energy: -23.574
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: 310
Temperature: 1.221429
Total energy: -285.045345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.045345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.505145 (E_RNA)
where:
Base-Base interactions energy: -213.724
where: short stacking energy: -85.503
Base-Backbone interact. energy: -0.225
local terms energy: -71.555390
where:
bonds (distance) C4'-P energy: -8.849
bonds (distance) P-C4' energy: -18.092
flat angles C4'-P-C4' energy: -15.071
flat angles P-C4'-P energy: -12.662
tors. eta vs tors. theta energy: -16.881
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: 7, replica: 7
=====================================
Write number: 310
Temperature: 1.285714
Total energy: -204.960122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.960122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.981189 (E_RNA)
where:
Base-Base interactions energy: -141.655
where: short stacking energy: -53.329
Base-Backbone interact. energy: -0.556
local terms energy: -69.769795
where:
bonds (distance) C4'-P energy: -14.359
bonds (distance) P-C4' energy: -17.051
flat angles C4'-P-C4' energy: -13.344
flat angles P-C4'-P energy: -9.500
tors. eta vs tors. theta energy: -15.515
Dist. restrs. and SS energy: 7.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -224.472024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.472024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.169282 (E_RNA)
where:
Base-Base interactions energy: -162.123
where: short stacking energy: -64.037
Base-Backbone interact. energy: -0.651
local terms energy: -68.395227
where:
bonds (distance) C4'-P energy: -16.808
bonds (distance) P-C4' energy: -23.117
flat angles C4'-P-C4' energy: -9.390
flat angles P-C4'-P energy: -10.815
tors. eta vs tors. theta energy: -8.265
Dist. restrs. and SS energy: 6.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -346.219139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.219139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.258478 (E_RNA)
where:
Base-Base interactions energy: -256.120
where: short stacking energy: -99.249
Base-Backbone interact. energy: 1.833
local terms energy: -91.971208
where:
bonds (distance) C4'-P energy: -17.371
bonds (distance) P-C4' energy: -17.863
flat angles C4'-P-C4' energy: -22.261
flat angles P-C4'-P energy: -9.454
tors. eta vs tors. theta energy: -25.022
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 311
Temperature: 0.964286
Total energy: -324.620718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.620718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.764398 (E_RNA)
where:
Base-Base interactions energy: -228.775
where: short stacking energy: -86.410
Base-Backbone interact. energy: 0.618
local terms energy: -96.607911
where:
bonds (distance) C4'-P energy: -22.245
bonds (distance) P-C4' energy: -16.992
flat angles C4'-P-C4' energy: -19.940
flat angles P-C4'-P energy: -14.326
tors. eta vs tors. theta energy: -23.105
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: 1
=====================================
Write number: 311
Temperature: 1.028571
Total energy: -325.848578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.848578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.046128 (E_RNA)
where:
Base-Base interactions energy: -226.946
where: short stacking energy: -97.744
Base-Backbone interact. energy: -0.479
local terms energy: -98.620915
where:
bonds (distance) C4'-P energy: -12.943
bonds (distance) P-C4' energy: -21.676
flat angles C4'-P-C4' energy: -23.588
flat angles P-C4'-P energy: -15.097
tors. eta vs tors. theta energy: -25.318
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 311
Temperature: 1.092857
Total energy: -311.907158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.907158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.187895 (E_RNA)
where:
Base-Base interactions energy: -222.435
where: short stacking energy: -81.005
Base-Backbone interact. energy: 0.291
local terms energy: -90.043883
where:
bonds (distance) C4'-P energy: -16.267
bonds (distance) P-C4' energy: -16.881
flat angles C4'-P-C4' energy: -18.574
flat angles P-C4'-P energy: -15.604
tors. eta vs tors. theta energy: -22.718
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: 5
=====================================
Write number: 311
Temperature: 1.157143
Total energy: -303.371077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.371077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.405362 (E_RNA)
where:
Base-Base interactions energy: -224.519
where: short stacking energy: -92.870
Base-Backbone interact. energy: 0.344
local terms energy: -79.231158
where:
bonds (distance) C4'-P energy: -12.437
bonds (distance) P-C4' energy: -19.170
flat angles C4'-P-C4' energy: -17.025
flat angles P-C4'-P energy: -10.949
tors. eta vs tors. theta energy: -19.651
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: 6
=====================================
Write number: 311
Temperature: 1.221429
Total energy: -287.043135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.043135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.272375 (E_RNA)
where:
Base-Base interactions energy: -200.313
where: short stacking energy: -78.051
Base-Backbone interact. energy: -0.573
local terms energy: -86.386433
where:
bonds (distance) C4'-P energy: -13.716
bonds (distance) P-C4' energy: -19.909
flat angles C4'-P-C4' energy: -18.939
flat angles P-C4'-P energy: -12.940
tors. eta vs tors. theta energy: -20.882
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: 7
=====================================
Write number: 311
Temperature: 1.285714
Total energy: -202.078497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.078497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.952617 (E_RNA)
where:
Base-Base interactions energy: -143.339
where: short stacking energy: -58.320
Base-Backbone interact. energy: 0.807
local terms energy: -65.420098
where:
bonds (distance) C4'-P energy: -12.346
bonds (distance) P-C4' energy: -12.355
flat angles C4'-P-C4' energy: -16.186
flat angles P-C4'-P energy: -9.013
tors. eta vs tors. theta energy: -15.520
Dist. restrs. and SS energy: 5.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -206.001086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.001086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.831701 (E_RNA)
where:
Base-Base interactions energy: -145.641
where: short stacking energy: -55.505
Base-Backbone interact. energy: -0.368
local terms energy: -66.822868
where:
bonds (distance) C4'-P energy: -8.811
bonds (distance) P-C4' energy: -16.705
flat angles C4'-P-C4' energy: -16.201
flat angles P-C4'-P energy: -14.524
tors. eta vs tors. theta energy: -10.582
Dist. restrs. and SS energy: 6.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -348.322551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.322551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.322551 (E_RNA)
where:
Base-Base interactions energy: -256.333
where: short stacking energy: -98.306
Base-Backbone interact. energy: 0.050
local terms energy: -92.038940
where:
bonds (distance) C4'-P energy: -18.316
bonds (distance) P-C4' energy: -17.681
flat angles C4'-P-C4' energy: -20.627
flat angles P-C4'-P energy: -13.629
tors. eta vs tors. theta energy: -21.785
Dist. restrs. and SS energy: 0.000 (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: 312
Temperature: 0.964286
Total energy: -331.274945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.274945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.277664 (E_RNA)
where:
Base-Base interactions energy: -234.467
where: short stacking energy: -98.868
Base-Backbone interact. energy: -0.413
local terms energy: -96.398153
where:
bonds (distance) C4'-P energy: -17.492
bonds (distance) P-C4' energy: -21.160
flat angles C4'-P-C4' energy: -17.266
flat angles P-C4'-P energy: -16.955
tors. eta vs tors. theta energy: -23.526
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: 312
Temperature: 1.028571
Total energy: -321.661383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.661383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.934870 (E_RNA)
where:
Base-Base interactions energy: -221.625
where: short stacking energy: -86.786
Base-Backbone interact. energy: -0.510
local terms energy: -99.799721
where:
bonds (distance) C4'-P energy: -20.009
bonds (distance) P-C4' energy: -18.793
flat angles C4'-P-C4' energy: -20.273
flat angles P-C4'-P energy: -14.690
tors. eta vs tors. theta energy: -26.034
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: 2
=====================================
Write number: 312
Temperature: 1.092857
Total energy: -304.567762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.567762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.704713 (E_RNA)
where:
Base-Base interactions energy: -219.602
where: short stacking energy: -86.880
Base-Backbone interact. energy: -0.959
local terms energy: -84.142986
where:
bonds (distance) C4'-P energy: -16.937
bonds (distance) P-C4' energy: -18.436
flat angles C4'-P-C4' energy: -14.589
flat angles P-C4'-P energy: -15.422
tors. eta vs tors. theta energy: -18.758
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: 312
Temperature: 1.157143
Total energy: -315.449181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.449181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.507214 (E_RNA)
where:
Base-Base interactions energy: -225.507
where: short stacking energy: -88.622
Base-Backbone interact. energy: 1.736
local terms energy: -91.735849
where:
bonds (distance) C4'-P energy: -17.782
bonds (distance) P-C4' energy: -17.682
flat angles C4'-P-C4' energy: -20.273
flat angles P-C4'-P energy: -15.580
tors. eta vs tors. theta energy: -20.419
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 312
Temperature: 1.221429
Total energy: -285.371229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.371229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.447070 (E_RNA)
where:
Base-Base interactions energy: -203.829
where: short stacking energy: -85.239
Base-Backbone interact. energy: -0.182
local terms energy: -81.435400
where:
bonds (distance) C4'-P energy: -10.471
bonds (distance) P-C4' energy: -22.623
flat angles C4'-P-C4' energy: -19.814
flat angles P-C4'-P energy: -7.402
tors. eta vs tors. theta energy: -21.125
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: 312
Temperature: 1.285714
Total energy: -249.185130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.185130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.629003 (E_RNA)
where:
Base-Base interactions energy: -175.650
where: short stacking energy: -82.203
Base-Backbone interact. energy: -0.238
local terms energy: -80.740609
where:
bonds (distance) C4'-P energy: -16.151
bonds (distance) P-C4' energy: -18.318
flat angles C4'-P-C4' energy: -15.038
flat angles P-C4'-P energy: -10.831
tors. eta vs tors. theta energy: -20.403
Dist. restrs. and SS energy: 7.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -220.242295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.242295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.889219 (E_RNA)
where:
Base-Base interactions energy: -152.887
where: short stacking energy: -60.183
Base-Backbone interact. energy: -0.382
local terms energy: -72.621017
where:
bonds (distance) C4'-P energy: -13.138
bonds (distance) P-C4' energy: -18.845
flat angles C4'-P-C4' energy: -18.169
flat angles P-C4'-P energy: -7.279
tors. eta vs tors. theta energy: -15.189
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: 1, replica: 8
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -351.270180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.270180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.346592 (E_RNA)
where:
Base-Base interactions energy: -249.256
where: short stacking energy: -100.101
Base-Backbone interact. energy: 1.024
local terms energy: -103.114436
where:
bonds (distance) C4'-P energy: -22.527
bonds (distance) P-C4' energy: -19.769
flat angles C4'-P-C4' energy: -21.447
flat angles P-C4'-P energy: -15.675
tors. eta vs tors. theta energy: -23.696
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: 1
=====================================
Write number: 313
Temperature: 0.964286
Total energy: -332.309284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.309284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.764004 (E_RNA)
where:
Base-Base interactions energy: -229.081
where: short stacking energy: -93.309
Base-Backbone interact. energy: -0.505
local terms energy: -103.178439
where:
bonds (distance) C4'-P energy: -19.753
bonds (distance) P-C4' energy: -19.946
flat angles C4'-P-C4' energy: -22.155
flat angles P-C4'-P energy: -17.598
tors. eta vs tors. theta energy: -23.727
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 313
Temperature: 1.028571
Total energy: -323.685631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.685631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.967421 (E_RNA)
where:
Base-Base interactions energy: -234.276
where: short stacking energy: -94.344
Base-Backbone interact. energy: -0.100
local terms energy: -89.591992
where:
bonds (distance) C4'-P energy: -10.136
bonds (distance) P-C4' energy: -19.945
flat angles C4'-P-C4' energy: -23.862
flat angles P-C4'-P energy: -12.097
tors. eta vs tors. theta energy: -23.552
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: 4, replica: 2
=====================================
Write number: 313
Temperature: 1.092857
Total energy: -306.206336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.206336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.236297 (E_RNA)
where:
Base-Base interactions energy: -222.994
where: short stacking energy: -87.504
Base-Backbone interact. energy: -0.295
local terms energy: -82.947716
where:
bonds (distance) C4'-P energy: -18.594
bonds (distance) P-C4' energy: -16.323
flat angles C4'-P-C4' energy: -15.405
flat angles P-C4'-P energy: -9.394
tors. eta vs tors. theta energy: -23.231
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: 5
=====================================
Write number: 313
Temperature: 1.157143
Total energy: -302.205520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.205520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.316337 (E_RNA)
where:
Base-Base interactions energy: -218.190
where: short stacking energy: -84.567
Base-Backbone interact. energy: -0.635
local terms energy: -83.490835
where:
bonds (distance) C4'-P energy: -15.729
bonds (distance) P-C4' energy: -13.594
flat angles C4'-P-C4' energy: -14.865
flat angles P-C4'-P energy: -19.041
tors. eta vs tors. theta energy: -20.262
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 313
Temperature: 1.221429
Total energy: -295.303988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.303988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.574722 (E_RNA)
where:
Base-Base interactions energy: -206.084
where: short stacking energy: -81.287
Base-Backbone interact. energy: -1.078
local terms energy: -88.412074
where:
bonds (distance) C4'-P energy: -16.938
bonds (distance) P-C4' energy: -20.762
flat angles C4'-P-C4' energy: -19.811
flat angles P-C4'-P energy: -11.082
tors. eta vs tors. theta energy: -19.818
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: 7
=====================================
Write number: 313
Temperature: 1.285714
Total energy: -218.972168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.972168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.540516 (E_RNA)
where:
Base-Base interactions energy: -149.016
where: short stacking energy: -67.910
Base-Backbone interact. energy: 0.625
local terms energy: -80.149124
where:
bonds (distance) C4'-P energy: -6.095
bonds (distance) P-C4' energy: -22.510
flat angles C4'-P-C4' energy: -18.021
flat angles P-C4'-P energy: -16.900
tors. eta vs tors. theta energy: -16.623
Dist. restrs. and SS energy: 9.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -209.687849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.687849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.444768 (E_RNA)
where:
Base-Base interactions energy: -148.682
where: short stacking energy: -54.329
Base-Backbone interact. energy: -0.304
local terms energy: -65.458701
where:
bonds (distance) C4'-P energy: -11.630
bonds (distance) P-C4' energy: -16.805
flat angles C4'-P-C4' energy: -18.061
flat angles P-C4'-P energy: -12.743
tors. eta vs tors. theta energy: -6.218
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: 8
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -347.732681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.732681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.764432 (E_RNA)
where:
Base-Base interactions energy: -251.479
where: short stacking energy: -97.209
Base-Backbone interact. energy: -0.244
local terms energy: -96.041717
where:
bonds (distance) C4'-P energy: -19.061
bonds (distance) P-C4' energy: -14.198
flat angles C4'-P-C4' energy: -22.832
flat angles P-C4'-P energy: -15.357
tors. eta vs tors. theta energy: -24.594
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: 1
=====================================
Write number: 314
Temperature: 0.964286
Total energy: -332.252715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.252715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.345355 (E_RNA)
where:
Base-Base interactions energy: -236.282
where: short stacking energy: -93.343
Base-Backbone interact. energy: -1.158
local terms energy: -94.905333
where:
bonds (distance) C4'-P energy: -17.678
bonds (distance) P-C4' energy: -17.646
flat angles C4'-P-C4' energy: -21.065
flat angles P-C4'-P energy: -13.371
tors. eta vs tors. theta energy: -25.146
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 314
Temperature: 1.028571
Total energy: -315.151650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.151650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.151650 (E_RNA)
where:
Base-Base interactions energy: -233.606
where: short stacking energy: -94.582
Base-Backbone interact. energy: 1.545
local terms energy: -83.090429
where:
bonds (distance) C4'-P energy: -11.875
bonds (distance) P-C4' energy: -18.297
flat angles C4'-P-C4' energy: -19.235
flat angles P-C4'-P energy: -11.255
tors. eta vs tors. theta energy: -22.428
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 314
Temperature: 1.092857
Total energy: -319.965637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.965637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.103082 (E_RNA)
where:
Base-Base interactions energy: -230.688
where: short stacking energy: -98.351
Base-Backbone interact. energy: 1.252
local terms energy: -90.667650
where:
bonds (distance) C4'-P energy: -12.631
bonds (distance) P-C4' energy: -19.632
flat angles C4'-P-C4' energy: -19.481
flat angles P-C4'-P energy: -13.611
tors. eta vs tors. theta energy: -25.313
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 314
Temperature: 1.157143
Total energy: -294.609000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.609000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.613790 (E_RNA)
where:
Base-Base interactions energy: -203.353
where: short stacking energy: -77.631
Base-Backbone interact. energy: -0.530
local terms energy: -90.730964
where:
bonds (distance) C4'-P energy: -21.048
bonds (distance) P-C4' energy: -20.948
flat angles C4'-P-C4' energy: -15.488
flat angles P-C4'-P energy: -13.766
tors. eta vs tors. theta energy: -19.481
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: 314
Temperature: 1.221429
Total energy: -287.626237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.626237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.779361 (E_RNA)
where:
Base-Base interactions energy: -207.741
where: short stacking energy: -74.307
Base-Backbone interact. energy: -0.624
local terms energy: -79.414327
where:
bonds (distance) C4'-P energy: -12.526
bonds (distance) P-C4' energy: -14.304
flat angles C4'-P-C4' energy: -21.228
flat angles P-C4'-P energy: -12.183
tors. eta vs tors. theta energy: -19.173
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: 314
Temperature: 1.285714
Total energy: -226.458655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.458655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.345468 (E_RNA)
where:
Base-Base interactions energy: -170.175
where: short stacking energy: -75.125
Base-Backbone interact. energy: -0.066
local terms energy: -60.103950
where:
bonds (distance) C4'-P energy: -11.485
bonds (distance) P-C4' energy: -8.912
flat angles C4'-P-C4' energy: -15.076
flat angles P-C4'-P energy: -4.368
tors. eta vs tors. theta energy: -20.263
Dist. restrs. and SS energy: 3.887 (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: 7
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -212.789639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.789639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.691179 (E_RNA)
where:
Base-Base interactions energy: -143.017
where: short stacking energy: -56.494
Base-Backbone interact. energy: -0.389
local terms energy: -77.285306
where:
bonds (distance) C4'-P energy: -16.901
bonds (distance) P-C4' energy: -12.941
flat angles C4'-P-C4' energy: -19.074
flat angles P-C4'-P energy: -13.986
tors. eta vs tors. theta energy: -14.384
Dist. restrs. and SS energy: 7.902 (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: 8
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -343.628519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.628519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.750720 (E_RNA)
where:
Base-Base interactions energy: -245.931
where: short stacking energy: -91.010
Base-Backbone interact. energy: -0.747
local terms energy: -97.072459
where:
bonds (distance) C4'-P energy: -18.064
bonds (distance) P-C4' energy: -18.011
flat angles C4'-P-C4' energy: -22.220
flat angles P-C4'-P energy: -13.288
tors. eta vs tors. theta energy: -25.489
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 315
Temperature: 0.964286
Total energy: -316.917681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.917681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.000052 (E_RNA)
where:
Base-Base interactions energy: -224.116
where: short stacking energy: -93.618
Base-Backbone interact. energy: -0.472
local terms energy: -92.411874
where:
bonds (distance) C4'-P energy: -18.453
bonds (distance) P-C4' energy: -18.665
flat angles C4'-P-C4' energy: -18.370
flat angles P-C4'-P energy: -11.381
tors. eta vs tors. theta energy: -25.543
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 315
Temperature: 1.028571
Total energy: -323.738595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.738595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.897809 (E_RNA)
where:
Base-Base interactions energy: -229.246
where: short stacking energy: -93.352
Base-Backbone interact. energy: -1.175
local terms energy: -93.476043
where:
bonds (distance) C4'-P energy: -18.263
bonds (distance) P-C4' energy: -20.943
flat angles C4'-P-C4' energy: -16.657
flat angles P-C4'-P energy: -13.359
tors. eta vs tors. theta energy: -24.254
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 315
Temperature: 1.092857
Total energy: -327.206249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.206249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.261670 (E_RNA)
where:
Base-Base interactions energy: -239.720
where: short stacking energy: -100.151
Base-Backbone interact. energy: -0.560
local terms energy: -86.981609
where:
bonds (distance) C4'-P energy: -16.953
bonds (distance) P-C4' energy: -17.745
flat angles C4'-P-C4' energy: -17.623
flat angles P-C4'-P energy: -11.092
tors. eta vs tors. theta energy: -23.568
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 315
Temperature: 1.157143
Total energy: -287.263849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.263849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.613952 (E_RNA)
where:
Base-Base interactions energy: -195.524
where: short stacking energy: -79.839
Base-Backbone interact. energy: -0.401
local terms energy: -91.688578
where:
bonds (distance) C4'-P energy: -16.391
bonds (distance) P-C4' energy: -21.177
flat angles C4'-P-C4' energy: -19.928
flat angles P-C4'-P energy: -13.657
tors. eta vs tors. theta energy: -20.535
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 315
Temperature: 1.221429
Total energy: -292.632140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.632140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.816895 (E_RNA)
where:
Base-Base interactions energy: -221.089
where: short stacking energy: -86.096
Base-Backbone interact. energy: 1.916
local terms energy: -73.643414
where:
bonds (distance) C4'-P energy: -7.576
bonds (distance) P-C4' energy: -20.721
flat angles C4'-P-C4' energy: -17.425
flat angles P-C4'-P energy: -9.778
tors. eta vs tors. theta energy: -18.144
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: 4
=====================================
Write number: 315
Temperature: 1.285714
Total energy: -238.859423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.859423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.263178 (E_RNA)
where:
Base-Base interactions energy: -164.205
where: short stacking energy: -73.570
Base-Backbone interact. energy: -0.466
local terms energy: -78.591778
where:
bonds (distance) C4'-P energy: -14.080
bonds (distance) P-C4' energy: -17.571
flat angles C4'-P-C4' energy: -16.890
flat angles P-C4'-P energy: -10.125
tors. eta vs tors. theta energy: -19.926
Dist. restrs. and SS energy: 4.404 (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: 7
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -203.355080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.355080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.974170 (E_RNA)
where:
Base-Base interactions energy: -139.335
where: short stacking energy: -55.009
Base-Backbone interact. energy: -0.835
local terms energy: -72.804134
where:
bonds (distance) C4'-P energy: -11.663
bonds (distance) P-C4' energy: -17.682
flat angles C4'-P-C4' energy: -20.137
flat angles P-C4'-P energy: -13.234
tors. eta vs tors. theta energy: -10.087
Dist. restrs. and SS energy: 9.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -346.349637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.349637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.390906 (E_RNA)
where:
Base-Base interactions energy: -251.649
where: short stacking energy: -108.738
Base-Backbone interact. energy: 0.933
local terms energy: -95.675668
where:
bonds (distance) C4'-P energy: -19.782
bonds (distance) P-C4' energy: -17.550
flat angles C4'-P-C4' energy: -18.414
flat angles P-C4'-P energy: -13.527
tors. eta vs tors. theta energy: -26.403
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: 316
Temperature: 0.964286
Total energy: -314.093615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.093615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.252152 (E_RNA)
where:
Base-Base interactions energy: -226.793
where: short stacking energy: -92.128
Base-Backbone interact. energy: 1.937
local terms energy: -89.396152
where:
bonds (distance) C4'-P energy: -20.345
bonds (distance) P-C4' energy: -21.922
flat angles C4'-P-C4' energy: -15.022
flat angles P-C4'-P energy: -12.471
tors. eta vs tors. theta energy: -19.636
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: 3
=====================================
Write number: 316
Temperature: 1.028571
Total energy: -335.881742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.881742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.895458 (E_RNA)
where:
Base-Base interactions energy: -242.411
where: short stacking energy: -95.848
Base-Backbone interact. energy: -0.636
local terms energy: -92.848198
where:
bonds (distance) C4'-P energy: -17.995
bonds (distance) P-C4' energy: -18.806
flat angles C4'-P-C4' energy: -18.752
flat angles P-C4'-P energy: -14.767
tors. eta vs tors. theta energy: -22.530
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: 1
=====================================
Write number: 316
Temperature: 1.092857
Total energy: -312.967396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.967396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.190362 (E_RNA)
where:
Base-Base interactions energy: -217.390
where: short stacking energy: -87.365
Base-Backbone interact. energy: -1.240
local terms energy: -94.560287
where:
bonds (distance) C4'-P energy: -21.377
bonds (distance) P-C4' energy: -19.697
flat angles C4'-P-C4' energy: -17.419
flat angles P-C4'-P energy: -12.868
tors. eta vs tors. theta energy: -23.199
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 316
Temperature: 1.157143
Total energy: -300.401778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.401778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.609849 (E_RNA)
where:
Base-Base interactions energy: -224.249
where: short stacking energy: -84.044
Base-Backbone interact. energy: -0.995
local terms energy: -75.365540
where:
bonds (distance) C4'-P energy: -10.219
bonds (distance) P-C4' energy: -17.002
flat angles C4'-P-C4' energy: -20.375
flat angles P-C4'-P energy: -8.921
tors. eta vs tors. theta energy: -18.849
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 316
Temperature: 1.221429
Total energy: -291.853044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.853044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.480845 (E_RNA)
where:
Base-Base interactions energy: -200.077
where: short stacking energy: -80.474
Base-Backbone interact. energy: -0.727
local terms energy: -91.677114
where:
bonds (distance) C4'-P energy: -17.052
bonds (distance) P-C4' energy: -18.183
flat angles C4'-P-C4' energy: -22.508
flat angles P-C4'-P energy: -13.681
tors. eta vs tors. theta energy: -20.254
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 316
Temperature: 1.285714
Total energy: -241.611917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.611917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.732173 (E_RNA)
where:
Base-Base interactions energy: -174.444
where: short stacking energy: -63.985
Base-Backbone interact. energy: 1.544
local terms energy: -68.831593
where:
bonds (distance) C4'-P energy: -15.588
bonds (distance) P-C4' energy: -8.289
flat angles C4'-P-C4' energy: -14.776
flat angles P-C4'-P energy: -12.469
tors. eta vs tors. theta energy: -17.709
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -206.011670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.011670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.946585 (E_RNA)
where:
Base-Base interactions energy: -141.350
where: short stacking energy: -57.751
Base-Backbone interact. energy: -1.097
local terms energy: -66.499048
where:
bonds (distance) C4'-P energy: -17.413
bonds (distance) P-C4' energy: -16.151
flat angles C4'-P-C4' energy: -13.621
flat angles P-C4'-P energy: -3.970
tors. eta vs tors. theta energy: -15.344
Dist. restrs. and SS energy: 2.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -350.176211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.176211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.523022 (E_RNA)
where:
Base-Base interactions energy: -254.235
where: short stacking energy: -105.379
Base-Backbone interact. energy: 0.926
local terms energy: -97.214523
where:
bonds (distance) C4'-P energy: -19.194
bonds (distance) P-C4' energy: -16.372
flat angles C4'-P-C4' energy: -20.455
flat angles P-C4'-P energy: -16.093
tors. eta vs tors. theta energy: -25.102
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: 3
=====================================
Write number: 317
Temperature: 0.964286
Total energy: -337.483660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.483660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.520763 (E_RNA)
where:
Base-Base interactions energy: -246.917
where: short stacking energy: -103.700
Base-Backbone interact. energy: -0.065
local terms energy: -90.538654
where:
bonds (distance) C4'-P energy: -16.411
bonds (distance) P-C4' energy: -22.877
flat angles C4'-P-C4' energy: -19.505
flat angles P-C4'-P energy: -10.277
tors. eta vs tors. theta energy: -21.469
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: 317
Temperature: 1.028571
Total energy: -316.979982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.979982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.075526 (E_RNA)
where:
Base-Base interactions energy: -224.178
where: short stacking energy: -86.782
Base-Backbone interact. energy: -0.868
local terms energy: -92.028867
where:
bonds (distance) C4'-P energy: -11.615
bonds (distance) P-C4' energy: -20.835
flat angles C4'-P-C4' energy: -20.657
flat angles P-C4'-P energy: -13.675
tors. eta vs tors. theta energy: -25.247
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: 5
=====================================
Write number: 317
Temperature: 1.092857
Total energy: -292.402689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.402689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.487192 (E_RNA)
where:
Base-Base interactions energy: -214.053
where: short stacking energy: -73.901
Base-Backbone interact. energy: -0.702
local terms energy: -77.732009
where:
bonds (distance) C4'-P energy: -16.963
bonds (distance) P-C4' energy: -18.773
flat angles C4'-P-C4' energy: -18.782
flat angles P-C4'-P energy: -5.081
tors. eta vs tors. theta energy: -18.133
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 317
Temperature: 1.157143
Total energy: -300.720383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.720383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.720383 (E_RNA)
where:
Base-Base interactions energy: -213.617
where: short stacking energy: -88.218
Base-Backbone interact. energy: -0.845
local terms energy: -86.258576
where:
bonds (distance) C4'-P energy: -18.159
bonds (distance) P-C4' energy: -18.915
flat angles C4'-P-C4' energy: -15.755
flat angles P-C4'-P energy: -10.235
tors. eta vs tors. theta energy: -23.194
Dist. restrs. and SS energy: -0.000 (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: 317
Temperature: 1.221429
Total energy: -296.627277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.627277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.842616 (E_RNA)
where:
Base-Base interactions energy: -214.775
where: short stacking energy: -80.606
Base-Backbone interact. energy: -0.743
local terms energy: -81.324050
where:
bonds (distance) C4'-P energy: -14.745
bonds (distance) P-C4' energy: -19.684
flat angles C4'-P-C4' energy: -17.452
flat angles P-C4'-P energy: -10.288
tors. eta vs tors. theta energy: -19.155
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 317
Temperature: 1.285714
Total energy: -232.996465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.996465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.755507 (E_RNA)
where:
Base-Base interactions energy: -160.288
where: short stacking energy: -62.506
Base-Backbone interact. energy: -0.854
local terms energy: -72.614113
where:
bonds (distance) C4'-P energy: -14.259
bonds (distance) P-C4' energy: -18.169
flat angles C4'-P-C4' energy: -20.657
flat angles P-C4'-P energy: -5.219
tors. eta vs tors. theta energy: -14.311
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -218.665828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.665828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.557441 (E_RNA)
where:
Base-Base interactions energy: -152.016
where: short stacking energy: -55.633
Base-Backbone interact. energy: -0.201
local terms energy: -70.339716
where:
bonds (distance) C4'-P energy: -15.812
bonds (distance) P-C4' energy: -11.520
flat angles C4'-P-C4' energy: -14.206
flat angles P-C4'-P energy: -10.637
tors. eta vs tors. theta energy: -18.165
Dist. restrs. and SS energy: 3.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -344.325216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.325216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.325216 (E_RNA)
where:
Base-Base interactions energy: -249.677
where: short stacking energy: -99.780
Base-Backbone interact. energy: 0.243
local terms energy: -94.891075
where:
bonds (distance) C4'-P energy: -16.743
bonds (distance) P-C4' energy: -18.544
flat angles C4'-P-C4' energy: -20.787
flat angles P-C4'-P energy: -13.582
tors. eta vs tors. theta energy: -25.235
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 318
Temperature: 0.964286
Total energy: -328.628851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.628851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.671883 (E_RNA)
where:
Base-Base interactions energy: -231.211
where: short stacking energy: -83.174
Base-Backbone interact. energy: -0.300
local terms energy: -97.161630
where:
bonds (distance) C4'-P energy: -17.029
bonds (distance) P-C4' energy: -22.813
flat angles C4'-P-C4' energy: -20.349
flat angles P-C4'-P energy: -14.856
tors. eta vs tors. theta energy: -22.116
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 318
Temperature: 1.028571
Total energy: -301.226678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.226678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.340116 (E_RNA)
where:
Base-Base interactions energy: -221.412
where: short stacking energy: -82.764
Base-Backbone interact. energy: -0.929
local terms energy: -78.999758
where:
bonds (distance) C4'-P energy: -15.123
bonds (distance) P-C4' energy: -13.352
flat angles C4'-P-C4' energy: -17.236
flat angles P-C4'-P energy: -15.281
tors. eta vs tors. theta energy: -18.008
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: 2
=====================================
Write number: 318
Temperature: 1.092857
Total energy: -305.418822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.418822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.425266 (E_RNA)
where:
Base-Base interactions energy: -216.340
where: short stacking energy: -84.418
Base-Backbone interact. energy: -0.650
local terms energy: -88.435689
where:
bonds (distance) C4'-P energy: -16.584
bonds (distance) P-C4' energy: -20.692
flat angles C4'-P-C4' energy: -20.361
flat angles P-C4'-P energy: -8.813
tors. eta vs tors. theta energy: -21.985
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: 6
=====================================
Write number: 318
Temperature: 1.157143
Total energy: -285.908474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.908474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.952588 (E_RNA)
where:
Base-Base interactions energy: -208.324
where: short stacking energy: -74.241
Base-Backbone interact. energy: 1.331
local terms energy: -78.959515
where:
bonds (distance) C4'-P energy: -17.154
bonds (distance) P-C4' energy: -17.011
flat angles C4'-P-C4' energy: -17.733
flat angles P-C4'-P energy: -8.402
tors. eta vs tors. theta energy: -18.660
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: 1
=====================================
Write number: 318
Temperature: 1.221429
Total energy: -291.083914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.083914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.220098 (E_RNA)
where:
Base-Base interactions energy: -209.911
where: short stacking energy: -84.619
Base-Backbone interact. energy: -0.617
local terms energy: -80.692602
where:
bonds (distance) C4'-P energy: -17.518
bonds (distance) P-C4' energy: -19.192
flat angles C4'-P-C4' energy: -12.928
flat angles P-C4'-P energy: -10.209
tors. eta vs tors. theta energy: -20.845
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: 7
=====================================
Write number: 318
Temperature: 1.285714
Total energy: -222.580264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.580264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.834808 (E_RNA)
where:
Base-Base interactions energy: -141.734
where: short stacking energy: -59.381
Base-Backbone interact. energy: -0.541
local terms energy: -84.559346
where:
bonds (distance) C4'-P energy: -20.020
bonds (distance) P-C4' energy: -20.195
flat angles C4'-P-C4' energy: -15.948
flat angles P-C4'-P energy: -11.625
tors. eta vs tors. theta energy: -16.771
Dist. restrs. and SS energy: 4.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -219.359476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.359476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.421303 (E_RNA)
where:
Base-Base interactions energy: -158.443
where: short stacking energy: -57.049
Base-Backbone interact. energy: -1.583
local terms energy: -59.395489
where:
bonds (distance) C4'-P energy: -9.990
bonds (distance) P-C4' energy: -20.276
flat angles C4'-P-C4' energy: -8.660
flat angles P-C4'-P energy: -9.710
tors. eta vs tors. theta energy: -10.759
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: 319
Temperature: 0.900000
Total energy: -348.108483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.108483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.149933 (E_RNA)
where:
Base-Base interactions energy: -254.131
where: short stacking energy: -100.034
Base-Backbone interact. energy: -0.687
local terms energy: -93.331312
where:
bonds (distance) C4'-P energy: -8.541
bonds (distance) P-C4' energy: -21.584
flat angles C4'-P-C4' energy: -21.958
flat angles P-C4'-P energy: -15.904
tors. eta vs tors. theta energy: -25.345
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 319
Temperature: 0.964286
Total energy: -340.124226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.124226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.446708 (E_RNA)
where:
Base-Base interactions energy: -242.942
where: short stacking energy: -100.312
Base-Backbone interact. energy: -0.445
local terms energy: -97.060321
where:
bonds (distance) C4'-P energy: -22.568
bonds (distance) P-C4' energy: -22.563
flat angles C4'-P-C4' energy: -19.775
flat angles P-C4'-P energy: -9.493
tors. eta vs tors. theta energy: -22.661
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: 3, replica: 5
=====================================
Write number: 319
Temperature: 1.028571
Total energy: -306.571037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.571037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.660949 (E_RNA)
where:
Base-Base interactions energy: -225.622
where: short stacking energy: -79.611
Base-Backbone interact. energy: -1.335
local terms energy: -79.704059
where:
bonds (distance) C4'-P energy: -9.654
bonds (distance) P-C4' energy: -19.912
flat angles C4'-P-C4' energy: -16.805
flat angles P-C4'-P energy: -13.913
tors. eta vs tors. theta energy: -19.420
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: 319
Temperature: 1.092857
Total energy: -306.764591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.764591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.060861 (E_RNA)
where:
Base-Base interactions energy: -226.319
where: short stacking energy: -91.605
Base-Backbone interact. energy: -0.794
local terms energy: -79.947423
where:
bonds (distance) C4'-P energy: -12.885
bonds (distance) P-C4' energy: -18.081
flat angles C4'-P-C4' energy: -18.679
flat angles P-C4'-P energy: -8.885
tors. eta vs tors. theta energy: -21.418
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: 5, replica: 6
=====================================
Write number: 319
Temperature: 1.157143
Total energy: -297.880788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.880788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.046956 (E_RNA)
where:
Base-Base interactions energy: -213.437
where: short stacking energy: -78.444
Base-Backbone interact. energy: -0.613
local terms energy: -83.996984
where:
bonds (distance) C4'-P energy: -15.688
bonds (distance) P-C4' energy: -19.428
flat angles C4'-P-C4' energy: -13.697
flat angles P-C4'-P energy: -14.898
tors. eta vs tors. theta energy: -20.286
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 319
Temperature: 1.221429
Total energy: -275.229628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.229628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.311689 (E_RNA)
where:
Base-Base interactions energy: -195.607
where: short stacking energy: -69.933
Base-Backbone interact. energy: -0.529
local terms energy: -79.176543
where:
bonds (distance) C4'-P energy: -12.921
bonds (distance) P-C4' energy: -16.396
flat angles C4'-P-C4' energy: -15.959
flat angles P-C4'-P energy: -15.777
tors. eta vs tors. theta energy: -18.123
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: 7
=====================================
Write number: 319
Temperature: 1.285714
Total energy: -234.312700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.312700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.691091 (E_RNA)
where:
Base-Base interactions energy: -154.465
where: short stacking energy: -67.195
Base-Backbone interact. energy: -0.119
local terms energy: -86.107341
where:
bonds (distance) C4'-P energy: -17.232
bonds (distance) P-C4' energy: -19.144
flat angles C4'-P-C4' energy: -16.680
flat angles P-C4'-P energy: -11.918
tors. eta vs tors. theta energy: -21.133
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: 4
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -226.683045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.683045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.803962 (E_RNA)
where:
Base-Base interactions energy: -155.216
where: short stacking energy: -64.213
Base-Backbone interact. energy: -1.038
local terms energy: -71.549243
where:
bonds (distance) C4'-P energy: -12.644
bonds (distance) P-C4' energy: -17.470
flat angles C4'-P-C4' energy: -17.677
flat angles P-C4'-P energy: -8.765
tors. eta vs tors. theta energy: -14.992
Dist. restrs. and SS energy: 1.121 (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: 8
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -356.100690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.100690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.235388 (E_RNA)
where:
Base-Base interactions energy: -247.155
where: short stacking energy: -97.147
Base-Backbone interact. energy: 0.875
local terms energy: -109.955864
where:
bonds (distance) C4'-P energy: -24.534
bonds (distance) P-C4' energy: -22.683
flat angles C4'-P-C4' energy: -23.540
flat angles P-C4'-P energy: -12.838
tors. eta vs tors. theta energy: -26.360
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: 2, replica: 3
=====================================
Write number: 320
Temperature: 0.964286
Total energy: -333.718328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.718328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.746986 (E_RNA)
where:
Base-Base interactions energy: -241.531
where: short stacking energy: -95.637
Base-Backbone interact. energy: -0.915
local terms energy: -91.300819
where:
bonds (distance) C4'-P energy: -21.645
bonds (distance) P-C4' energy: -10.764
flat angles C4'-P-C4' energy: -19.479
flat angles P-C4'-P energy: -16.442
tors. eta vs tors. theta energy: -22.971
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: 320
Temperature: 1.028571
Total energy: -317.960241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.960241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.131604 (E_RNA)
where:
Base-Base interactions energy: -226.195
where: short stacking energy: -85.469
Base-Backbone interact. energy: 0.316
local terms energy: -92.252199
where:
bonds (distance) C4'-P energy: -14.126
bonds (distance) P-C4' energy: -20.062
flat angles C4'-P-C4' energy: -20.156
flat angles P-C4'-P energy: -16.128
tors. eta vs tors. theta energy: -21.781
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: 320
Temperature: 1.092857
Total energy: -305.086546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.086546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.105623 (E_RNA)
where:
Base-Base interactions energy: -223.802
where: short stacking energy: -85.967
Base-Backbone interact. energy: -0.986
local terms energy: -80.316755
where:
bonds (distance) C4'-P energy: -12.794
bonds (distance) P-C4' energy: -17.278
flat angles C4'-P-C4' energy: -14.025
flat angles P-C4'-P energy: -14.365
tors. eta vs tors. theta energy: -21.855
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 320
Temperature: 1.157143
Total energy: -276.320944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.320944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.523698 (E_RNA)
where:
Base-Base interactions energy: -198.382
where: short stacking energy: -70.529
Base-Backbone interact. energy: -0.398
local terms energy: -77.743105
where:
bonds (distance) C4'-P energy: -11.893
bonds (distance) P-C4' energy: -19.815
flat angles C4'-P-C4' energy: -20.660
flat angles P-C4'-P energy: -12.461
tors. eta vs tors. theta energy: -12.915
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 320
Temperature: 1.221429
Total energy: -269.810930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.810930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.083715 (E_RNA)
where:
Base-Base interactions energy: -200.052
where: short stacking energy: -69.561
Base-Backbone interact. energy: 1.364
local terms energy: -71.395632
where:
bonds (distance) C4'-P energy: -15.440
bonds (distance) P-C4' energy: -12.700
flat angles C4'-P-C4' energy: -7.981
flat angles P-C4'-P energy: -14.428
tors. eta vs tors. theta energy: -20.847
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 320
Temperature: 1.285714
Total energy: -218.387994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.387994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.160674 (E_RNA)
where:
Base-Base interactions energy: -154.542
where: short stacking energy: -59.013
Base-Backbone interact. energy: -1.274
local terms energy: -69.344553
where:
bonds (distance) C4'-P energy: -10.728
bonds (distance) P-C4' energy: -16.477
flat angles C4'-P-C4' energy: -13.260
flat angles P-C4'-P energy: -11.897
tors. eta vs tors. theta energy: -16.983
Dist. restrs. and SS energy: 6.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -217.772783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.772783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.072749 (E_RNA)
where:
Base-Base interactions energy: -144.716
where: short stacking energy: -58.368
Base-Backbone interact. energy: -0.139
local terms energy: -78.218249
where:
bonds (distance) C4'-P energy: -13.068
bonds (distance) P-C4' energy: -20.654
flat angles C4'-P-C4' energy: -16.077
flat angles P-C4'-P energy: -12.527
tors. eta vs tors. theta energy: -15.893
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: 321
Temperature: 0.900000
Total energy: -357.034610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.034610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.034610 (E_RNA)
where:
Base-Base interactions energy: -258.737
where: short stacking energy: -101.769
Base-Backbone interact. energy: 2.689
local terms energy: -100.986577
where:
bonds (distance) C4'-P energy: -16.342
bonds (distance) P-C4' energy: -17.109
flat angles C4'-P-C4' energy: -23.568
flat angles P-C4'-P energy: -18.383
tors. eta vs tors. theta energy: -25.584
Dist. restrs. and SS energy: 0.000 (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: 321
Temperature: 0.964286
Total energy: -332.779440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.779440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.883444 (E_RNA)
where:
Base-Base interactions energy: -237.948
where: short stacking energy: -84.685
Base-Backbone interact. energy: -1.056
local terms energy: -93.879062
where:
bonds (distance) C4'-P energy: -17.377
bonds (distance) P-C4' energy: -22.392
flat angles C4'-P-C4' energy: -21.359
flat angles P-C4'-P energy: -11.768
tors. eta vs tors. theta energy: -20.984
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 321
Temperature: 1.028571
Total energy: -319.815713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.815713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.935039 (E_RNA)
where:
Base-Base interactions energy: -226.123
where: short stacking energy: -90.473
Base-Backbone interact. energy: 0.544
local terms energy: -94.355815
where:
bonds (distance) C4'-P energy: -21.290
bonds (distance) P-C4' energy: -17.342
flat angles C4'-P-C4' energy: -17.521
flat angles P-C4'-P energy: -13.875
tors. eta vs tors. theta energy: -24.327
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 321
Temperature: 1.092857
Total energy: -316.166782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.166782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.199312 (E_RNA)
where:
Base-Base interactions energy: -230.222
where: short stacking energy: -91.675
Base-Backbone interact. energy: -0.628
local terms energy: -85.349186
where:
bonds (distance) C4'-P energy: -16.136
bonds (distance) P-C4' energy: -16.110
flat angles C4'-P-C4' energy: -18.204
flat angles P-C4'-P energy: -13.594
tors. eta vs tors. theta energy: -21.305
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: 321
Temperature: 1.157143
Total energy: -290.436780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.436780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.553514 (E_RNA)
where:
Base-Base interactions energy: -205.849
where: short stacking energy: -78.159
Base-Backbone interact. energy: 0.748
local terms energy: -85.451952
where:
bonds (distance) C4'-P energy: -17.012
bonds (distance) P-C4' energy: -18.259
flat angles C4'-P-C4' energy: -17.254
flat angles P-C4'-P energy: -14.636
tors. eta vs tors. theta energy: -18.290
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: 6
=====================================
Write number: 321
Temperature: 1.221429
Total energy: -287.879451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.879451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.921363 (E_RNA)
where:
Base-Base interactions energy: -202.148
where: short stacking energy: -77.394
Base-Backbone interact. energy: -1.155
local terms energy: -84.618525
where:
bonds (distance) C4'-P energy: -17.643
bonds (distance) P-C4' energy: -22.784
flat angles C4'-P-C4' energy: -20.884
flat angles P-C4'-P energy: -7.778
tors. eta vs tors. theta energy: -15.530
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: 4
=====================================
Write number: 321
Temperature: 1.285714
Total energy: -253.371711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.371711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.570908 (E_RNA)
where:
Base-Base interactions energy: -175.840
where: short stacking energy: -71.792
Base-Backbone interact. energy: 0.435
local terms energy: -78.165477
where:
bonds (distance) C4'-P energy: -13.917
bonds (distance) P-C4' energy: -18.249
flat angles C4'-P-C4' energy: -15.116
flat angles P-C4'-P energy: -10.587
tors. eta vs tors. theta energy: -20.297
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -212.566459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.566459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.705758 (E_RNA)
where:
Base-Base interactions energy: -162.358
where: short stacking energy: -69.649
Base-Backbone interact. energy: 1.333
local terms energy: -58.680865
where:
bonds (distance) C4'-P energy: -11.915
bonds (distance) P-C4' energy: -10.979
flat angles C4'-P-C4' energy: -16.885
flat angles P-C4'-P energy: -12.185
tors. eta vs tors. theta energy: -6.716
Dist. restrs. and SS energy: 7.139 (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: 322
Temperature: 0.900000
Total energy: -332.490580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.490580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.533492 (E_RNA)
where:
Base-Base interactions energy: -239.371
where: short stacking energy: -93.870
Base-Backbone interact. energy: -0.462
local terms energy: -92.700413
where:
bonds (distance) C4'-P energy: -16.590
bonds (distance) P-C4' energy: -19.226
flat angles C4'-P-C4' energy: -22.183
flat angles P-C4'-P energy: -10.942
tors. eta vs tors. theta energy: -23.759
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: 322
Temperature: 0.964286
Total energy: -342.382978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.382978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.686748 (E_RNA)
where:
Base-Base interactions energy: -249.095
where: short stacking energy: -88.546
Base-Backbone interact. energy: -0.239
local terms energy: -93.352371
where:
bonds (distance) C4'-P energy: -13.443
bonds (distance) P-C4' energy: -19.226
flat angles C4'-P-C4' energy: -22.197
flat angles P-C4'-P energy: -16.473
tors. eta vs tors. theta energy: -22.014
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: 3, replica: 5
=====================================
Write number: 322
Temperature: 1.028571
Total energy: -330.834494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.834494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.059164 (E_RNA)
where:
Base-Base interactions energy: -239.131
where: short stacking energy: -96.273
Base-Backbone interact. energy: -0.004
local terms energy: -91.924174
where:
bonds (distance) C4'-P energy: -20.995
bonds (distance) P-C4' energy: -17.766
flat angles C4'-P-C4' energy: -19.280
flat angles P-C4'-P energy: -10.042
tors. eta vs tors. theta energy: -23.842
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 322
Temperature: 1.092857
Total energy: -316.724172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.724172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.790279 (E_RNA)
where:
Base-Base interactions energy: -232.735
where: short stacking energy: -93.192
Base-Backbone interact. energy: -0.765
local terms energy: -83.289687
where:
bonds (distance) C4'-P energy: -16.686
bonds (distance) P-C4' energy: -13.176
flat angles C4'-P-C4' energy: -18.465
flat angles P-C4'-P energy: -11.209
tors. eta vs tors. theta energy: -23.753
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: 322
Temperature: 1.157143
Total energy: -283.231523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.231523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.258975 (E_RNA)
where:
Base-Base interactions energy: -201.239
where: short stacking energy: -72.097
Base-Backbone interact. energy: -0.580
local terms energy: -81.440357
where:
bonds (distance) C4'-P energy: -17.824
bonds (distance) P-C4' energy: -17.351
flat angles C4'-P-C4' energy: -18.099
flat angles P-C4'-P energy: -14.578
tors. eta vs tors. theta energy: -13.589
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 322
Temperature: 1.221429
Total energy: -298.358823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.358823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.505149 (E_RNA)
where:
Base-Base interactions energy: -205.803
where: short stacking energy: -82.409
Base-Backbone interact. energy: -0.733
local terms energy: -91.969381
where:
bonds (distance) C4'-P energy: -13.631
bonds (distance) P-C4' energy: -19.795
flat angles C4'-P-C4' energy: -23.271
flat angles P-C4'-P energy: -15.693
tors. eta vs tors. theta energy: -19.580
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: 322
Temperature: 1.285714
Total energy: -271.866502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.866502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.866502 (E_RNA)
where:
Base-Base interactions energy: -195.589
where: short stacking energy: -76.846
Base-Backbone interact. energy: 0.470
local terms energy: -76.746670
where:
bonds (distance) C4'-P energy: -9.230
bonds (distance) P-C4' energy: -16.353
flat angles C4'-P-C4' energy: -16.253
flat angles P-C4'-P energy: -14.059
tors. eta vs tors. theta energy: -20.851
Dist. restrs. and SS energy: 0.000 (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: 7
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -204.990153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.990153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.453806 (E_RNA)
where:
Base-Base interactions energy: -142.125
where: short stacking energy: -56.715
Base-Backbone interact. energy: -0.404
local terms energy: -67.924303
where:
bonds (distance) C4'-P energy: -14.355
bonds (distance) P-C4' energy: -17.516
flat angles C4'-P-C4' energy: -13.316
flat angles P-C4'-P energy: -10.152
tors. eta vs tors. theta energy: -12.585
Dist. restrs. and SS energy: 5.464 (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: 323
Temperature: 0.900000
Total energy: -326.877337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.877337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.043319 (E_RNA)
where:
Base-Base interactions energy: -238.580
where: short stacking energy: -95.662
Base-Backbone interact. energy: -0.314
local terms energy: -88.149556
where:
bonds (distance) C4'-P energy: -14.056
bonds (distance) P-C4' energy: -17.691
flat angles C4'-P-C4' energy: -20.838
flat angles P-C4'-P energy: -14.548
tors. eta vs tors. theta energy: -21.016
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: 5
=====================================
Write number: 323
Temperature: 0.964286
Total energy: -332.702410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.702410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.734512 (E_RNA)
where:
Base-Base interactions energy: -232.636
where: short stacking energy: -91.538
Base-Backbone interact. energy: -0.399
local terms energy: -99.699758
where:
bonds (distance) C4'-P energy: -17.542
bonds (distance) P-C4' energy: -21.170
flat angles C4'-P-C4' energy: -21.556
flat angles P-C4'-P energy: -16.654
tors. eta vs tors. theta energy: -22.778
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 323
Temperature: 1.028571
Total energy: -327.250435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.250435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.297606 (E_RNA)
where:
Base-Base interactions energy: -228.457
where: short stacking energy: -82.381
Base-Backbone interact. energy: -0.990
local terms energy: -97.850058
where:
bonds (distance) C4'-P energy: -18.146
bonds (distance) P-C4' energy: -20.305
flat angles C4'-P-C4' energy: -19.361
flat angles P-C4'-P energy: -16.346
tors. eta vs tors. theta energy: -23.693
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: 323
Temperature: 1.092857
Total energy: -313.992204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.992204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.229600 (E_RNA)
where:
Base-Base interactions energy: -227.242
where: short stacking energy: -92.286
Base-Backbone interact. energy: -0.594
local terms energy: -86.394339
where:
bonds (distance) C4'-P energy: -14.694
bonds (distance) P-C4' energy: -20.890
flat angles C4'-P-C4' energy: -15.605
flat angles P-C4'-P energy: -10.601
tors. eta vs tors. theta energy: -24.604
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 323
Temperature: 1.157143
Total energy: -284.043710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.043710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.120963 (E_RNA)
where:
Base-Base interactions energy: -204.860
where: short stacking energy: -74.342
Base-Backbone interact. energy: 3.390
local terms energy: -82.650871
where:
bonds (distance) C4'-P energy: -15.373
bonds (distance) P-C4' energy: -18.983
flat angles C4'-P-C4' energy: -19.677
flat angles P-C4'-P energy: -9.503
tors. eta vs tors. theta energy: -19.116
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: 323
Temperature: 1.221429
Total energy: -295.893828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.893828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.025329 (E_RNA)
where:
Base-Base interactions energy: -210.669
where: short stacking energy: -82.019
Base-Backbone interact. energy: 2.052
local terms energy: -87.407902
where:
bonds (distance) C4'-P energy: -14.657
bonds (distance) P-C4' energy: -19.490
flat angles C4'-P-C4' energy: -18.647
flat angles P-C4'-P energy: -14.212
tors. eta vs tors. theta energy: -20.402
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 323
Temperature: 1.285714
Total energy: -246.541628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.541628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.339634 (E_RNA)
where:
Base-Base interactions energy: -175.017
where: short stacking energy: -68.682
Base-Backbone interact. energy: -0.431
local terms energy: -71.891231
where:
bonds (distance) C4'-P energy: -16.444
bonds (distance) P-C4' energy: -18.033
flat angles C4'-P-C4' energy: -10.592
flat angles P-C4'-P energy: -13.308
tors. eta vs tors. theta energy: -13.515
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -214.842304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.842304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.354287 (E_RNA)
where:
Base-Base interactions energy: -142.503
where: short stacking energy: -58.900
Base-Backbone interact. energy: 1.215
local terms energy: -81.066742
where:
bonds (distance) C4'-P energy: -12.234
bonds (distance) P-C4' energy: -21.479
flat angles C4'-P-C4' energy: -20.912
flat angles P-C4'-P energy: -12.101
tors. eta vs tors. theta energy: -14.341
Dist. restrs. and SS energy: 7.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -334.440103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.440103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.620311 (E_RNA)
where:
Base-Base interactions energy: -237.629
where: short stacking energy: -101.134
Base-Backbone interact. energy: 0.012
local terms energy: -97.002815
where:
bonds (distance) C4'-P energy: -16.291
bonds (distance) P-C4' energy: -19.336
flat angles C4'-P-C4' energy: -22.755
flat angles P-C4'-P energy: -13.780
tors. eta vs tors. theta energy: -24.841
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 324
Temperature: 0.964286
Total energy: -323.008858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.008858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.080054 (E_RNA)
where:
Base-Base interactions energy: -232.872
where: short stacking energy: -92.391
Base-Backbone interact. energy: -1.038
local terms energy: -89.170035
where:
bonds (distance) C4'-P energy: -18.764
bonds (distance) P-C4' energy: -13.140
flat angles C4'-P-C4' energy: -21.490
flat angles P-C4'-P energy: -12.751
tors. eta vs tors. theta energy: -23.026
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: 324
Temperature: 1.028571
Total energy: -322.524697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.524697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.578098 (E_RNA)
where:
Base-Base interactions energy: -225.183
where: short stacking energy: -86.520
Base-Backbone interact. energy: -0.614
local terms energy: -96.781621
where:
bonds (distance) C4'-P energy: -19.264
bonds (distance) P-C4' energy: -21.193
flat angles C4'-P-C4' energy: -17.246
flat angles P-C4'-P energy: -15.175
tors. eta vs tors. theta energy: -23.903
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 324
Temperature: 1.092857
Total energy: -331.016937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.016937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.076360 (E_RNA)
where:
Base-Base interactions energy: -229.980
where: short stacking energy: -92.410
Base-Backbone interact. energy: 0.362
local terms energy: -101.458627
where:
bonds (distance) C4'-P energy: -22.162
bonds (distance) P-C4' energy: -19.422
flat angles C4'-P-C4' energy: -20.389
flat angles P-C4'-P energy: -14.710
tors. eta vs tors. theta energy: -24.776
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 324
Temperature: 1.157143
Total energy: -295.075532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.075532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.234039 (E_RNA)
where:
Base-Base interactions energy: -211.494
where: short stacking energy: -83.358
Base-Backbone interact. energy: 1.597
local terms energy: -85.337138
where:
bonds (distance) C4'-P energy: -12.959
bonds (distance) P-C4' energy: -18.974
flat angles C4'-P-C4' energy: -14.868
flat angles P-C4'-P energy: -13.639
tors. eta vs tors. theta energy: -24.897
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 324
Temperature: 1.221429
Total energy: -282.027880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.027880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.102900 (E_RNA)
where:
Base-Base interactions energy: -201.364
where: short stacking energy: -75.574
Base-Backbone interact. energy: -0.408
local terms energy: -80.330532
where:
bonds (distance) C4'-P energy: -19.007
bonds (distance) P-C4' energy: -18.543
flat angles C4'-P-C4' energy: -14.431
flat angles P-C4'-P energy: -12.585
tors. eta vs tors. theta energy: -15.765
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: 7
=====================================
Write number: 324
Temperature: 1.285714
Total energy: -205.845223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.845223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.594372 (E_RNA)
where:
Base-Base interactions energy: -138.245
where: short stacking energy: -55.370
Base-Backbone interact. energy: 0.045
local terms energy: -77.394012
where:
bonds (distance) C4'-P energy: -14.938
bonds (distance) P-C4' energy: -17.161
flat angles C4'-P-C4' energy: -21.142
flat angles P-C4'-P energy: -10.421
tors. eta vs tors. theta energy: -13.732
Dist. restrs. and SS energy: 9.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -232.322606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.322606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.606326 (E_RNA)
where:
Base-Base interactions energy: -162.538
where: short stacking energy: -60.834
Base-Backbone interact. energy: -0.485
local terms energy: -69.584027
where:
bonds (distance) C4'-P energy: -13.411
bonds (distance) P-C4' energy: -12.915
flat angles C4'-P-C4' energy: -15.131
flat angles P-C4'-P energy: -11.615
tors. eta vs tors. theta energy: -16.513
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: 1, replica: 3
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -348.394950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.394950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.416814 (E_RNA)
where:
Base-Base interactions energy: -248.974
where: short stacking energy: -103.366
Base-Backbone interact. energy: 0.303
local terms energy: -99.745907
where:
bonds (distance) C4'-P energy: -22.990
bonds (distance) P-C4' energy: -19.167
flat angles C4'-P-C4' energy: -20.627
flat angles P-C4'-P energy: -12.048
tors. eta vs tors. theta energy: -24.914
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 325
Temperature: 0.964286
Total energy: -322.186786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.186786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.268927 (E_RNA)
where:
Base-Base interactions energy: -226.711
where: short stacking energy: -89.217
Base-Backbone interact. energy: -0.148
local terms energy: -95.409655
where:
bonds (distance) C4'-P energy: -21.230
bonds (distance) P-C4' energy: -16.542
flat angles C4'-P-C4' energy: -20.266
flat angles P-C4'-P energy: -13.414
tors. eta vs tors. theta energy: -23.958
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 325
Temperature: 1.028571
Total energy: -315.543398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.543398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.554462 (E_RNA)
where:
Base-Base interactions energy: -223.479
where: short stacking energy: -85.956
Base-Backbone interact. energy: -0.582
local terms energy: -91.493646
where:
bonds (distance) C4'-P energy: -18.589
bonds (distance) P-C4' energy: -15.071
flat angles C4'-P-C4' energy: -20.246
flat angles P-C4'-P energy: -16.488
tors. eta vs tors. theta energy: -21.100
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: 1
=====================================
Write number: 325
Temperature: 1.092857
Total energy: -307.126106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.126106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.525324 (E_RNA)
where:
Base-Base interactions energy: -217.049
where: short stacking energy: -83.328
Base-Backbone interact. energy: -0.876
local terms energy: -89.600576
where:
bonds (distance) C4'-P energy: -18.875
bonds (distance) P-C4' energy: -17.618
flat angles C4'-P-C4' energy: -18.111
flat angles P-C4'-P energy: -13.117
tors. eta vs tors. theta energy: -21.880
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: 8
=====================================
Write number: 325
Temperature: 1.157143
Total energy: -321.940128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.940128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.192667 (E_RNA)
where:
Base-Base interactions energy: -233.973
where: short stacking energy: -90.601
Base-Backbone interact. energy: 0.233
local terms energy: -88.452219
where:
bonds (distance) C4'-P energy: -11.623
bonds (distance) P-C4' energy: -21.532
flat angles C4'-P-C4' energy: -22.357
flat angles P-C4'-P energy: -12.066
tors. eta vs tors. theta energy: -20.874
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 325
Temperature: 1.221429
Total energy: -286.075043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.075043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.359583 (E_RNA)
where:
Base-Base interactions energy: -206.259
where: short stacking energy: -74.034
Base-Backbone interact. energy: -0.276
local terms energy: -79.824717
where:
bonds (distance) C4'-P energy: -12.891
bonds (distance) P-C4' energy: -20.739
flat angles C4'-P-C4' energy: -16.573
flat angles P-C4'-P energy: -12.511
tors. eta vs tors. theta energy: -17.111
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 325
Temperature: 1.285714
Total energy: -206.889106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.889106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.763289 (E_RNA)
where:
Base-Base interactions energy: -148.171
where: short stacking energy: -59.595
Base-Backbone interact. energy: -0.256
local terms energy: -66.336129
where:
bonds (distance) C4'-P energy: -17.635
bonds (distance) P-C4' energy: -19.158
flat angles C4'-P-C4' energy: -16.500
flat angles P-C4'-P energy: -1.903
tors. eta vs tors. theta energy: -11.141
Dist. restrs. and SS energy: 7.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -238.003015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.003015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.039240 (E_RNA)
where:
Base-Base interactions energy: -168.014
where: short stacking energy: -53.672
Base-Backbone interact. energy: 0.233
local terms energy: -70.257787
where:
bonds (distance) C4'-P energy: -17.422
bonds (distance) P-C4' energy: -19.490
flat angles C4'-P-C4' energy: -12.860
flat angles P-C4'-P energy: -9.532
tors. eta vs tors. theta energy: -10.954
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -331.779717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.779717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.873197 (E_RNA)
where:
Base-Base interactions energy: -230.241
where: short stacking energy: -85.425
Base-Backbone interact. energy: -0.682
local terms energy: -100.950219
where:
bonds (distance) C4'-P energy: -20.544
bonds (distance) P-C4' energy: -18.548
flat angles C4'-P-C4' energy: -21.218
flat angles P-C4'-P energy: -18.734
tors. eta vs tors. theta energy: -21.905
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: 3
=====================================
Write number: 326
Temperature: 0.964286
Total energy: -336.640144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.640144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.717421 (E_RNA)
where:
Base-Base interactions energy: -243.972
where: short stacking energy: -93.774
Base-Backbone interact. energy: -0.226
local terms energy: -92.519774
where:
bonds (distance) C4'-P energy: -19.199
bonds (distance) P-C4' energy: -14.452
flat angles C4'-P-C4' energy: -18.173
flat angles P-C4'-P energy: -14.087
tors. eta vs tors. theta energy: -26.609
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: 1
=====================================
Write number: 326
Temperature: 1.028571
Total energy: -317.243648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.243648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.377022 (E_RNA)
where:
Base-Base interactions energy: -222.060
where: short stacking energy: -86.218
Base-Backbone interact. energy: -0.398
local terms energy: -94.918566
where:
bonds (distance) C4'-P energy: -14.452
bonds (distance) P-C4' energy: -21.799
flat angles C4'-P-C4' energy: -21.240
flat angles P-C4'-P energy: -12.483
tors. eta vs tors. theta energy: -24.945
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: 2
=====================================
Write number: 326
Temperature: 1.092857
Total energy: -310.622680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.622680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.843529 (E_RNA)
where:
Base-Base interactions energy: -211.057
where: short stacking energy: -85.314
Base-Backbone interact. energy: -0.497
local terms energy: -99.289463
where:
bonds (distance) C4'-P energy: -19.562
bonds (distance) P-C4' energy: -21.281
flat angles C4'-P-C4' energy: -22.424
flat angles P-C4'-P energy: -13.075
tors. eta vs tors. theta energy: -22.948
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: 8
=====================================
Write number: 326
Temperature: 1.157143
Total energy: -320.346383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.346383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.405193 (E_RNA)
where:
Base-Base interactions energy: -231.105
where: short stacking energy: -90.728
Base-Backbone interact. energy: -0.501
local terms energy: -88.800028
where:
bonds (distance) C4'-P energy: -16.428
bonds (distance) P-C4' energy: -12.842
flat angles C4'-P-C4' energy: -20.564
flat angles P-C4'-P energy: -15.043
tors. eta vs tors. theta energy: -23.923
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: 326
Temperature: 1.221429
Total energy: -279.501032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.501032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.507845 (E_RNA)
where:
Base-Base interactions energy: -197.974
where: short stacking energy: -70.680
Base-Backbone interact. energy: 0.916
local terms energy: -82.449572
where:
bonds (distance) C4'-P energy: -18.684
bonds (distance) P-C4' energy: -15.572
flat angles C4'-P-C4' energy: -22.200
flat angles P-C4'-P energy: -10.323
tors. eta vs tors. theta energy: -15.671
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 326
Temperature: 1.285714
Total energy: -229.848175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.848175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.886875 (E_RNA)
where:
Base-Base interactions energy: -173.239
where: short stacking energy: -70.596
Base-Backbone interact. energy: -0.182
local terms energy: -56.465608
where:
bonds (distance) C4'-P energy: -13.078
bonds (distance) P-C4' energy: -16.419
flat angles C4'-P-C4' energy: -14.527
flat angles P-C4'-P energy: -1.399
tors. eta vs tors. theta energy: -11.043
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: 7
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -198.554960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.554960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.802942 (E_RNA)
where:
Base-Base interactions energy: -138.235
where: short stacking energy: -54.638
Base-Backbone interact. energy: -0.078
local terms energy: -66.489724
where:
bonds (distance) C4'-P energy: -11.109
bonds (distance) P-C4' energy: -22.324
flat angles C4'-P-C4' energy: -13.491
flat angles P-C4'-P energy: -9.170
tors. eta vs tors. theta energy: -10.396
Dist. restrs. and SS energy: 6.248 (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: 5
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -338.314816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.314816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.324659 (E_RNA)
where:
Base-Base interactions energy: -237.585
where: short stacking energy: -100.353
Base-Backbone interact. energy: -0.450
local terms energy: -100.289913
where:
bonds (distance) C4'-P energy: -18.370
bonds (distance) P-C4' energy: -22.048
flat angles C4'-P-C4' energy: -22.910
flat angles P-C4'-P energy: -14.368
tors. eta vs tors. theta energy: -22.594
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: 327
Temperature: 0.964286
Total energy: -316.489487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.489487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.500358 (E_RNA)
where:
Base-Base interactions energy: -223.378
where: short stacking energy: -79.550
Base-Backbone interact. energy: -0.386
local terms energy: -92.736824
where:
bonds (distance) C4'-P energy: -17.618
bonds (distance) P-C4' energy: -19.854
flat angles C4'-P-C4' energy: -22.667
flat angles P-C4'-P energy: -12.889
tors. eta vs tors. theta energy: -19.710
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: 327
Temperature: 1.028571
Total energy: -320.314518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.314518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.383088 (E_RNA)
where:
Base-Base interactions energy: -232.600
where: short stacking energy: -84.140
Base-Backbone interact. energy: 1.492
local terms energy: -89.275051
where:
bonds (distance) C4'-P energy: -11.808
bonds (distance) P-C4' energy: -18.354
flat angles C4'-P-C4' energy: -21.467
flat angles P-C4'-P energy: -16.964
tors. eta vs tors. theta energy: -20.682
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 327
Temperature: 1.092857
Total energy: -304.210580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.210580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.344905 (E_RNA)
where:
Base-Base interactions energy: -214.841
where: short stacking energy: -82.175
Base-Backbone interact. energy: 0.369
local terms energy: -89.872857
where:
bonds (distance) C4'-P energy: -15.421
bonds (distance) P-C4' energy: -17.360
flat angles C4'-P-C4' energy: -19.219
flat angles P-C4'-P energy: -13.903
tors. eta vs tors. theta energy: -23.970
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 327
Temperature: 1.157143
Total energy: -314.052120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.052120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.318742 (E_RNA)
where:
Base-Base interactions energy: -225.792
where: short stacking energy: -91.214
Base-Backbone interact. energy: 2.624
local terms energy: -91.150287
where:
bonds (distance) C4'-P energy: -11.067
bonds (distance) P-C4' energy: -19.564
flat angles C4'-P-C4' energy: -24.040
flat angles P-C4'-P energy: -13.483
tors. eta vs tors. theta energy: -22.997
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: 6
=====================================
Write number: 327
Temperature: 1.221429
Total energy: -274.151923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.151923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.367919 (E_RNA)
where:
Base-Base interactions energy: -197.155
where: short stacking energy: -74.147
Base-Backbone interact. energy: -1.118
local terms energy: -76.094602
where:
bonds (distance) C4'-P energy: -19.895
bonds (distance) P-C4' energy: -15.200
flat angles C4'-P-C4' energy: -18.699
flat angles P-C4'-P energy: -10.319
tors. eta vs tors. theta energy: -11.982
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: 4
=====================================
Write number: 327
Temperature: 1.285714
Total energy: -249.307316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.307316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.408424 (E_RNA)
where:
Base-Base interactions energy: -169.463
where: short stacking energy: -57.175
Base-Backbone interact. energy: 0.225
local terms energy: -80.170025
where:
bonds (distance) C4'-P energy: -18.379
bonds (distance) P-C4' energy: -17.943
flat angles C4'-P-C4' energy: -19.624
flat angles P-C4'-P energy: -11.370
tors. eta vs tors. theta energy: -12.855
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -186.217343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.217343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.792921 (E_RNA)
where:
Base-Base interactions energy: -126.419
where: short stacking energy: -43.980
Base-Backbone interact. energy: 2.914
local terms energy: -69.287707
where:
bonds (distance) C4'-P energy: -17.020
bonds (distance) P-C4' energy: -13.622
flat angles C4'-P-C4' energy: -18.798
flat angles P-C4'-P energy: -9.991
tors. eta vs tors. theta energy: -9.856
Dist. restrs. and SS energy: 6.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -334.258143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.258143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.386842 (E_RNA)
where:
Base-Base interactions energy: -240.139
where: short stacking energy: -97.882
Base-Backbone interact. energy: -0.637
local terms energy: -93.611014
where:
bonds (distance) C4'-P energy: -14.721
bonds (distance) P-C4' energy: -22.059
flat angles C4'-P-C4' energy: -18.340
flat angles P-C4'-P energy: -15.202
tors. eta vs tors. theta energy: -23.289
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: 328
Temperature: 0.964286
Total energy: -330.216436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.216436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.334733 (E_RNA)
where:
Base-Base interactions energy: -232.907
where: short stacking energy: -96.963
Base-Backbone interact. energy: -0.912
local terms energy: -96.515002
where:
bonds (distance) C4'-P energy: -17.567
bonds (distance) P-C4' energy: -19.132
flat angles C4'-P-C4' energy: -22.418
flat angles P-C4'-P energy: -13.737
tors. eta vs tors. theta energy: -23.661
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: 2
=====================================
Write number: 328
Temperature: 1.028571
Total energy: -313.141221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.141221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.201861 (E_RNA)
where:
Base-Base interactions energy: -229.562
where: short stacking energy: -89.048
Base-Backbone interact. energy: -0.340
local terms energy: -83.299250
where:
bonds (distance) C4'-P energy: -12.617
bonds (distance) P-C4' energy: -19.109
flat angles C4'-P-C4' energy: -20.495
flat angles P-C4'-P energy: -10.766
tors. eta vs tors. theta energy: -20.311
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: 328
Temperature: 1.092857
Total energy: -311.661643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.661643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.787807 (E_RNA)
where:
Base-Base interactions energy: -232.406
where: short stacking energy: -83.685
Base-Backbone interact. energy: -0.267
local terms energy: -79.115063
where:
bonds (distance) C4'-P energy: -12.819
bonds (distance) P-C4' energy: -14.627
flat angles C4'-P-C4' energy: -19.363
flat angles P-C4'-P energy: -8.534
tors. eta vs tors. theta energy: -23.772
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: 328
Temperature: 1.157143
Total energy: -322.282165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.282165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.384606 (E_RNA)
where:
Base-Base interactions energy: -233.964
where: short stacking energy: -94.875
Base-Backbone interact. energy: 0.041
local terms energy: -88.461483
where:
bonds (distance) C4'-P energy: -16.065
bonds (distance) P-C4' energy: -15.891
flat angles C4'-P-C4' energy: -18.945
flat angles P-C4'-P energy: -11.914
tors. eta vs tors. theta energy: -25.646
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: 6
=====================================
Write number: 328
Temperature: 1.221429
Total energy: -267.459873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.459873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.829985 (E_RNA)
where:
Base-Base interactions energy: -193.890
where: short stacking energy: -77.842
Base-Backbone interact. energy: -0.382
local terms energy: -73.558180
where:
bonds (distance) C4'-P energy: -12.987
bonds (distance) P-C4' energy: -17.008
flat angles C4'-P-C4' energy: -15.755
flat angles P-C4'-P energy: -9.897
tors. eta vs tors. theta energy: -17.911
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 328
Temperature: 1.285714
Total energy: -254.344582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.344582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.584303 (E_RNA)
where:
Base-Base interactions energy: -169.382
where: short stacking energy: -66.219
Base-Backbone interact. energy: 0.466
local terms energy: -85.668270
where:
bonds (distance) C4'-P energy: -17.248
bonds (distance) P-C4' energy: -20.587
flat angles C4'-P-C4' energy: -20.497
flat angles P-C4'-P energy: -16.454
tors. eta vs tors. theta energy: -10.882
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: 7
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -213.231316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.231316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.967955 (E_RNA)
where:
Base-Base interactions energy: -148.916
where: short stacking energy: -52.603
Base-Backbone interact. energy: -0.278
local terms energy: -66.773617
where:
bonds (distance) C4'-P energy: -17.627
bonds (distance) P-C4' energy: -15.948
flat angles C4'-P-C4' energy: -22.378
flat angles P-C4'-P energy: 0.156
tors. eta vs tors. theta energy: -10.977
Dist. restrs. and SS energy: 2.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -333.006888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.006888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.013634 (E_RNA)
where:
Base-Base interactions energy: -236.191
where: short stacking energy: -90.158
Base-Backbone interact. energy: 0.663
local terms energy: -97.485261
where:
bonds (distance) C4'-P energy: -19.716
bonds (distance) P-C4' energy: -19.532
flat angles C4'-P-C4' energy: -23.273
flat angles P-C4'-P energy: -11.085
tors. eta vs tors. theta energy: -23.878
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: 329
Temperature: 0.964286
Total energy: -329.487014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.487014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.513742 (E_RNA)
where:
Base-Base interactions energy: -230.710
where: short stacking energy: -90.450
Base-Backbone interact. energy: -0.655
local terms energy: -98.148647
where:
bonds (distance) C4'-P energy: -20.514
bonds (distance) P-C4' energy: -15.333
flat angles C4'-P-C4' energy: -22.696
flat angles P-C4'-P energy: -13.960
tors. eta vs tors. theta energy: -25.646
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: 2
=====================================
Write number: 329
Temperature: 1.028571
Total energy: -310.698337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.698337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.769567 (E_RNA)
where:
Base-Base interactions energy: -219.411
where: short stacking energy: -92.453
Base-Backbone interact. energy: -0.397
local terms energy: -90.960928
where:
bonds (distance) C4'-P energy: -19.028
bonds (distance) P-C4' energy: -15.386
flat angles C4'-P-C4' energy: -22.536
flat angles P-C4'-P energy: -11.859
tors. eta vs tors. theta energy: -22.152
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 329
Temperature: 1.092857
Total energy: -311.665022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.665022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.712310 (E_RNA)
where:
Base-Base interactions energy: -224.543
where: short stacking energy: -84.914
Base-Backbone interact. energy: 0.260
local terms energy: -87.428671
where:
bonds (distance) C4'-P energy: -15.433
bonds (distance) P-C4' energy: -19.726
flat angles C4'-P-C4' energy: -18.722
flat angles P-C4'-P energy: -11.697
tors. eta vs tors. theta energy: -21.851
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: 3
=====================================
Write number: 329
Temperature: 1.157143
Total energy: -308.914606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.914606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.049258 (E_RNA)
where:
Base-Base interactions energy: -217.809
where: short stacking energy: -77.884
Base-Backbone interact. energy: 0.772
local terms energy: -92.012400
where:
bonds (distance) C4'-P energy: -15.697
bonds (distance) P-C4' energy: -22.631
flat angles C4'-P-C4' energy: -20.017
flat angles P-C4'-P energy: -10.925
tors. eta vs tors. theta energy: -22.742
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 329
Temperature: 1.221429
Total energy: -251.543048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.543048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.626354 (E_RNA)
where:
Base-Base interactions energy: -174.147
where: short stacking energy: -61.692
Base-Backbone interact. energy: 3.102
local terms energy: -80.581722
where:
bonds (distance) C4'-P energy: -14.907
bonds (distance) P-C4' energy: -23.025
flat angles C4'-P-C4' energy: -18.314
flat angles P-C4'-P energy: -10.653
tors. eta vs tors. theta energy: -13.683
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 329
Temperature: 1.285714
Total energy: -279.039839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.039839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.173148 (E_RNA)
where:
Base-Base interactions energy: -210.794
where: short stacking energy: -79.712
Base-Backbone interact. energy: 5.579
local terms energy: -73.958124
where:
bonds (distance) C4'-P energy: -10.166
bonds (distance) P-C4' energy: -17.277
flat angles C4'-P-C4' energy: -18.011
flat angles P-C4'-P energy: -8.732
tors. eta vs tors. theta energy: -19.773
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -213.830992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.830992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.228880 (E_RNA)
where:
Base-Base interactions energy: -145.526
where: short stacking energy: -63.534
Base-Backbone interact. energy: -0.370
local terms energy: -71.333552
where:
bonds (distance) C4'-P energy: -18.626
bonds (distance) P-C4' energy: -12.449
flat angles C4'-P-C4' energy: -19.885
flat angles P-C4'-P energy: -10.910
tors. eta vs tors. theta energy: -9.464
Dist. restrs. and SS energy: 3.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -338.737003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.737003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.750564 (E_RNA)
where:
Base-Base interactions energy: -246.790
where: short stacking energy: -107.499
Base-Backbone interact. energy: -0.670
local terms energy: -91.291481
where:
bonds (distance) C4'-P energy: -12.173
bonds (distance) P-C4' energy: -21.731
flat angles C4'-P-C4' energy: -18.947
flat angles P-C4'-P energy: -13.553
tors. eta vs tors. theta energy: -24.887
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: 5
=====================================
Write number: 330
Temperature: 0.964286
Total energy: -327.817346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.817346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.098921 (E_RNA)
where:
Base-Base interactions energy: -236.098
where: short stacking energy: -93.465
Base-Backbone interact. energy: -0.634
local terms energy: -91.366728
where:
bonds (distance) C4'-P energy: -17.554
bonds (distance) P-C4' energy: -18.525
flat angles C4'-P-C4' energy: -19.608
flat angles P-C4'-P energy: -13.174
tors. eta vs tors. theta energy: -22.506
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 330
Temperature: 1.028571
Total energy: -306.800805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.800805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.976404 (E_RNA)
where:
Base-Base interactions energy: -215.674
where: short stacking energy: -81.193
Base-Backbone interact. energy: 0.223
local terms energy: -91.525301
where:
bonds (distance) C4'-P energy: -20.200
bonds (distance) P-C4' energy: -18.868
flat angles C4'-P-C4' energy: -20.429
flat angles P-C4'-P energy: -14.139
tors. eta vs tors. theta energy: -17.890
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 330
Temperature: 1.092857
Total energy: -302.956825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.956825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.217576 (E_RNA)
where:
Base-Base interactions energy: -213.574
where: short stacking energy: -86.563
Base-Backbone interact. energy: 1.336
local terms energy: -90.979974
where:
bonds (distance) C4'-P energy: -15.349
bonds (distance) P-C4' energy: -20.686
flat angles C4'-P-C4' energy: -21.637
flat angles P-C4'-P energy: -13.022
tors. eta vs tors. theta energy: -20.286
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 330
Temperature: 1.157143
Total energy: -303.914371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.914371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.937128 (E_RNA)
where:
Base-Base interactions energy: -224.011
where: short stacking energy: -87.871
Base-Backbone interact. energy: -0.323
local terms energy: -79.603142
where:
bonds (distance) C4'-P energy: -17.079
bonds (distance) P-C4' energy: -16.394
flat angles C4'-P-C4' energy: -14.627
flat angles P-C4'-P energy: -12.268
tors. eta vs tors. theta energy: -19.235
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 330
Temperature: 1.221429
Total energy: -259.832193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.832193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.073223 (E_RNA)
where:
Base-Base interactions energy: -175.064
where: short stacking energy: -65.556
Base-Backbone interact. energy: -0.508
local terms energy: -84.501196
where:
bonds (distance) C4'-P energy: -14.211
bonds (distance) P-C4' energy: -22.850
flat angles C4'-P-C4' energy: -22.727
flat angles P-C4'-P energy: -12.969
tors. eta vs tors. theta energy: -11.745
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 330
Temperature: 1.285714
Total energy: -286.449216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.449216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.581952 (E_RNA)
where:
Base-Base interactions energy: -209.477
where: short stacking energy: -76.639
Base-Backbone interact. energy: -0.857
local terms energy: -76.248799
where:
bonds (distance) C4'-P energy: -8.796
bonds (distance) P-C4' energy: -15.454
flat angles C4'-P-C4' energy: -19.402
flat angles P-C4'-P energy: -13.675
tors. eta vs tors. theta energy: -18.922
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -224.658523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.658523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.809096 (E_RNA)
where:
Base-Base interactions energy: -162.101
where: short stacking energy: -54.933
Base-Backbone interact. energy: -0.218
local terms energy: -63.489959
where:
bonds (distance) C4'-P energy: -12.171
bonds (distance) P-C4' energy: -14.728
flat angles C4'-P-C4' energy: -16.932
flat angles P-C4'-P energy: -5.587
tors. eta vs tors. theta energy: -14.072
Dist. restrs. and SS energy: 1.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -338.605452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.605452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.672987 (E_RNA)
where:
Base-Base interactions energy: -241.324
where: short stacking energy: -94.214
Base-Backbone interact. energy: -0.454
local terms energy: -96.895067
where:
bonds (distance) C4'-P energy: -21.805
bonds (distance) P-C4' energy: -18.386
flat angles C4'-P-C4' energy: -17.245
flat angles P-C4'-P energy: -14.444
tors. eta vs tors. theta energy: -25.017
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: 5
=====================================
Write number: 331
Temperature: 0.964286
Total energy: -340.910309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.910309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.954369 (E_RNA)
where:
Base-Base interactions energy: -245.116
where: short stacking energy: -98.541
Base-Backbone interact. energy: -1.028
local terms energy: -94.810059
where:
bonds (distance) C4'-P energy: -18.540
bonds (distance) P-C4' energy: -16.959
flat angles C4'-P-C4' energy: -21.753
flat angles P-C4'-P energy: -13.179
tors. eta vs tors. theta energy: -24.381
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 331
Temperature: 1.028571
Total energy: -315.227000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.227000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.259506 (E_RNA)
where:
Base-Base interactions energy: -224.196
where: short stacking energy: -88.893
Base-Backbone interact. energy: -0.662
local terms energy: -90.400942
where:
bonds (distance) C4'-P energy: -19.110
bonds (distance) P-C4' energy: -11.803
flat angles C4'-P-C4' energy: -24.354
flat angles P-C4'-P energy: -12.117
tors. eta vs tors. theta energy: -23.016
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 331
Temperature: 1.092857
Total energy: -307.587216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.587216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.678525 (E_RNA)
where:
Base-Base interactions energy: -217.553
where: short stacking energy: -85.666
Base-Backbone interact. energy: -0.211
local terms energy: -89.914665
where:
bonds (distance) C4'-P energy: -19.286
bonds (distance) P-C4' energy: -21.324
flat angles C4'-P-C4' energy: -19.370
flat angles P-C4'-P energy: -10.826
tors. eta vs tors. theta energy: -19.108
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: 8
=====================================
Write number: 331
Temperature: 1.157143
Total energy: -299.548506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.548506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.844158 (E_RNA)
where:
Base-Base interactions energy: -214.322
where: short stacking energy: -89.190
Base-Backbone interact. energy: 0.256
local terms energy: -85.778159
where:
bonds (distance) C4'-P energy: -14.584
bonds (distance) P-C4' energy: -17.261
flat angles C4'-P-C4' energy: -20.115
flat angles P-C4'-P energy: -11.276
tors. eta vs tors. theta energy: -22.542
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 331
Temperature: 1.221429
Total energy: -290.657082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.657082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.723761 (E_RNA)
where:
Base-Base interactions energy: -206.491
where: short stacking energy: -74.761
Base-Backbone interact. energy: -0.243
local terms energy: -83.989314
where:
bonds (distance) C4'-P energy: -17.099
bonds (distance) P-C4' energy: -15.007
flat angles C4'-P-C4' energy: -20.185
flat angles P-C4'-P energy: -14.585
tors. eta vs tors. theta energy: -17.114
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: 4
=====================================
Write number: 331
Temperature: 1.285714
Total energy: -244.711350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.711350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.540869 (E_RNA)
where:
Base-Base interactions energy: -168.227
where: short stacking energy: -62.398
Base-Backbone interact. energy: 0.091
local terms energy: -77.404435
where:
bonds (distance) C4'-P energy: -18.282
bonds (distance) P-C4' energy: -18.331
flat angles C4'-P-C4' energy: -21.016
flat angles P-C4'-P energy: -8.863
tors. eta vs tors. theta energy: -10.913
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -223.068382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.068382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.859325 (E_RNA)
where:
Base-Base interactions energy: -152.539
where: short stacking energy: -66.642
Base-Backbone interact. energy: -0.161
local terms energy: -78.158919
where:
bonds (distance) C4'-P energy: -19.090
bonds (distance) P-C4' energy: -17.910
flat angles C4'-P-C4' energy: -19.470
flat angles P-C4'-P energy: -9.111
tors. eta vs tors. theta energy: -12.578
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: 5
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -344.327822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.327822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.327822 (E_RNA)
where:
Base-Base interactions energy: -242.328
where: short stacking energy: -103.417
Base-Backbone interact. energy: -0.671
local terms energy: -101.328870
where:
bonds (distance) C4'-P energy: -18.832
bonds (distance) P-C4' energy: -19.310
flat angles C4'-P-C4' energy: -21.909
flat angles P-C4'-P energy: -17.434
tors. eta vs tors. theta energy: -23.843
Dist. restrs. and SS energy: 0.000 (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: 332
Temperature: 0.964286
Total energy: -341.396782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.396782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.450781 (E_RNA)
where:
Base-Base interactions energy: -240.054
where: short stacking energy: -95.248
Base-Backbone interact. energy: 0.166
local terms energy: -101.563467
where:
bonds (distance) C4'-P energy: -22.076
bonds (distance) P-C4' energy: -20.770
flat angles C4'-P-C4' energy: -18.638
flat angles P-C4'-P energy: -15.517
tors. eta vs tors. theta energy: -24.563
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: 2
=====================================
Write number: 332
Temperature: 1.028571
Total energy: -312.960033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.960033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.988385 (E_RNA)
where:
Base-Base interactions energy: -218.312
where: short stacking energy: -90.117
Base-Backbone interact. energy: -1.247
local terms energy: -93.430007
where:
bonds (distance) C4'-P energy: -18.392
bonds (distance) P-C4' energy: -20.002
flat angles C4'-P-C4' energy: -18.894
flat angles P-C4'-P energy: -13.878
tors. eta vs tors. theta energy: -22.265
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: 3
=====================================
Write number: 332
Temperature: 1.092857
Total energy: -340.041440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.041440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.187448 (E_RNA)
where:
Base-Base interactions energy: -241.532
where: short stacking energy: -89.405
Base-Backbone interact. energy: -1.005
local terms energy: -97.650545
where:
bonds (distance) C4'-P energy: -21.475
bonds (distance) P-C4' energy: -19.247
flat angles C4'-P-C4' energy: -19.631
flat angles P-C4'-P energy: -14.436
tors. eta vs tors. theta energy: -22.861
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 332
Temperature: 1.157143
Total energy: -289.174801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.174801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.342646 (E_RNA)
where:
Base-Base interactions energy: -217.227
where: short stacking energy: -78.926
Base-Backbone interact. energy: 0.505
local terms energy: -72.620312
where:
bonds (distance) C4'-P energy: -12.641
bonds (distance) P-C4' energy: -11.727
flat angles C4'-P-C4' energy: -17.608
flat angles P-C4'-P energy: -11.251
tors. eta vs tors. theta energy: -19.393
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: 8
=====================================
Write number: 332
Temperature: 1.221429
Total energy: -292.845009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.845009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.886996 (E_RNA)
where:
Base-Base interactions energy: -211.988
where: short stacking energy: -87.824
Base-Backbone interact. energy: 0.132
local terms energy: -81.030926
where:
bonds (distance) C4'-P energy: -11.131
bonds (distance) P-C4' energy: -15.048
flat angles C4'-P-C4' energy: -19.810
flat angles P-C4'-P energy: -11.563
tors. eta vs tors. theta energy: -23.478
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: 4
=====================================
Write number: 332
Temperature: 1.285714
Total energy: -245.952673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.952673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.030824 (E_RNA)
where:
Base-Base interactions energy: -182.150
where: short stacking energy: -64.444
Base-Backbone interact. energy: 3.062
local terms energy: -66.943646
where:
bonds (distance) C4'-P energy: -11.785
bonds (distance) P-C4' energy: -11.413
flat angles C4'-P-C4' energy: -18.487
flat angles P-C4'-P energy: -14.001
tors. eta vs tors. theta energy: -11.257
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -208.604467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.604467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.115259 (E_RNA)
where:
Base-Base interactions energy: -143.975
where: short stacking energy: -56.172
Base-Backbone interact. energy: -0.141
local terms energy: -66.998979
where:
bonds (distance) C4'-P energy: -7.606
bonds (distance) P-C4' energy: -10.908
flat angles C4'-P-C4' energy: -17.433
flat angles P-C4'-P energy: -10.526
tors. eta vs tors. theta energy: -20.526
Dist. restrs. and SS energy: 2.511 (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: 5
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -335.005028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.005028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.065469 (E_RNA)
where:
Base-Base interactions energy: -235.263
where: short stacking energy: -94.718
Base-Backbone interact. energy: -1.308
local terms energy: -98.495017
where:
bonds (distance) C4'-P energy: -20.917
bonds (distance) P-C4' energy: -18.641
flat angles C4'-P-C4' energy: -21.632
flat angles P-C4'-P energy: -13.492
tors. eta vs tors. theta energy: -23.813
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: 1
=====================================
Write number: 333
Temperature: 0.964286
Total energy: -330.075649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.075649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.200572 (E_RNA)
where:
Base-Base interactions energy: -240.812
where: short stacking energy: -91.634
Base-Backbone interact. energy: -0.746
local terms energy: -88.642760
where:
bonds (distance) C4'-P energy: -16.409
bonds (distance) P-C4' energy: -17.772
flat angles C4'-P-C4' energy: -17.090
flat angles P-C4'-P energy: -13.154
tors. eta vs tors. theta energy: -24.218
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: 2
=====================================
Write number: 333
Temperature: 1.028571
Total energy: -320.539225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.539225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.762844 (E_RNA)
where:
Base-Base interactions energy: -226.909
where: short stacking energy: -95.172
Base-Backbone interact. energy: 0.362
local terms energy: -94.214978
where:
bonds (distance) C4'-P energy: -18.047
bonds (distance) P-C4' energy: -17.975
flat angles C4'-P-C4' energy: -19.529
flat angles P-C4'-P energy: -15.620
tors. eta vs tors. theta energy: -23.044
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 333
Temperature: 1.092857
Total energy: -334.075204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.075204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.157063 (E_RNA)
where:
Base-Base interactions energy: -246.938
where: short stacking energy: -89.776
Base-Backbone interact. energy: -0.333
local terms energy: -86.886165
where:
bonds (distance) C4'-P energy: -17.067
bonds (distance) P-C4' energy: -16.405
flat angles C4'-P-C4' energy: -20.451
flat angles P-C4'-P energy: -12.447
tors. eta vs tors. theta energy: -20.516
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 333
Temperature: 1.157143
Total energy: -314.403805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.403805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.405939 (E_RNA)
where:
Base-Base interactions energy: -229.136
where: short stacking energy: -88.744
Base-Backbone interact. energy: -0.867
local terms energy: -84.402642
where:
bonds (distance) C4'-P energy: -14.107
bonds (distance) P-C4' energy: -17.819
flat angles C4'-P-C4' energy: -19.170
flat angles P-C4'-P energy: -14.414
tors. eta vs tors. theta energy: -18.893
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 333
Temperature: 1.221429
Total energy: -317.070703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.070703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.516450 (E_RNA)
where:
Base-Base interactions energy: -231.352
where: short stacking energy: -90.273
Base-Backbone interact. energy: 0.480
local terms energy: -86.643805
where:
bonds (distance) C4'-P energy: -14.829
bonds (distance) P-C4' energy: -15.981
flat angles C4'-P-C4' energy: -22.540
flat angles P-C4'-P energy: -6.645
tors. eta vs tors. theta energy: -26.648
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: 7, replica: 4
=====================================
Write number: 333
Temperature: 1.285714
Total energy: -252.806795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.806795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.979234 (E_RNA)
where:
Base-Base interactions energy: -180.110
where: short stacking energy: -65.802
Base-Backbone interact. energy: -0.962
local terms energy: -71.907049
where:
bonds (distance) C4'-P energy: -20.461
bonds (distance) P-C4' energy: -19.704
flat angles C4'-P-C4' energy: -14.304
flat angles P-C4'-P energy: -11.799
tors. eta vs tors. theta energy: -5.639
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: 7
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -224.486832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.486832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.103408 (E_RNA)
where:
Base-Base interactions energy: -153.745
where: short stacking energy: -60.817
Base-Backbone interact. energy: -0.167
local terms energy: -74.191491
where:
bonds (distance) C4'-P energy: -14.274
bonds (distance) P-C4' energy: -19.505
flat angles C4'-P-C4' energy: -14.204
flat angles P-C4'-P energy: -8.106
tors. eta vs tors. theta energy: -18.102
Dist. restrs. and SS energy: 3.617 (S_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: 334
Temperature: 0.900000
Total energy: -343.871246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.871246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.009298 (E_RNA)
where:
Base-Base interactions energy: -239.855
where: short stacking energy: -98.499
Base-Backbone interact. energy: -0.864
local terms energy: -103.290435
where:
bonds (distance) C4'-P energy: -20.444
bonds (distance) P-C4' energy: -20.989
flat angles C4'-P-C4' energy: -19.662
flat angles P-C4'-P energy: -15.844
tors. eta vs tors. theta energy: -26.351
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 334
Temperature: 0.964286
Total energy: -339.267179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.267179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.379261 (E_RNA)
where:
Base-Base interactions energy: -244.476
where: short stacking energy: -92.384
Base-Backbone interact. energy: -0.540
local terms energy: -94.363277
where:
bonds (distance) C4'-P energy: -19.645
bonds (distance) P-C4' energy: -21.595
flat angles C4'-P-C4' energy: -16.997
flat angles P-C4'-P energy: -12.091
tors. eta vs tors. theta energy: -24.037
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: 3
=====================================
Write number: 334
Temperature: 1.028571
Total energy: -331.419783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.419783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.547931 (E_RNA)
where:
Base-Base interactions energy: -232.934
where: short stacking energy: -89.624
Base-Backbone interact. energy: -0.385
local terms energy: -98.228988
where:
bonds (distance) C4'-P energy: -16.197
bonds (distance) P-C4' energy: -21.937
flat angles C4'-P-C4' energy: -21.104
flat angles P-C4'-P energy: -16.495
tors. eta vs tors. theta energy: -22.496
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: 2
=====================================
Write number: 334
Temperature: 1.092857
Total energy: -309.539939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.539939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.552089 (E_RNA)
where:
Base-Base interactions energy: -223.810
where: short stacking energy: -82.266
Base-Backbone interact. energy: -0.563
local terms energy: -85.179863
where:
bonds (distance) C4'-P energy: -14.693
bonds (distance) P-C4' energy: -19.005
flat angles C4'-P-C4' energy: -17.269
flat angles P-C4'-P energy: -14.292
tors. eta vs tors. theta energy: -19.921
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 334
Temperature: 1.157143
Total energy: -319.088165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.088165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.298856 (E_RNA)
where:
Base-Base interactions energy: -229.848
where: short stacking energy: -91.486
Base-Backbone interact. energy: -0.011
local terms energy: -89.440286
where:
bonds (distance) C4'-P energy: -20.439
bonds (distance) P-C4' energy: -14.092
flat angles C4'-P-C4' energy: -18.592
flat angles P-C4'-P energy: -11.555
tors. eta vs tors. theta energy: -24.762
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: 6, replica: 6
=====================================
Write number: 334
Temperature: 1.221429
Total energy: -292.067869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.067869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.522740 (E_RNA)
where:
Base-Base interactions energy: -212.196
where: short stacking energy: -83.690
Base-Backbone interact. energy: 0.946
local terms energy: -81.273197
where:
bonds (distance) C4'-P energy: -16.005
bonds (distance) P-C4' energy: -17.974
flat angles C4'-P-C4' energy: -19.387
flat angles P-C4'-P energy: -8.652
tors. eta vs tors. theta energy: -19.255
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 334
Temperature: 1.285714
Total energy: -269.484704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.484704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.639018 (E_RNA)
where:
Base-Base interactions energy: -192.917
where: short stacking energy: -80.659
Base-Backbone interact. energy: -0.532
local terms energy: -76.190065
where:
bonds (distance) C4'-P energy: -12.362
bonds (distance) P-C4' energy: -10.822
flat angles C4'-P-C4' energy: -21.524
flat angles P-C4'-P energy: -12.708
tors. eta vs tors. theta energy: -18.774
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: 7
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -215.568695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.568695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.675287 (E_RNA)
where:
Base-Base interactions energy: -142.994
where: short stacking energy: -57.595
Base-Backbone interact. energy: -0.395
local terms energy: -76.285891
where:
bonds (distance) C4'-P energy: -18.965
bonds (distance) P-C4' energy: -17.099
flat angles C4'-P-C4' energy: -16.319
flat angles P-C4'-P energy: -9.640
tors. eta vs tors. theta energy: -14.262
Dist. restrs. and SS energy: 4.107 (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: 335
Temperature: 0.900000
Total energy: -342.692929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.692929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.797640 (E_RNA)
where:
Base-Base interactions energy: -244.320
where: short stacking energy: -102.350
Base-Backbone interact. energy: 1.875
local terms energy: -100.352674
where:
bonds (distance) C4'-P energy: -20.220
bonds (distance) P-C4' energy: -17.660
flat angles C4'-P-C4' energy: -18.399
flat angles P-C4'-P energy: -16.908
tors. eta vs tors. theta energy: -27.165
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: 3
=====================================
Write number: 335
Temperature: 0.964286
Total energy: -344.179808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.179808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.302572 (E_RNA)
where:
Base-Base interactions energy: -252.657
where: short stacking energy: -101.501
Base-Backbone interact. energy: -1.028
local terms energy: -90.617364
where:
bonds (distance) C4'-P energy: -12.255
bonds (distance) P-C4' energy: -19.309
flat angles C4'-P-C4' energy: -19.178
flat angles P-C4'-P energy: -15.755
tors. eta vs tors. theta energy: -24.121
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: 335
Temperature: 1.028571
Total energy: -319.631729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.631729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.847230 (E_RNA)
where:
Base-Base interactions energy: -233.450
where: short stacking energy: -88.796
Base-Backbone interact. energy: -0.553
local terms energy: -85.843953
where:
bonds (distance) C4'-P energy: -15.588
bonds (distance) P-C4' energy: -20.918
flat angles C4'-P-C4' energy: -14.883
flat angles P-C4'-P energy: -9.660
tors. eta vs tors. theta energy: -24.795
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: 8
=====================================
Write number: 335
Temperature: 1.092857
Total energy: -316.445179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.445179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.787436 (E_RNA)
where:
Base-Base interactions energy: -223.052
where: short stacking energy: -85.460
Base-Backbone interact. energy: -0.033
local terms energy: -93.702062
where:
bonds (distance) C4'-P energy: -19.472
bonds (distance) P-C4' energy: -20.241
flat angles C4'-P-C4' energy: -19.834
flat angles P-C4'-P energy: -10.018
tors. eta vs tors. theta energy: -24.138
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: 5, replica: 2
=====================================
Write number: 335
Temperature: 1.157143
Total energy: -298.464356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.464356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.568118 (E_RNA)
where:
Base-Base interactions energy: -208.983
where: short stacking energy: -68.995
Base-Backbone interact. energy: -0.701
local terms energy: -88.883887
where:
bonds (distance) C4'-P energy: -19.090
bonds (distance) P-C4' energy: -17.694
flat angles C4'-P-C4' energy: -18.987
flat angles P-C4'-P energy: -12.695
tors. eta vs tors. theta energy: -20.418
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: 4
=====================================
Write number: 335
Temperature: 1.221429
Total energy: -265.112816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.112816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.215006 (E_RNA)
where:
Base-Base interactions energy: -190.357
where: short stacking energy: -83.448
Base-Backbone interact. energy: 0.352
local terms energy: -75.209275
where:
bonds (distance) C4'-P energy: -14.551
bonds (distance) P-C4' energy: -16.835
flat angles C4'-P-C4' energy: -18.905
flat angles P-C4'-P energy: -11.783
tors. eta vs tors. theta energy: -13.136
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: 6
=====================================
Write number: 335
Temperature: 1.285714
Total energy: -271.669340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.669340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.739117 (E_RNA)
where:
Base-Base interactions energy: -198.947
where: short stacking energy: -67.932
Base-Backbone interact. energy: -0.544
local terms energy: -72.248147
where:
bonds (distance) C4'-P energy: -10.799
bonds (distance) P-C4' energy: -17.786
flat angles C4'-P-C4' energy: -17.122
flat angles P-C4'-P energy: -12.029
tors. eta vs tors. theta energy: -14.512
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: 8, replica: 7
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -205.973413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.973413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.838845 (E_RNA)
where:
Base-Base interactions energy: -151.997
where: short stacking energy: -61.693
Base-Backbone interact. energy: 0.544
local terms energy: -59.386625
where:
bonds (distance) C4'-P energy: -3.874
bonds (distance) P-C4' energy: -15.600
flat angles C4'-P-C4' energy: -15.035
flat angles P-C4'-P energy: -14.815
tors. eta vs tors. theta energy: -10.063
Dist. restrs. and SS energy: 4.865 (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: 3
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -339.615319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.615319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.714084 (E_RNA)
where:
Base-Base interactions energy: -247.873
where: short stacking energy: -96.924
Base-Backbone interact. energy: -0.309
local terms energy: -91.531419
where:
bonds (distance) C4'-P energy: -16.233
bonds (distance) P-C4' energy: -19.080
flat angles C4'-P-C4' energy: -20.794
flat angles P-C4'-P energy: -15.033
tors. eta vs tors. theta energy: -20.392
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 336
Temperature: 0.964286
Total energy: -344.104349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.104349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.104537 (E_RNA)
where:
Base-Base interactions energy: -246.946
where: short stacking energy: -98.783
Base-Backbone interact. energy: -0.405
local terms energy: -96.753549
where:
bonds (distance) C4'-P energy: -19.545
bonds (distance) P-C4' energy: -18.973
flat angles C4'-P-C4' energy: -19.069
flat angles P-C4'-P energy: -15.276
tors. eta vs tors. theta energy: -23.891
Dist. restrs. and SS energy: 0.000 (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: 336
Temperature: 1.028571
Total energy: -321.429681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.429681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.593978 (E_RNA)
where:
Base-Base interactions energy: -225.437
where: short stacking energy: -88.407
Base-Backbone interact. energy: 0.739
local terms energy: -96.896732
where:
bonds (distance) C4'-P energy: -20.527
bonds (distance) P-C4' energy: -16.668
flat angles C4'-P-C4' energy: -20.884
flat angles P-C4'-P energy: -13.316
tors. eta vs tors. theta energy: -25.502
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 336
Temperature: 1.092857
Total energy: -304.319115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.319115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.358351 (E_RNA)
where:
Base-Base interactions energy: -216.364
where: short stacking energy: -88.652
Base-Backbone interact. energy: -0.971
local terms energy: -87.023165
where:
bonds (distance) C4'-P energy: -15.849
bonds (distance) P-C4' energy: -20.479
flat angles C4'-P-C4' energy: -19.470
flat angles P-C4'-P energy: -9.183
tors. eta vs tors. theta energy: -22.043
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: 2
=====================================
Write number: 336
Temperature: 1.157143
Total energy: -296.698512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.698512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.056239 (E_RNA)
where:
Base-Base interactions energy: -218.333
where: short stacking energy: -85.168
Base-Backbone interact. energy: -0.664
local terms energy: -78.059180
where:
bonds (distance) C4'-P energy: -11.839
bonds (distance) P-C4' energy: -18.278
flat angles C4'-P-C4' energy: -15.637
flat angles P-C4'-P energy: -11.037
tors. eta vs tors. theta energy: -21.270
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 336
Temperature: 1.221429
Total energy: -256.639667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.639667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.794081 (E_RNA)
where:
Base-Base interactions energy: -180.171
where: short stacking energy: -72.746
Base-Backbone interact. energy: 1.765
local terms energy: -78.387958
where:
bonds (distance) C4'-P energy: -16.082
bonds (distance) P-C4' energy: -16.331
flat angles C4'-P-C4' energy: -19.655
flat angles P-C4'-P energy: -12.885
tors. eta vs tors. theta energy: -13.436
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: 6
=====================================
Write number: 336
Temperature: 1.285714
Total energy: -280.466122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.466122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.744877 (E_RNA)
where:
Base-Base interactions energy: -202.138
where: short stacking energy: -75.872
Base-Backbone interact. energy: 0.295
local terms energy: -78.902062
where:
bonds (distance) C4'-P energy: -13.112
bonds (distance) P-C4' energy: -16.801
flat angles C4'-P-C4' energy: -15.153
flat angles P-C4'-P energy: -12.443
tors. eta vs tors. theta energy: -21.394
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -191.631585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.631585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.574386 (E_RNA)
where:
Base-Base interactions energy: -137.848
where: short stacking energy: -60.241
Base-Backbone interact. energy: 0.034
local terms energy: -63.761187
where:
bonds (distance) C4'-P energy: -17.393
bonds (distance) P-C4' energy: -13.567
flat angles C4'-P-C4' energy: -9.371
flat angles P-C4'-P energy: -10.176
tors. eta vs tors. theta energy: -13.254
Dist. restrs. and SS energy: 9.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -335.201366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.201366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.209237 (E_RNA)
where:
Base-Base interactions energy: -239.887
where: short stacking energy: -94.797
Base-Backbone interact. energy: -0.308
local terms energy: -95.014525
where:
bonds (distance) C4'-P energy: -18.656
bonds (distance) P-C4' energy: -19.237
flat angles C4'-P-C4' energy: -21.004
flat angles P-C4'-P energy: -12.343
tors. eta vs tors. theta energy: -23.774
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: 1
=====================================
Write number: 337
Temperature: 0.964286
Total energy: -337.702863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.702863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.879903 (E_RNA)
where:
Base-Base interactions energy: -241.065
where: short stacking energy: -104.091
Base-Backbone interact. energy: -0.472
local terms energy: -96.343354
where:
bonds (distance) C4'-P energy: -15.526
bonds (distance) P-C4' energy: -18.757
flat angles C4'-P-C4' energy: -19.399
flat angles P-C4'-P energy: -17.807
tors. eta vs tors. theta energy: -24.854
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 337
Temperature: 1.028571
Total energy: -337.564591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.564591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.760204 (E_RNA)
where:
Base-Base interactions energy: -235.121
where: short stacking energy: -93.638
Base-Backbone interact. energy: 0.300
local terms energy: -102.938405
where:
bonds (distance) C4'-P energy: -17.678
bonds (distance) P-C4' energy: -21.394
flat angles C4'-P-C4' energy: -22.788
flat angles P-C4'-P energy: -14.182
tors. eta vs tors. theta energy: -26.896
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 337
Temperature: 1.092857
Total energy: -310.438326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.438326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.523878 (E_RNA)
where:
Base-Base interactions energy: -220.758
where: short stacking energy: -75.273
Base-Backbone interact. energy: -1.058
local terms energy: -88.708005
where:
bonds (distance) C4'-P energy: -17.800
bonds (distance) P-C4' energy: -19.196
flat angles C4'-P-C4' energy: -17.224
flat angles P-C4'-P energy: -12.256
tors. eta vs tors. theta energy: -22.233
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: 5
=====================================
Write number: 337
Temperature: 1.157143
Total energy: -303.818011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.818011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.247883 (E_RNA)
where:
Base-Base interactions energy: -225.584
where: short stacking energy: -86.292
Base-Backbone interact. energy: -0.943
local terms energy: -77.721393
where:
bonds (distance) C4'-P energy: -13.333
bonds (distance) P-C4' energy: -19.544
flat angles C4'-P-C4' energy: -15.147
flat angles P-C4'-P energy: -10.666
tors. eta vs tors. theta energy: -19.033
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 337
Temperature: 1.221429
Total energy: -268.750280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.750280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.863517 (E_RNA)
where:
Base-Base interactions energy: -190.986
where: short stacking energy: -65.267
Base-Backbone interact. energy: -0.343
local terms energy: -77.534595
where:
bonds (distance) C4'-P energy: -12.413
bonds (distance) P-C4' energy: -15.188
flat angles C4'-P-C4' energy: -19.195
flat angles P-C4'-P energy: -13.825
tors. eta vs tors. theta energy: -16.913
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 337
Temperature: 1.285714
Total energy: -243.471783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.471783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.547400 (E_RNA)
where:
Base-Base interactions energy: -187.125
where: short stacking energy: -77.648
Base-Backbone interact. energy: 1.001
local terms energy: -57.423814
where:
bonds (distance) C4'-P energy: -12.669
bonds (distance) P-C4' energy: -18.734
flat angles C4'-P-C4' energy: -11.252
flat angles P-C4'-P energy: -3.527
tors. eta vs tors. theta energy: -11.241
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: 7
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -214.021372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.021372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.930869 (E_RNA)
where:
Base-Base interactions energy: -159.636
where: short stacking energy: -54.962
Base-Backbone interact. energy: -0.248
local terms energy: -58.047116
where:
bonds (distance) C4'-P energy: -6.471
bonds (distance) P-C4' energy: -13.019
flat angles C4'-P-C4' energy: -20.916
flat angles P-C4'-P energy: -7.947
tors. eta vs tors. theta energy: -9.695
Dist. restrs. and SS energy: 3.909 (S_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: 338
Temperature: 0.900000
Total energy: -350.858443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.858443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.858443 (E_RNA)
where:
Base-Base interactions energy: -252.095
where: short stacking energy: -107.770
Base-Backbone interact. energy: -0.412
local terms energy: -98.351225
where:
bonds (distance) C4'-P energy: -18.599
bonds (distance) P-C4' energy: -16.938
flat angles C4'-P-C4' energy: -21.551
flat angles P-C4'-P energy: -14.149
tors. eta vs tors. theta energy: -27.114
Dist. restrs. and SS energy: -0.000 (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: 338
Temperature: 0.964286
Total energy: -329.718036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.718036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.809626 (E_RNA)
where:
Base-Base interactions energy: -236.402
where: short stacking energy: -95.944
Base-Backbone interact. energy: 0.419
local terms energy: -93.826795
where:
bonds (distance) C4'-P energy: -18.175
bonds (distance) P-C4' energy: -18.626
flat angles C4'-P-C4' energy: -20.387
flat angles P-C4'-P energy: -14.004
tors. eta vs tors. theta energy: -22.634
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 338
Temperature: 1.028571
Total energy: -320.525366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.525366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.690418 (E_RNA)
where:
Base-Base interactions energy: -224.467
where: short stacking energy: -90.501
Base-Backbone interact. energy: -0.310
local terms energy: -95.914258
where:
bonds (distance) C4'-P energy: -17.745
bonds (distance) P-C4' energy: -17.920
flat angles C4'-P-C4' energy: -20.243
flat angles P-C4'-P energy: -17.356
tors. eta vs tors. theta energy: -22.650
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: 8
=====================================
Write number: 338
Temperature: 1.092857
Total energy: -313.927643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.927643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.038178 (E_RNA)
where:
Base-Base interactions energy: -222.361
where: short stacking energy: -89.003
Base-Backbone interact. energy: 2.287
local terms energy: -93.964560
where:
bonds (distance) C4'-P energy: -15.493
bonds (distance) P-C4' energy: -20.069
flat angles C4'-P-C4' energy: -17.823
flat angles P-C4'-P energy: -17.320
tors. eta vs tors. theta energy: -23.261
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: 5
=====================================
Write number: 338
Temperature: 1.157143
Total energy: -303.413372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.413372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.530499 (E_RNA)
where:
Base-Base interactions energy: -215.840
where: short stacking energy: -86.830
Base-Backbone interact. energy: 0.424
local terms energy: -88.114454
where:
bonds (distance) C4'-P energy: -14.825
bonds (distance) P-C4' energy: -15.346
flat angles C4'-P-C4' energy: -18.198
flat angles P-C4'-P energy: -15.406
tors. eta vs tors. theta energy: -24.338
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: 6
=====================================
Write number: 338
Temperature: 1.221429
Total energy: -270.738604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.738604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.972039 (E_RNA)
where:
Base-Base interactions energy: -190.898
where: short stacking energy: -66.926
Base-Backbone interact. energy: -0.696
local terms energy: -79.378285
where:
bonds (distance) C4'-P energy: -14.549
bonds (distance) P-C4' energy: -17.239
flat angles C4'-P-C4' energy: -17.338
flat angles P-C4'-P energy: -16.543
tors. eta vs tors. theta energy: -13.709
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: 4
=====================================
Write number: 338
Temperature: 1.285714
Total energy: -251.251850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.251850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.850564 (E_RNA)
where:
Base-Base interactions energy: -179.799
where: short stacking energy: -70.322
Base-Backbone interact. energy: -0.039
local terms energy: -72.013262
where:
bonds (distance) C4'-P energy: -17.077
bonds (distance) P-C4' energy: -15.577
flat angles C4'-P-C4' energy: -19.354
flat angles P-C4'-P energy: -9.636
tors. eta vs tors. theta energy: -10.370
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: 8, replica: 7
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -224.226601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.226601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.130698 (E_RNA)
where:
Base-Base interactions energy: -173.142
where: short stacking energy: -60.942
Base-Backbone interact. energy: -0.683
local terms energy: -55.306053
where:
bonds (distance) C4'-P energy: -13.144
bonds (distance) P-C4' energy: -13.189
flat angles C4'-P-C4' energy: -18.081
flat angles P-C4'-P energy: -0.788
tors. eta vs tors. theta energy: -10.103
Dist. restrs. and SS energy: 4.904 (S_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: 339
Temperature: 0.900000
Total energy: -337.904617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.904617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.003969 (E_RNA)
where:
Base-Base interactions energy: -237.985
where: short stacking energy: -104.678
Base-Backbone interact. energy: -0.306
local terms energy: -99.712753
where:
bonds (distance) C4'-P energy: -15.742
bonds (distance) P-C4' energy: -21.526
flat angles C4'-P-C4' energy: -23.007
flat angles P-C4'-P energy: -11.982
tors. eta vs tors. theta energy: -27.456
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 339
Temperature: 0.964286
Total energy: -330.250899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.250899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.312606 (E_RNA)
where:
Base-Base interactions energy: -236.874
where: short stacking energy: -94.561
Base-Backbone interact. energy: -0.360
local terms energy: -93.078596
where:
bonds (distance) C4'-P energy: -18.639
bonds (distance) P-C4' energy: -19.917
flat angles C4'-P-C4' energy: -21.682
flat angles P-C4'-P energy: -8.860
tors. eta vs tors. theta energy: -23.980
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: 3
=====================================
Write number: 339
Temperature: 1.028571
Total energy: -322.033597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.033597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.059102 (E_RNA)
where:
Base-Base interactions energy: -232.577
where: short stacking energy: -89.863
Base-Backbone interact. energy: -0.488
local terms energy: -88.994087
where:
bonds (distance) C4'-P energy: -12.570
bonds (distance) P-C4' energy: -18.379
flat angles C4'-P-C4' energy: -18.335
flat angles P-C4'-P energy: -13.493
tors. eta vs tors. theta energy: -26.217
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 339
Temperature: 1.092857
Total energy: -316.497289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.497289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.567414 (E_RNA)
where:
Base-Base interactions energy: -228.841
where: short stacking energy: -93.061
Base-Backbone interact. energy: -0.286
local terms energy: -87.440874
where:
bonds (distance) C4'-P energy: -19.405
bonds (distance) P-C4' energy: -21.899
flat angles C4'-P-C4' energy: -13.546
flat angles P-C4'-P energy: -8.863
tors. eta vs tors. theta energy: -23.728
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: 339
Temperature: 1.157143
Total energy: -314.933798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.933798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.138545 (E_RNA)
where:
Base-Base interactions energy: -217.553
where: short stacking energy: -85.731
Base-Backbone interact. energy: -0.655
local terms energy: -96.930503
where:
bonds (distance) C4'-P energy: -17.464
bonds (distance) P-C4' energy: -19.637
flat angles C4'-P-C4' energy: -19.338
flat angles P-C4'-P energy: -16.534
tors. eta vs tors. theta energy: -23.957
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 339
Temperature: 1.221429
Total energy: -278.529851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.529851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.599663 (E_RNA)
where:
Base-Base interactions energy: -200.420
where: short stacking energy: -68.055
Base-Backbone interact. energy: 2.427
local terms energy: -80.606907
where:
bonds (distance) C4'-P energy: -21.611
bonds (distance) P-C4' energy: -11.608
flat angles C4'-P-C4' energy: -16.388
flat angles P-C4'-P energy: -15.457
tors. eta vs tors. theta energy: -15.543
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: 4
=====================================
Write number: 339
Temperature: 1.285714
Total energy: -252.938640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.938640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.025647 (E_RNA)
where:
Base-Base interactions energy: -190.371
where: short stacking energy: -66.378
Base-Backbone interact. energy: 2.777
local terms energy: -65.431622
where:
bonds (distance) C4'-P energy: -12.694
bonds (distance) P-C4' energy: -18.995
flat angles C4'-P-C4' energy: -20.841
flat angles P-C4'-P energy: -4.867
tors. eta vs tors. theta energy: -8.035
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: 7
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -218.047053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.047053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.908705 (E_RNA)
where:
Base-Base interactions energy: -155.149
where: short stacking energy: -55.607
Base-Backbone interact. energy: -0.524
local terms energy: -69.235347
where:
bonds (distance) C4'-P energy: -16.048
bonds (distance) P-C4' energy: -18.658
flat angles C4'-P-C4' energy: -18.319
flat angles P-C4'-P energy: -6.550
tors. eta vs tors. theta energy: -9.661
Dist. restrs. and SS energy: 6.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -336.607261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.607261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.635677 (E_RNA)
where:
Base-Base interactions energy: -247.990
where: short stacking energy: -100.891
Base-Backbone interact. energy: -0.402
local terms energy: -88.243273
where:
bonds (distance) C4'-P energy: -15.029
bonds (distance) P-C4' energy: -18.022
flat angles C4'-P-C4' energy: -21.198
flat angles P-C4'-P energy: -11.852
tors. eta vs tors. theta energy: -22.142
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: 340
Temperature: 0.964286
Total energy: -333.828799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.828799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.946371 (E_RNA)
where:
Base-Base interactions energy: -243.527
where: short stacking energy: -101.804
Base-Backbone interact. energy: -0.280
local terms energy: -90.139200
where:
bonds (distance) C4'-P energy: -11.204
bonds (distance) P-C4' energy: -21.307
flat angles C4'-P-C4' energy: -21.818
flat angles P-C4'-P energy: -10.911
tors. eta vs tors. theta energy: -24.899
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 340
Temperature: 1.028571
Total energy: -329.977916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.977916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.076680 (E_RNA)
where:
Base-Base interactions energy: -231.250
where: short stacking energy: -97.228
Base-Backbone interact. energy: -0.601
local terms energy: -98.225816
where:
bonds (distance) C4'-P energy: -18.356
bonds (distance) P-C4' energy: -19.038
flat angles C4'-P-C4' energy: -22.542
flat angles P-C4'-P energy: -11.899
tors. eta vs tors. theta energy: -26.390
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 340
Temperature: 1.092857
Total energy: -315.122105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.122105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.239657 (E_RNA)
where:
Base-Base interactions energy: -215.441
where: short stacking energy: -86.404
Base-Backbone interact. energy: -0.410
local terms energy: -99.389066
where:
bonds (distance) C4'-P energy: -20.109
bonds (distance) P-C4' energy: -18.333
flat angles C4'-P-C4' energy: -20.756
flat angles P-C4'-P energy: -16.712
tors. eta vs tors. theta energy: -23.480
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: 8
=====================================
Write number: 340
Temperature: 1.157143
Total energy: -290.073604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.073604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.346323 (E_RNA)
where:
Base-Base interactions energy: -205.022
where: short stacking energy: -82.999
Base-Backbone interact. energy: 0.158
local terms energy: -85.481907
where:
bonds (distance) C4'-P energy: -18.810
bonds (distance) P-C4' energy: -14.839
flat angles C4'-P-C4' energy: -18.666
flat angles P-C4'-P energy: -15.258
tors. eta vs tors. theta energy: -17.908
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 340
Temperature: 1.221429
Total energy: -300.743360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.743360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.773152 (E_RNA)
where:
Base-Base interactions energy: -209.352
where: short stacking energy: -87.417
Base-Backbone interact. energy: -0.635
local terms energy: -90.786058
where:
bonds (distance) C4'-P energy: -14.078
bonds (distance) P-C4' energy: -21.011
flat angles C4'-P-C4' energy: -18.113
flat angles P-C4'-P energy: -14.810
tors. eta vs tors. theta energy: -22.775
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: 7
=====================================
Write number: 340
Temperature: 1.285714
Total energy: -226.526572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.526572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.469564 (E_RNA)
where:
Base-Base interactions energy: -161.579
where: short stacking energy: -53.237
Base-Backbone interact. energy: -0.539
local terms energy: -69.351937
where:
bonds (distance) C4'-P energy: -19.095
bonds (distance) P-C4' energy: -17.921
flat angles C4'-P-C4' energy: -15.568
flat angles P-C4'-P energy: -8.936
tors. eta vs tors. theta energy: -7.832
Dist. restrs. and SS energy: 4.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -248.151465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.151465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.187099 (E_RNA)
where:
Base-Base interactions energy: -188.683
where: short stacking energy: -67.566
Base-Backbone interact. energy: 0.650
local terms energy: -60.154236
where:
bonds (distance) C4'-P energy: -19.046
bonds (distance) P-C4' energy: -12.606
flat angles C4'-P-C4' energy: -15.519
flat angles P-C4'-P energy: -4.269
tors. eta vs tors. theta energy: -8.714
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: 341
Temperature: 0.900000
Total energy: -340.951032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.951032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.052480 (E_RNA)
where:
Base-Base interactions energy: -243.970
where: short stacking energy: -98.610
Base-Backbone interact. energy: -0.689
local terms energy: -96.393568
where:
bonds (distance) C4'-P energy: -17.716
bonds (distance) P-C4' energy: -18.148
flat angles C4'-P-C4' energy: -22.423
flat angles P-C4'-P energy: -14.174
tors. eta vs tors. theta energy: -23.934
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 341
Temperature: 0.964286
Total energy: -336.855870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.855870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.873015 (E_RNA)
where:
Base-Base interactions energy: -239.283
where: short stacking energy: -99.721
Base-Backbone interact. energy: -0.347
local terms energy: -97.243061
where:
bonds (distance) C4'-P energy: -19.906
bonds (distance) P-C4' energy: -21.747
flat angles C4'-P-C4' energy: -18.878
flat angles P-C4'-P energy: -14.515
tors. eta vs tors. theta energy: -22.197
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 341
Temperature: 1.028571
Total energy: -311.604931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.604931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.841037 (E_RNA)
where:
Base-Base interactions energy: -228.043
where: short stacking energy: -94.935
Base-Backbone interact. energy: -1.136
local terms energy: -82.662808
where:
bonds (distance) C4'-P energy: -14.719
bonds (distance) P-C4' energy: -16.214
flat angles C4'-P-C4' energy: -16.057
flat angles P-C4'-P energy: -14.627
tors. eta vs tors. theta energy: -21.046
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 341
Temperature: 1.092857
Total energy: -309.182056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.182056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.301078 (E_RNA)
where:
Base-Base interactions energy: -222.005
where: short stacking energy: -85.815
Base-Backbone interact. energy: -0.136
local terms energy: -87.159565
where:
bonds (distance) C4'-P energy: -16.048
bonds (distance) P-C4' energy: -20.487
flat angles C4'-P-C4' energy: -14.385
flat angles P-C4'-P energy: -15.337
tors. eta vs tors. theta energy: -20.902
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 341
Temperature: 1.157143
Total energy: -302.431580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.431580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.503108 (E_RNA)
where:
Base-Base interactions energy: -220.656
where: short stacking energy: -81.951
Base-Backbone interact. energy: 0.506
local terms energy: -82.353671
where:
bonds (distance) C4'-P energy: -17.139
bonds (distance) P-C4' energy: -18.601
flat angles C4'-P-C4' energy: -13.555
flat angles P-C4'-P energy: -12.224
tors. eta vs tors. theta energy: -20.836
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 341
Temperature: 1.221429
Total energy: -299.318477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.318477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.828704 (E_RNA)
where:
Base-Base interactions energy: -208.728
where: short stacking energy: -79.778
Base-Backbone interact. energy: 1.972
local terms energy: -93.072315
where:
bonds (distance) C4'-P energy: -18.393
bonds (distance) P-C4' energy: -20.105
flat angles C4'-P-C4' energy: -19.868
flat angles P-C4'-P energy: -13.677
tors. eta vs tors. theta energy: -21.030
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 341
Temperature: 1.285714
Total energy: -215.053189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.053189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.645287 (E_RNA)
where:
Base-Base interactions energy: -158.743
where: short stacking energy: -57.514
Base-Backbone interact. energy: -0.386
local terms energy: -60.516312
where:
bonds (distance) C4'-P energy: -4.848
bonds (distance) P-C4' energy: -16.117
flat angles C4'-P-C4' energy: -9.443
flat angles P-C4'-P energy: -16.522
tors. eta vs tors. theta energy: -13.586
Dist. restrs. and SS energy: 4.592 (S_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: 341
Temperature: 1.350000
Total energy: -249.614278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.614278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.762962 (E_RNA)
where:
Base-Base interactions energy: -185.028
where: short stacking energy: -71.600
Base-Backbone interact. energy: 0.926
local terms energy: -65.660072
where:
bonds (distance) C4'-P energy: -12.067
bonds (distance) P-C4' energy: -12.976
flat angles C4'-P-C4' energy: -12.541
flat angles P-C4'-P energy: -12.601
tors. eta vs tors. theta energy: -15.475
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: 1, replica: 2
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -334.530995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.530995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.647885 (E_RNA)
where:
Base-Base interactions energy: -236.807
where: short stacking energy: -98.956
Base-Backbone interact. energy: -0.732
local terms energy: -97.109065
where:
bonds (distance) C4'-P energy: -16.116
bonds (distance) P-C4' energy: -22.216
flat angles C4'-P-C4' energy: -19.817
flat angles P-C4'-P energy: -14.965
tors. eta vs tors. theta energy: -23.995
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: 342
Temperature: 0.964286
Total energy: -334.729887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.729887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.883097 (E_RNA)
where:
Base-Base interactions energy: -242.283
where: short stacking energy: -103.344
Base-Backbone interact. energy: -1.081
local terms energy: -91.519707
where:
bonds (distance) C4'-P energy: -19.380
bonds (distance) P-C4' energy: -17.190
flat angles C4'-P-C4' energy: -20.552
flat angles P-C4'-P energy: -12.750
tors. eta vs tors. theta energy: -21.647
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: 5
=====================================
Write number: 342
Temperature: 1.028571
Total energy: -308.308924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.308924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.484043 (E_RNA)
where:
Base-Base interactions energy: -218.227
where: short stacking energy: -83.680
Base-Backbone interact. energy: 0.845
local terms energy: -91.102013
where:
bonds (distance) C4'-P energy: -19.940
bonds (distance) P-C4' energy: -17.903
flat angles C4'-P-C4' energy: -19.522
flat angles P-C4'-P energy: -11.371
tors. eta vs tors. theta energy: -22.367
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: 3
=====================================
Write number: 342
Temperature: 1.092857
Total energy: -300.335989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.335989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.414075 (E_RNA)
where:
Base-Base interactions energy: -220.799
where: short stacking energy: -80.073
Base-Backbone interact. energy: -0.362
local terms energy: -79.253186
where:
bonds (distance) C4'-P energy: -18.418
bonds (distance) P-C4' energy: -15.038
flat angles C4'-P-C4' energy: -8.765
flat angles P-C4'-P energy: -15.274
tors. eta vs tors. theta energy: -21.758
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: 6
=====================================
Write number: 342
Temperature: 1.157143
Total energy: -294.909333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.909333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.057501 (E_RNA)
where:
Base-Base interactions energy: -214.079
where: short stacking energy: -79.212
Base-Backbone interact. energy: 1.248
local terms energy: -82.226095
where:
bonds (distance) C4'-P energy: -18.267
bonds (distance) P-C4' energy: -8.221
flat angles C4'-P-C4' energy: -22.697
flat angles P-C4'-P energy: -10.016
tors. eta vs tors. theta energy: -23.024
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: 8
=====================================
Write number: 342
Temperature: 1.221429
Total energy: -297.749592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.749592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.078896 (E_RNA)
where:
Base-Base interactions energy: -224.212
where: short stacking energy: -83.698
Base-Backbone interact. energy: 1.004
local terms energy: -74.870281
where:
bonds (distance) C4'-P energy: -14.834
bonds (distance) P-C4' energy: -11.155
flat angles C4'-P-C4' energy: -15.773
flat angles P-C4'-P energy: -12.569
tors. eta vs tors. theta energy: -20.539
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 342
Temperature: 1.285714
Total energy: -248.269760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.269760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.435694 (E_RNA)
where:
Base-Base interactions energy: -184.726
where: short stacking energy: -64.307
Base-Backbone interact. energy: -0.053
local terms energy: -63.657529
where:
bonds (distance) C4'-P energy: -20.758
bonds (distance) P-C4' energy: -13.657
flat angles C4'-P-C4' energy: -8.583
flat angles P-C4'-P energy: -9.470
tors. eta vs tors. theta energy: -11.190
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -202.959946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.959946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.811627 (E_RNA)
where:
Base-Base interactions energy: -141.169
where: short stacking energy: -64.937
Base-Backbone interact. energy: -0.328
local terms energy: -67.315387
where:
bonds (distance) C4'-P energy: -14.959
bonds (distance) P-C4' energy: -16.714
flat angles C4'-P-C4' energy: -17.291
flat angles P-C4'-P energy: -10.872
tors. eta vs tors. theta energy: -7.479
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: 1, replica: 2
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -336.854912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.854912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.034122 (E_RNA)
where:
Base-Base interactions energy: -235.842
where: short stacking energy: -96.457
Base-Backbone interact. energy: -0.357
local terms energy: -100.834554
where:
bonds (distance) C4'-P energy: -18.458
bonds (distance) P-C4' energy: -23.896
flat angles C4'-P-C4' energy: -19.326
flat angles P-C4'-P energy: -14.942
tors. eta vs tors. theta energy: -24.212
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: 2, replica: 1
=====================================
Write number: 343
Temperature: 0.964286
Total energy: -341.265836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.265836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.441902 (E_RNA)
where:
Base-Base interactions energy: -250.565
where: short stacking energy: -102.585
Base-Backbone interact. energy: -0.558
local terms energy: -90.318868
where:
bonds (distance) C4'-P energy: -15.774
bonds (distance) P-C4' energy: -18.379
flat angles C4'-P-C4' energy: -18.103
flat angles P-C4'-P energy: -15.734
tors. eta vs tors. theta energy: -22.329
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: 5
=====================================
Write number: 343
Temperature: 1.028571
Total energy: -311.641779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.641779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.787905 (E_RNA)
where:
Base-Base interactions energy: -224.625
where: short stacking energy: -84.643
Base-Backbone interact. energy: -0.905
local terms energy: -86.258231
where:
bonds (distance) C4'-P energy: -17.554
bonds (distance) P-C4' energy: -21.583
flat angles C4'-P-C4' energy: -17.841
flat angles P-C4'-P energy: -8.118
tors. eta vs tors. theta energy: -21.163
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: 6
=====================================
Write number: 343
Temperature: 1.092857
Total energy: -294.090884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.090884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.192247 (E_RNA)
where:
Base-Base interactions energy: -204.894
where: short stacking energy: -73.380
Base-Backbone interact. energy: -0.607
local terms energy: -88.690806
where:
bonds (distance) C4'-P energy: -19.645
bonds (distance) P-C4' energy: -20.140
flat angles C4'-P-C4' energy: -19.319
flat angles P-C4'-P energy: -11.377
tors. eta vs tors. theta energy: -18.210
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: 3
=====================================
Write number: 343
Temperature: 1.157143
Total energy: -308.025310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.025310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.089378 (E_RNA)
where:
Base-Base interactions energy: -217.633
where: short stacking energy: -80.694
Base-Backbone interact. energy: -0.586
local terms energy: -89.870318
where:
bonds (distance) C4'-P energy: -16.991
bonds (distance) P-C4' energy: -20.869
flat angles C4'-P-C4' energy: -17.754
flat angles P-C4'-P energy: -10.829
tors. eta vs tors. theta energy: -23.427
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 343
Temperature: 1.221429
Total energy: -287.463045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.463045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.605879 (E_RNA)
where:
Base-Base interactions energy: -207.803
where: short stacking energy: -77.877
Base-Backbone interact. energy: 1.681
local terms energy: -81.484090
where:
bonds (distance) C4'-P energy: -21.778
bonds (distance) P-C4' energy: -17.871
flat angles C4'-P-C4' energy: -16.788
flat angles P-C4'-P energy: -10.550
tors. eta vs tors. theta energy: -14.497
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 343
Temperature: 1.285714
Total energy: -253.539197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.539197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.769712 (E_RNA)
where:
Base-Base interactions energy: -180.504
where: short stacking energy: -59.667
Base-Backbone interact. energy: 1.206
local terms energy: -74.471922
where:
bonds (distance) C4'-P energy: -15.163
bonds (distance) P-C4' energy: -16.059
flat angles C4'-P-C4' energy: -19.508
flat angles P-C4'-P energy: -13.351
tors. eta vs tors. theta energy: -10.391
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -213.057765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.057765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.692688 (E_RNA)
where:
Base-Base interactions energy: -147.039
where: short stacking energy: -62.511
Base-Backbone interact. energy: 0.069
local terms energy: -68.723136
where:
bonds (distance) C4'-P energy: -12.538
bonds (distance) P-C4' energy: -16.238
flat angles C4'-P-C4' energy: -14.369
flat angles P-C4'-P energy: -9.075
tors. eta vs tors. theta energy: -16.503
Dist. restrs. and SS energy: 2.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -331.010259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.010259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.037133 (E_RNA)
where:
Base-Base interactions energy: -240.642
where: short stacking energy: -91.456
Base-Backbone interact. energy: -0.616
local terms energy: -89.779199
where:
bonds (distance) C4'-P energy: -12.798
bonds (distance) P-C4' energy: -18.217
flat angles C4'-P-C4' energy: -18.581
flat angles P-C4'-P energy: -14.993
tors. eta vs tors. theta energy: -25.191
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: 344
Temperature: 0.964286
Total energy: -341.171243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.171243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.276523 (E_RNA)
where:
Base-Base interactions energy: -239.516
where: short stacking energy: -96.737
Base-Backbone interact. energy: -0.832
local terms energy: -100.927591
where:
bonds (distance) C4'-P energy: -18.564
bonds (distance) P-C4' energy: -21.803
flat angles C4'-P-C4' energy: -21.165
flat angles P-C4'-P energy: -14.471
tors. eta vs tors. theta energy: -24.925
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: 5
=====================================
Write number: 344
Temperature: 1.028571
Total energy: -314.375445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.375445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.588542 (E_RNA)
where:
Base-Base interactions energy: -224.044
where: short stacking energy: -89.528
Base-Backbone interact. energy: -0.602
local terms energy: -89.943223
where:
bonds (distance) C4'-P energy: -17.356
bonds (distance) P-C4' energy: -23.576
flat angles C4'-P-C4' energy: -13.648
flat angles P-C4'-P energy: -11.709
tors. eta vs tors. theta energy: -23.655
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 344
Temperature: 1.092857
Total energy: -300.102627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.102627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.430057 (E_RNA)
where:
Base-Base interactions energy: -212.677
where: short stacking energy: -80.686
Base-Backbone interact. energy: -1.361
local terms energy: -86.392223
where:
bonds (distance) C4'-P energy: -14.856
bonds (distance) P-C4' energy: -13.378
flat angles C4'-P-C4' energy: -20.757
flat angles P-C4'-P energy: -17.181
tors. eta vs tors. theta energy: -20.220
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: 5, replica: 3
=====================================
Write number: 344
Temperature: 1.157143
Total energy: -302.995721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.995721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.075143 (E_RNA)
where:
Base-Base interactions energy: -215.859
where: short stacking energy: -82.639
Base-Backbone interact. energy: -0.538
local terms energy: -86.677638
where:
bonds (distance) C4'-P energy: -11.282
bonds (distance) P-C4' energy: -20.235
flat angles C4'-P-C4' energy: -15.143
flat angles P-C4'-P energy: -16.416
tors. eta vs tors. theta energy: -23.601
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: 344
Temperature: 1.221429
Total energy: -299.513369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.513369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.682642 (E_RNA)
where:
Base-Base interactions energy: -213.916
where: short stacking energy: -82.599
Base-Backbone interact. energy: -0.534
local terms energy: -85.233043
where:
bonds (distance) C4'-P energy: -12.570
bonds (distance) P-C4' energy: -20.297
flat angles C4'-P-C4' energy: -21.071
flat angles P-C4'-P energy: -10.620
tors. eta vs tors. theta energy: -20.675
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: 7, replica: 4
=====================================
Write number: 344
Temperature: 1.285714
Total energy: -267.080682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.080682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.122108 (E_RNA)
where:
Base-Base interactions energy: -199.008
where: short stacking energy: -78.974
Base-Backbone interact. energy: 0.221
local terms energy: -68.335264
where:
bonds (distance) C4'-P energy: -13.335
bonds (distance) P-C4' energy: -14.413
flat angles C4'-P-C4' energy: -17.337
flat angles P-C4'-P energy: -2.819
tors. eta vs tors. theta energy: -20.431
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: 7
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -203.674121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.674121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.664300 (E_RNA)
where:
Base-Base interactions energy: -136.956
where: short stacking energy: -62.074
Base-Backbone interact. energy: -0.731
local terms energy: -75.977239
where:
bonds (distance) C4'-P energy: -16.996
bonds (distance) P-C4' energy: -16.259
flat angles C4'-P-C4' energy: -17.404
flat angles P-C4'-P energy: -16.788
tors. eta vs tors. theta energy: -8.531
Dist. restrs. and SS energy: 9.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -339.409566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.409566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.615572 (E_RNA)
where:
Base-Base interactions energy: -234.989
where: short stacking energy: -99.489
Base-Backbone interact. energy: -0.739
local terms energy: -103.887664
where:
bonds (distance) C4'-P energy: -15.187
bonds (distance) P-C4' energy: -22.793
flat angles C4'-P-C4' energy: -23.609
flat angles P-C4'-P energy: -16.299
tors. eta vs tors. theta energy: -26.001
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 345
Temperature: 0.964286
Total energy: -315.656893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.656893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.764484 (E_RNA)
where:
Base-Base interactions energy: -218.657
where: short stacking energy: -84.424
Base-Backbone interact. energy: -0.179
local terms energy: -96.928511
where:
bonds (distance) C4'-P energy: -20.412
bonds (distance) P-C4' energy: -17.794
flat angles C4'-P-C4' energy: -21.006
flat angles P-C4'-P energy: -15.980
tors. eta vs tors. theta energy: -21.737
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 345
Temperature: 1.028571
Total energy: -333.284478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.284478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.317315 (E_RNA)
where:
Base-Base interactions energy: -239.686
where: short stacking energy: -96.308
Base-Backbone interact. energy: -0.731
local terms energy: -92.900519
where:
bonds (distance) C4'-P energy: -14.723
bonds (distance) P-C4' energy: -18.304
flat angles C4'-P-C4' energy: -21.317
flat angles P-C4'-P energy: -12.508
tors. eta vs tors. theta energy: -26.049
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: 4, replica: 6
=====================================
Write number: 345
Temperature: 1.092857
Total energy: -304.128891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.128891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.132922 (E_RNA)
where:
Base-Base interactions energy: -212.913
where: short stacking energy: -78.911
Base-Backbone interact. energy: -0.504
local terms energy: -90.715982
where:
bonds (distance) C4'-P energy: -11.423
bonds (distance) P-C4' energy: -19.897
flat angles C4'-P-C4' energy: -20.886
flat angles P-C4'-P energy: -15.421
tors. eta vs tors. theta energy: -23.088
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 345
Temperature: 1.157143
Total energy: -302.419105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.419105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.496544 (E_RNA)
where:
Base-Base interactions energy: -216.488
where: short stacking energy: -80.731
Base-Backbone interact. energy: -0.861
local terms energy: -85.147081
where:
bonds (distance) C4'-P energy: -14.730
bonds (distance) P-C4' energy: -15.989
flat angles C4'-P-C4' energy: -20.303
flat angles P-C4'-P energy: -13.794
tors. eta vs tors. theta energy: -20.331
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: 8
=====================================
Write number: 345
Temperature: 1.221429
Total energy: -308.653900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.653900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.766246 (E_RNA)
where:
Base-Base interactions energy: -213.591
where: short stacking energy: -82.459
Base-Backbone interact. energy: 1.018
local terms energy: -96.193445
where:
bonds (distance) C4'-P energy: -21.152
bonds (distance) P-C4' energy: -17.433
flat angles C4'-P-C4' energy: -18.818
flat angles P-C4'-P energy: -14.585
tors. eta vs tors. theta energy: -24.205
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 345
Temperature: 1.285714
Total energy: -267.314216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.314216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.502516 (E_RNA)
where:
Base-Base interactions energy: -190.960
where: short stacking energy: -75.174
Base-Backbone interact. energy: 0.933
local terms energy: -77.476186
where:
bonds (distance) C4'-P energy: -18.131
bonds (distance) P-C4' energy: -9.899
flat angles C4'-P-C4' energy: -17.554
flat angles P-C4'-P energy: -13.080
tors. eta vs tors. theta energy: -18.813
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: 7
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -190.678569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.678569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.629043 (E_RNA)
where:
Base-Base interactions energy: -137.747
where: short stacking energy: -54.890
Base-Backbone interact. energy: 0.481
local terms energy: -65.362629
where:
bonds (distance) C4'-P energy: -20.812
bonds (distance) P-C4' energy: -10.838
flat angles C4'-P-C4' energy: -19.944
flat angles P-C4'-P energy: -8.050
tors. eta vs tors. theta energy: -5.717
Dist. restrs. and SS energy: 11.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -313.685319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.685319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.753107 (E_RNA)
where:
Base-Base interactions energy: -217.445
where: short stacking energy: -82.934
Base-Backbone interact. energy: -0.627
local terms energy: -95.680469
where:
bonds (distance) C4'-P energy: -21.158
bonds (distance) P-C4' energy: -19.231
flat angles C4'-P-C4' energy: -23.011
flat angles P-C4'-P energy: -14.538
tors. eta vs tors. theta energy: -17.742
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: 2
=====================================
Write number: 346
Temperature: 0.964286
Total energy: -336.366574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.366574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.487968 (E_RNA)
where:
Base-Base interactions energy: -242.285
where: short stacking energy: -99.319
Base-Backbone interact. energy: -1.021
local terms energy: -93.181343
where:
bonds (distance) C4'-P energy: -16.056
bonds (distance) P-C4' energy: -20.523
flat angles C4'-P-C4' energy: -20.762
flat angles P-C4'-P energy: -10.004
tors. eta vs tors. theta energy: -25.836
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: 6
=====================================
Write number: 346
Temperature: 1.028571
Total energy: -299.265079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.265079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.313371 (E_RNA)
where:
Base-Base interactions energy: -216.792
where: short stacking energy: -88.604
Base-Backbone interact. energy: -1.623
local terms energy: -80.898647
where:
bonds (distance) C4'-P energy: -13.676
bonds (distance) P-C4' energy: -15.369
flat angles C4'-P-C4' energy: -20.957
flat angles P-C4'-P energy: -9.409
tors. eta vs tors. theta energy: -21.487
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: 346
Temperature: 1.092857
Total energy: -324.450498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.450498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.493374 (E_RNA)
where:
Base-Base interactions energy: -232.143
where: short stacking energy: -86.625
Base-Backbone interact. energy: -0.826
local terms energy: -91.524027
where:
bonds (distance) C4'-P energy: -16.727
bonds (distance) P-C4' energy: -21.173
flat angles C4'-P-C4' energy: -17.950
flat angles P-C4'-P energy: -10.920
tors. eta vs tors. theta energy: -24.755
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 346
Temperature: 1.157143
Total energy: -301.669870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.669870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.705199 (E_RNA)
where:
Base-Base interactions energy: -212.884
where: short stacking energy: -86.849
Base-Backbone interact. energy: 0.643
local terms energy: -89.463400
where:
bonds (distance) C4'-P energy: -17.321
bonds (distance) P-C4' energy: -17.413
flat angles C4'-P-C4' energy: -18.551
flat angles P-C4'-P energy: -11.293
tors. eta vs tors. theta energy: -24.885
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: 346
Temperature: 1.221429
Total energy: -301.995459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.995459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.029991 (E_RNA)
where:
Base-Base interactions energy: -217.377
where: short stacking energy: -77.404
Base-Backbone interact. energy: 3.121
local terms energy: -87.774448
where:
bonds (distance) C4'-P energy: -20.377
bonds (distance) P-C4' energy: -16.643
flat angles C4'-P-C4' energy: -19.878
flat angles P-C4'-P energy: -7.705
tors. eta vs tors. theta energy: -23.172
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: 346
Temperature: 1.285714
Total energy: -257.041460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.041460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.529615 (E_RNA)
where:
Base-Base interactions energy: -174.997
where: short stacking energy: -65.090
Base-Backbone interact. energy: -1.120
local terms energy: -81.412779
where:
bonds (distance) C4'-P energy: -15.452
bonds (distance) P-C4' energy: -16.557
flat angles C4'-P-C4' energy: -17.832
flat angles P-C4'-P energy: -16.755
tors. eta vs tors. theta energy: -14.817
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -193.464595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.464595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.914984 (E_RNA)
where:
Base-Base interactions energy: -134.397
where: short stacking energy: -54.686
Base-Backbone interact. energy: 0.068
local terms energy: -65.585826
where:
bonds (distance) C4'-P energy: -20.821
bonds (distance) P-C4' energy: -17.664
flat angles C4'-P-C4' energy: -9.852
flat angles P-C4'-P energy: -8.608
tors. eta vs tors. theta energy: -8.642
Dist. restrs. and SS energy: 6.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -323.728445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.728445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.774378 (E_RNA)
where:
Base-Base interactions energy: -227.593
where: short stacking energy: -84.284
Base-Backbone interact. energy: -0.637
local terms energy: -95.543828
where:
bonds (distance) C4'-P energy: -20.573
bonds (distance) P-C4' energy: -20.200
flat angles C4'-P-C4' energy: -15.945
flat angles P-C4'-P energy: -17.463
tors. eta vs tors. theta energy: -21.362
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 347
Temperature: 0.964286
Total energy: -329.126583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.126583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.197461 (E_RNA)
where:
Base-Base interactions energy: -232.084
where: short stacking energy: -90.410
Base-Backbone interact. energy: -0.908
local terms energy: -96.206325
where:
bonds (distance) C4'-P energy: -18.507
bonds (distance) P-C4' energy: -19.540
flat angles C4'-P-C4' energy: -18.574
flat angles P-C4'-P energy: -14.005
tors. eta vs tors. theta energy: -25.580
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 347
Temperature: 1.028571
Total energy: -308.175142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.175142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.184958 (E_RNA)
where:
Base-Base interactions energy: -221.634
where: short stacking energy: -81.215
Base-Backbone interact. energy: -1.274
local terms energy: -85.276601
where:
bonds (distance) C4'-P energy: -13.365
bonds (distance) P-C4' energy: -20.766
flat angles C4'-P-C4' energy: -19.124
flat angles P-C4'-P energy: -14.782
tors. eta vs tors. theta energy: -17.240
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: 3
=====================================
Write number: 347
Temperature: 1.092857
Total energy: -319.841513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.841513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.866237 (E_RNA)
where:
Base-Base interactions energy: -229.995
where: short stacking energy: -95.684
Base-Backbone interact. energy: -0.455
local terms energy: -89.416442
where:
bonds (distance) C4'-P energy: -15.260
bonds (distance) P-C4' energy: -13.842
flat angles C4'-P-C4' energy: -21.888
flat angles P-C4'-P energy: -11.033
tors. eta vs tors. theta energy: -27.393
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 347
Temperature: 1.157143
Total energy: -322.250811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.250811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.396112 (E_RNA)
where:
Base-Base interactions energy: -231.268
where: short stacking energy: -91.620
Base-Backbone interact. energy: -0.941
local terms energy: -90.187578
where:
bonds (distance) C4'-P energy: -18.215
bonds (distance) P-C4' energy: -18.745
flat angles C4'-P-C4' energy: -18.195
flat angles P-C4'-P energy: -11.961
tors. eta vs tors. theta energy: -23.071
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 347
Temperature: 1.221429
Total energy: -304.442166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.442166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.634212 (E_RNA)
where:
Base-Base interactions energy: -222.849
where: short stacking energy: -83.087
Base-Backbone interact. energy: -1.365
local terms energy: -80.420092
where:
bonds (distance) C4'-P energy: -13.264
bonds (distance) P-C4' energy: -17.921
flat angles C4'-P-C4' energy: -18.202
flat angles P-C4'-P energy: -11.301
tors. eta vs tors. theta energy: -19.732
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 347
Temperature: 1.285714
Total energy: -259.283890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.283890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.369050 (E_RNA)
where:
Base-Base interactions energy: -180.469
where: short stacking energy: -67.374
Base-Backbone interact. energy: 0.618
local terms energy: -79.518912
where:
bonds (distance) C4'-P energy: -17.020
bonds (distance) P-C4' energy: -17.661
flat angles C4'-P-C4' energy: -14.456
flat angles P-C4'-P energy: -12.762
tors. eta vs tors. theta energy: -17.621
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: 7
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -191.848364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.848364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.714189 (E_RNA)
where:
Base-Base interactions energy: -135.358
where: short stacking energy: -48.780
Base-Backbone interact. energy: -0.332
local terms energy: -59.025115
where:
bonds (distance) C4'-P energy: -16.988
bonds (distance) P-C4' energy: -14.167
flat angles C4'-P-C4' energy: -17.354
flat angles P-C4'-P energy: -6.909
tors. eta vs tors. theta energy: -3.608
Dist. restrs. and SS energy: 2.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -325.057903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.057903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.127782 (E_RNA)
where:
Base-Base interactions energy: -227.323
where: short stacking energy: -88.915
Base-Backbone interact. energy: -0.385
local terms energy: -97.420075
where:
bonds (distance) C4'-P energy: -20.130
bonds (distance) P-C4' energy: -20.663
flat angles C4'-P-C4' energy: -18.676
flat angles P-C4'-P energy: -14.124
tors. eta vs tors. theta energy: -23.827
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 348
Temperature: 0.964286
Total energy: -314.684754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.684754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.732888 (E_RNA)
where:
Base-Base interactions energy: -220.133
where: short stacking energy: -82.303
Base-Backbone interact. energy: -0.443
local terms energy: -94.156464
where:
bonds (distance) C4'-P energy: -13.916
bonds (distance) P-C4' energy: -21.197
flat angles C4'-P-C4' energy: -23.336
flat angles P-C4'-P energy: -13.139
tors. eta vs tors. theta energy: -22.568
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: 3
=====================================
Write number: 348
Temperature: 1.028571
Total energy: -306.703935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.703935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.814430 (E_RNA)
where:
Base-Base interactions energy: -220.570
where: short stacking energy: -80.820
Base-Backbone interact. energy: -0.208
local terms energy: -86.036069
where:
bonds (distance) C4'-P energy: -20.573
bonds (distance) P-C4' energy: -13.906
flat angles C4'-P-C4' energy: -14.276
flat angles P-C4'-P energy: -17.404
tors. eta vs tors. theta energy: -19.878
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 348
Temperature: 1.092857
Total energy: -304.573385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.573385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.704677 (E_RNA)
where:
Base-Base interactions energy: -213.178
where: short stacking energy: -79.852
Base-Backbone interact. energy: -1.387
local terms energy: -90.139532
where:
bonds (distance) C4'-P energy: -20.830
bonds (distance) P-C4' energy: -19.686
flat angles C4'-P-C4' energy: -17.457
flat angles P-C4'-P energy: -12.131
tors. eta vs tors. theta energy: -20.036
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 348
Temperature: 1.157143
Total energy: -316.250921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.250921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.269237 (E_RNA)
where:
Base-Base interactions energy: -231.863
where: short stacking energy: -86.248
Base-Backbone interact. energy: 0.540
local terms energy: -84.946460
where:
bonds (distance) C4'-P energy: -17.277
bonds (distance) P-C4' energy: -15.487
flat angles C4'-P-C4' energy: -17.998
flat angles P-C4'-P energy: -12.352
tors. eta vs tors. theta energy: -21.833
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 348
Temperature: 1.221429
Total energy: -302.621162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.621162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.014853 (E_RNA)
where:
Base-Base interactions energy: -210.023
where: short stacking energy: -83.785
Base-Backbone interact. energy: -0.348
local terms energy: -92.643791
where:
bonds (distance) C4'-P energy: -17.732
bonds (distance) P-C4' energy: -17.952
flat angles C4'-P-C4' energy: -22.403
flat angles P-C4'-P energy: -10.874
tors. eta vs tors. theta energy: -23.682
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: 7, replica: 4
=====================================
Write number: 348
Temperature: 1.285714
Total energy: -268.438994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.438994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.586362 (E_RNA)
where:
Base-Base interactions energy: -186.968
where: short stacking energy: -70.819
Base-Backbone interact. energy: 1.190
local terms energy: -82.808902
where:
bonds (distance) C4'-P energy: -15.624
bonds (distance) P-C4' energy: -16.932
flat angles C4'-P-C4' energy: -21.841
flat angles P-C4'-P energy: -14.342
tors. eta vs tors. theta energy: -14.068
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: 7
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -177.454919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.454919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.677019 (E_RNA)
where:
Base-Base interactions energy: -123.105
where: short stacking energy: -45.327
Base-Backbone interact. energy: 0.527
local terms energy: -61.098983
where:
bonds (distance) C4'-P energy: -11.275
bonds (distance) P-C4' energy: -19.068
flat angles C4'-P-C4' energy: -12.780
flat angles P-C4'-P energy: -10.979
tors. eta vs tors. theta energy: -6.996
Dist. restrs. and SS energy: 6.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -333.480566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.480566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.480566 (E_RNA)
where:
Base-Base interactions energy: -234.554
where: short stacking energy: -94.190
Base-Backbone interact. energy: 0.134
local terms energy: -99.060550
where:
bonds (distance) C4'-P energy: -14.710
bonds (distance) P-C4' energy: -21.809
flat angles C4'-P-C4' energy: -23.284
flat angles P-C4'-P energy: -14.775
tors. eta vs tors. theta energy: -24.483
Dist. restrs. and SS energy: -0.000 (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: 349
Temperature: 0.964286
Total energy: -320.219193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.219193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.326996 (E_RNA)
where:
Base-Base interactions energy: -229.046
where: short stacking energy: -83.801
Base-Backbone interact. energy: 0.125
local terms energy: -91.405357
where:
bonds (distance) C4'-P energy: -20.270
bonds (distance) P-C4' energy: -20.693
flat angles C4'-P-C4' energy: -16.534
flat angles P-C4'-P energy: -12.645
tors. eta vs tors. theta energy: -21.263
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 349
Temperature: 1.028571
Total energy: -307.031439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.031439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.088483 (E_RNA)
where:
Base-Base interactions energy: -219.534
where: short stacking energy: -82.371
Base-Backbone interact. energy: -0.696
local terms energy: -86.858186
where:
bonds (distance) C4'-P energy: -14.843
bonds (distance) P-C4' energy: -19.684
flat angles C4'-P-C4' energy: -18.846
flat angles P-C4'-P energy: -14.709
tors. eta vs tors. theta energy: -18.776
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 349
Temperature: 1.092857
Total energy: -297.003293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.003293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.177814 (E_RNA)
where:
Base-Base interactions energy: -215.312
where: short stacking energy: -83.546
Base-Backbone interact. energy: -0.362
local terms energy: -81.503933
where:
bonds (distance) C4'-P energy: -18.387
bonds (distance) P-C4' energy: -16.727
flat angles C4'-P-C4' energy: -16.357
flat angles P-C4'-P energy: -12.510
tors. eta vs tors. theta energy: -17.522
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 349
Temperature: 1.157143
Total energy: -293.710360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.710360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.925956 (E_RNA)
where:
Base-Base interactions energy: -206.590
where: short stacking energy: -76.793
Base-Backbone interact. energy: -0.877
local terms energy: -86.459900
where:
bonds (distance) C4'-P energy: -15.595
bonds (distance) P-C4' energy: -20.165
flat angles C4'-P-C4' energy: -19.590
flat angles P-C4'-P energy: -14.215
tors. eta vs tors. theta energy: -16.895
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 349
Temperature: 1.221429
Total energy: -260.617616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.617616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.732226 (E_RNA)
where:
Base-Base interactions energy: -185.095
where: short stacking energy: -66.013
Base-Backbone interact. energy: -0.850
local terms energy: -74.786644
where:
bonds (distance) C4'-P energy: -18.581
bonds (distance) P-C4' energy: -17.980
flat angles C4'-P-C4' energy: -12.637
flat angles P-C4'-P energy: -11.416
tors. eta vs tors. theta energy: -14.173
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: 1
=====================================
Write number: 349
Temperature: 1.285714
Total energy: -295.515289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.515289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.758892 (E_RNA)
where:
Base-Base interactions energy: -221.746
where: short stacking energy: -86.108
Base-Backbone interact. energy: 3.048
local terms energy: -77.061502
where:
bonds (distance) C4'-P energy: -16.776
bonds (distance) P-C4' energy: -19.188
flat angles C4'-P-C4' energy: -15.462
flat angles P-C4'-P energy: -5.360
tors. eta vs tors. theta energy: -20.275
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -182.815488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.815488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.251651 (E_RNA)
where:
Base-Base interactions energy: -129.093
where: short stacking energy: -53.770
Base-Backbone interact. energy: -0.424
local terms energy: -59.734987
where:
bonds (distance) C4'-P energy: -13.800
bonds (distance) P-C4' energy: -15.906
flat angles C4'-P-C4' energy: -13.254
flat angles P-C4'-P energy: -6.526
tors. eta vs tors. theta energy: -10.248
Dist. restrs. and SS energy: 6.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -324.977593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.977593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.356055 (E_RNA)
where:
Base-Base interactions energy: -231.515
where: short stacking energy: -89.757
Base-Backbone interact. energy: 1.136
local terms energy: -94.976795
where:
bonds (distance) C4'-P energy: -20.842
bonds (distance) P-C4' energy: -16.290
flat angles C4'-P-C4' energy: -20.268
flat angles P-C4'-P energy: -17.526
tors. eta vs tors. theta energy: -20.051
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: 2, replica: 2
=====================================
Write number: 350
Temperature: 0.964286
Total energy: -317.623401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.623401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.711652 (E_RNA)
where:
Base-Base interactions energy: -227.255
where: short stacking energy: -87.063
Base-Backbone interact. energy: -0.534
local terms energy: -89.922907
where:
bonds (distance) C4'-P energy: -18.920
bonds (distance) P-C4' energy: -19.761
flat angles C4'-P-C4' energy: -16.661
flat angles P-C4'-P energy: -13.549
tors. eta vs tors. theta energy: -21.031
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: 3, replica: 8
=====================================
Write number: 350
Temperature: 1.028571
Total energy: -322.275435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.275435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.496212 (E_RNA)
where:
Base-Base interactions energy: -235.319
where: short stacking energy: -88.921
Base-Backbone interact. energy: -0.897
local terms energy: -86.280278
where:
bonds (distance) C4'-P energy: -15.936
bonds (distance) P-C4' energy: -17.900
flat angles C4'-P-C4' energy: -18.725
flat angles P-C4'-P energy: -11.559
tors. eta vs tors. theta energy: -22.160
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 350
Temperature: 1.092857
Total energy: -320.304806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.304806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.528695 (E_RNA)
where:
Base-Base interactions energy: -227.690
where: short stacking energy: -86.502
Base-Backbone interact. energy: -0.416
local terms energy: -92.423344
where:
bonds (distance) C4'-P energy: -18.457
bonds (distance) P-C4' energy: -20.957
flat angles C4'-P-C4' energy: -19.148
flat angles P-C4'-P energy: -12.700
tors. eta vs tors. theta energy: -21.162
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 350
Temperature: 1.157143
Total energy: -314.732699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.732699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.733898 (E_RNA)
where:
Base-Base interactions energy: -223.262
where: short stacking energy: -87.340
Base-Backbone interact. energy: -0.358
local terms energy: -91.114572
where:
bonds (distance) C4'-P energy: -16.075
bonds (distance) P-C4' energy: -19.235
flat angles C4'-P-C4' energy: -20.917
flat angles P-C4'-P energy: -10.373
tors. eta vs tors. theta energy: -24.515
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: 350
Temperature: 1.221429
Total energy: -269.624139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.624139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.695634 (E_RNA)
where:
Base-Base interactions energy: -189.748
where: short stacking energy: -71.089
Base-Backbone interact. energy: 0.982
local terms energy: -80.929619
where:
bonds (distance) C4'-P energy: -14.801
bonds (distance) P-C4' energy: -14.384
flat angles C4'-P-C4' energy: -21.210
flat angles P-C4'-P energy: -15.123
tors. eta vs tors. theta energy: -15.412
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: 1
=====================================
Write number: 350
Temperature: 1.285714
Total energy: -279.036139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.036139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.271998 (E_RNA)
where:
Base-Base interactions energy: -212.896
where: short stacking energy: -78.686
Base-Backbone interact. energy: -0.412
local terms energy: -65.964559
where:
bonds (distance) C4'-P energy: -12.346
bonds (distance) P-C4' energy: -17.879
flat angles C4'-P-C4' energy: -15.564
flat angles P-C4'-P energy: -3.305
tors. eta vs tors. theta energy: -16.871
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -154.299831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.299831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.376556 (E_RNA)
where:
Base-Base interactions energy: -103.231
where: short stacking energy: -37.296
Base-Backbone interact. energy: -1.634
local terms energy: -55.511892
where:
bonds (distance) C4'-P energy: -17.633
bonds (distance) P-C4' energy: -18.042
flat angles C4'-P-C4' energy: -16.542
flat angles P-C4'-P energy: -2.875
tors. eta vs tors. theta energy: -0.419
Dist. restrs. and SS energy: 6.077 (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: 3
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -325.529710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.529710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.718362 (E_RNA)
where:
Base-Base interactions energy: -227.720
where: short stacking energy: -83.155
Base-Backbone interact. energy: -1.076
local terms energy: -96.922586
where:
bonds (distance) C4'-P energy: -21.194
bonds (distance) P-C4' energy: -21.879
flat angles C4'-P-C4' energy: -19.619
flat angles P-C4'-P energy: -13.411
tors. eta vs tors. theta energy: -20.819
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: 351
Temperature: 0.964286
Total energy: -327.235308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.235308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.359298 (E_RNA)
where:
Base-Base interactions energy: -232.154
where: short stacking energy: -89.416
Base-Backbone interact. energy: -0.960
local terms energy: -94.244833
where:
bonds (distance) C4'-P energy: -15.951
bonds (distance) P-C4' energy: -21.110
flat angles C4'-P-C4' energy: -21.844
flat angles P-C4'-P energy: -11.275
tors. eta vs tors. theta energy: -24.065
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: 351
Temperature: 1.028571
Total energy: -332.857968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.857968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.917653 (E_RNA)
where:
Base-Base interactions energy: -234.626
where: short stacking energy: -87.868
Base-Backbone interact. energy: 0.085
local terms energy: -98.376562
where:
bonds (distance) C4'-P energy: -21.645
bonds (distance) P-C4' energy: -21.249
flat angles C4'-P-C4' energy: -19.570
flat angles P-C4'-P energy: -13.472
tors. eta vs tors. theta energy: -22.440
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: 6
=====================================
Write number: 351
Temperature: 1.092857
Total energy: -313.573240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.573240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.744902 (E_RNA)
where:
Base-Base interactions energy: -223.836
where: short stacking energy: -90.249
Base-Backbone interact. energy: -0.755
local terms energy: -89.153856
where:
bonds (distance) C4'-P energy: -12.340
bonds (distance) P-C4' energy: -19.882
flat angles C4'-P-C4' energy: -22.749
flat angles P-C4'-P energy: -11.552
tors. eta vs tors. theta energy: -22.632
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: 5
=====================================
Write number: 351
Temperature: 1.157143
Total energy: -305.202425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.202425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.590285 (E_RNA)
where:
Base-Base interactions energy: -220.322
where: short stacking energy: -84.533
Base-Backbone interact. energy: -0.117
local terms energy: -85.151672
where:
bonds (distance) C4'-P energy: -16.470
bonds (distance) P-C4' energy: -18.160
flat angles C4'-P-C4' energy: -13.556
flat angles P-C4'-P energy: -13.087
tors. eta vs tors. theta energy: -23.878
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: 4
=====================================
Write number: 351
Temperature: 1.221429
Total energy: -266.070173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.070173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.099173 (E_RNA)
where:
Base-Base interactions energy: -187.545
where: short stacking energy: -74.760
Base-Backbone interact. energy: 0.290
local terms energy: -78.843905
where:
bonds (distance) C4'-P energy: -18.238
bonds (distance) P-C4' energy: -17.495
flat angles C4'-P-C4' energy: -16.357
flat angles P-C4'-P energy: -12.132
tors. eta vs tors. theta energy: -14.623
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 351
Temperature: 1.285714
Total energy: -279.230641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.230641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.273784 (E_RNA)
where:
Base-Base interactions energy: -209.993
where: short stacking energy: -79.401
Base-Backbone interact. energy: 0.236
local terms energy: -69.516839
where:
bonds (distance) C4'-P energy: -16.515
bonds (distance) P-C4' energy: -12.342
flat angles C4'-P-C4' energy: -19.101
flat angles P-C4'-P energy: -5.844
tors. eta vs tors. theta energy: -15.714
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: 7
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -163.285662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.285662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.685422 (E_RNA)
where:
Base-Base interactions energy: -104.974
where: short stacking energy: -37.853
Base-Backbone interact. energy: -0.590
local terms energy: -62.121403
where:
bonds (distance) C4'-P energy: -19.736
bonds (distance) P-C4' energy: -14.255
flat angles C4'-P-C4' energy: -13.847
flat angles P-C4'-P energy: -8.421
tors. eta vs tors. theta energy: -5.863
Dist. restrs. and SS energy: 4.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -336.598273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.598273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.602331 (E_RNA)
where:
Base-Base interactions energy: -241.569
where: short stacking energy: -89.366
Base-Backbone interact. energy: -0.594
local terms energy: -94.440182
where:
bonds (distance) C4'-P energy: -17.165
bonds (distance) P-C4' energy: -20.573
flat angles C4'-P-C4' energy: -21.299
flat angles P-C4'-P energy: -14.741
tors. eta vs tors. theta energy: -20.663
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 352
Temperature: 0.964286
Total energy: -319.303856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.303856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.707189 (E_RNA)
where:
Base-Base interactions energy: -243.013
where: short stacking energy: -102.940
Base-Backbone interact. energy: -0.192
local terms energy: -76.502711
where:
bonds (distance) C4'-P energy: -12.147
bonds (distance) P-C4' energy: -8.000
flat angles C4'-P-C4' energy: -17.463
flat angles P-C4'-P energy: -15.386
tors. eta vs tors. theta energy: -23.507
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: 3, replica: 8
=====================================
Write number: 352
Temperature: 1.028571
Total energy: -327.688796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.688796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.718728 (E_RNA)
where:
Base-Base interactions energy: -241.232
where: short stacking energy: -97.159
Base-Backbone interact. energy: -0.516
local terms energy: -85.970656
where:
bonds (distance) C4'-P energy: -16.801
bonds (distance) P-C4' energy: -14.463
flat angles C4'-P-C4' energy: -17.931
flat angles P-C4'-P energy: -12.669
tors. eta vs tors. theta energy: -24.107
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 352
Temperature: 1.092857
Total energy: -306.828964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.828964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.884539 (E_RNA)
where:
Base-Base interactions energy: -214.604
where: short stacking energy: -80.693
Base-Backbone interact. energy: -0.026
local terms energy: -92.253630
where:
bonds (distance) C4'-P energy: -19.062
bonds (distance) P-C4' energy: -17.199
flat angles C4'-P-C4' energy: -20.162
flat angles P-C4'-P energy: -12.386
tors. eta vs tors. theta energy: -23.444
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: 5
=====================================
Write number: 352
Temperature: 1.157143
Total energy: -310.618967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.618967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.624634 (E_RNA)
where:
Base-Base interactions energy: -228.901
where: short stacking energy: -85.068
Base-Backbone interact. energy: -0.149
local terms energy: -81.574605
where:
bonds (distance) C4'-P energy: -11.511
bonds (distance) P-C4' energy: -19.837
flat angles C4'-P-C4' energy: -17.401
flat angles P-C4'-P energy: -13.835
tors. eta vs tors. theta energy: -18.990
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: 4
=====================================
Write number: 352
Temperature: 1.221429
Total energy: -272.728933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.728933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.151993 (E_RNA)
where:
Base-Base interactions energy: -192.289
where: short stacking energy: -75.477
Base-Backbone interact. energy: -0.273
local terms energy: -80.590203
where:
bonds (distance) C4'-P energy: -11.346
bonds (distance) P-C4' energy: -18.489
flat angles C4'-P-C4' energy: -20.682
flat angles P-C4'-P energy: -14.512
tors. eta vs tors. theta energy: -15.561
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: 7, replica: 1
=====================================
Write number: 352
Temperature: 1.285714
Total energy: -284.393370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.393370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.454916 (E_RNA)
where:
Base-Base interactions energy: -202.868
where: short stacking energy: -76.020
Base-Backbone interact. energy: -0.156
local terms energy: -81.430978
where:
bonds (distance) C4'-P energy: -16.792
bonds (distance) P-C4' energy: -14.435
flat angles C4'-P-C4' energy: -19.578
flat angles P-C4'-P energy: -12.867
tors. eta vs tors. theta energy: -17.759
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: 8, replica: 7
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -156.198806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.198806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.297270 (E_RNA)
where:
Base-Base interactions energy: -102.440
where: short stacking energy: -43.996
Base-Backbone interact. energy: -0.191
local terms energy: -60.665572
where:
bonds (distance) C4'-P energy: -14.809
bonds (distance) P-C4' energy: -16.201
flat angles C4'-P-C4' energy: -12.815
flat angles P-C4'-P energy: -13.298
tors. eta vs tors. theta energy: -3.542
Dist. restrs. and SS energy: 7.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -331.312202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.312202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.437351 (E_RNA)
where:
Base-Base interactions energy: -240.470
where: short stacking energy: -100.955
Base-Backbone interact. energy: -1.031
local terms energy: -89.936627
where:
bonds (distance) C4'-P energy: -11.787
bonds (distance) P-C4' energy: -20.418
flat angles C4'-P-C4' energy: -21.220
flat angles P-C4'-P energy: -13.927
tors. eta vs tors. theta energy: -22.585
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: 353
Temperature: 0.964286
Total energy: -325.849726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.849726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.171224 (E_RNA)
where:
Base-Base interactions energy: -225.106
where: short stacking energy: -100.472
Base-Backbone interact. energy: -1.188
local terms energy: -99.877236
where:
bonds (distance) C4'-P energy: -18.599
bonds (distance) P-C4' energy: -24.178
flat angles C4'-P-C4' energy: -17.970
flat angles P-C4'-P energy: -13.824
tors. eta vs tors. theta energy: -25.307
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: 3, replica: 8
=====================================
Write number: 353
Temperature: 1.028571
Total energy: -319.914932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.914932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.937387 (E_RNA)
where:
Base-Base interactions energy: -225.940
where: short stacking energy: -90.875
Base-Backbone interact. energy: -0.331
local terms energy: -93.665606
where:
bonds (distance) C4'-P energy: -15.908
bonds (distance) P-C4' energy: -22.126
flat angles C4'-P-C4' energy: -21.858
flat angles P-C4'-P energy: -11.867
tors. eta vs tors. theta energy: -21.907
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: 353
Temperature: 1.092857
Total energy: -310.300804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.300804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.379076 (E_RNA)
where:
Base-Base interactions energy: -222.579
where: short stacking energy: -86.164
Base-Backbone interact. energy: -0.212
local terms energy: -87.587890
where:
bonds (distance) C4'-P energy: -15.769
bonds (distance) P-C4' energy: -22.402
flat angles C4'-P-C4' energy: -17.067
flat angles P-C4'-P energy: -13.873
tors. eta vs tors. theta energy: -18.478
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: 6
=====================================
Write number: 353
Temperature: 1.157143
Total energy: -298.458139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.458139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.549905 (E_RNA)
where:
Base-Base interactions energy: -215.148
where: short stacking energy: -80.284
Base-Backbone interact. energy: -0.229
local terms energy: -83.172902
where:
bonds (distance) C4'-P energy: -16.197
bonds (distance) P-C4' energy: -11.986
flat angles C4'-P-C4' energy: -19.084
flat angles P-C4'-P energy: -13.484
tors. eta vs tors. theta energy: -22.421
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 353
Temperature: 1.221429
Total energy: -274.447684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.447684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.331645 (E_RNA)
where:
Base-Base interactions energy: -195.515
where: short stacking energy: -79.908
Base-Backbone interact. energy: -0.461
local terms energy: -79.356615
where:
bonds (distance) C4'-P energy: -13.897
bonds (distance) P-C4' energy: -15.942
flat angles C4'-P-C4' energy: -17.266
flat angles P-C4'-P energy: -11.886
tors. eta vs tors. theta energy: -20.366
Dist. restrs. and SS energy: 0.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 353
Temperature: 1.285714
Total energy: -255.987775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.987775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.123228 (E_RNA)
where:
Base-Base interactions energy: -175.490
where: short stacking energy: -60.912
Base-Backbone interact. energy: 0.020
local terms energy: -80.653096
where:
bonds (distance) C4'-P energy: -14.387
bonds (distance) P-C4' energy: -21.259
flat angles C4'-P-C4' energy: -16.723
flat angles P-C4'-P energy: -16.220
tors. eta vs tors. theta energy: -12.063
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -194.570367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.570367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.327595 (E_RNA)
where:
Base-Base interactions energy: -134.111
where: short stacking energy: -56.896
Base-Backbone interact. energy: 0.099
local terms energy: -66.315025
where:
bonds (distance) C4'-P energy: -14.711
bonds (distance) P-C4' energy: -19.781
flat angles C4'-P-C4' energy: -14.370
flat angles P-C4'-P energy: -5.596
tors. eta vs tors. theta energy: -11.856
Dist. restrs. and SS energy: 5.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -334.650006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.650006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.693515 (E_RNA)
where:
Base-Base interactions energy: -235.566
where: short stacking energy: -102.359
Base-Backbone interact. energy: -0.194
local terms energy: -98.933808
where:
bonds (distance) C4'-P energy: -18.487
bonds (distance) P-C4' energy: -22.648
flat angles C4'-P-C4' energy: -19.826
flat angles P-C4'-P energy: -13.200
tors. eta vs tors. theta energy: -24.772
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: 354
Temperature: 0.964286
Total energy: -322.957135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.957135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.962231 (E_RNA)
where:
Base-Base interactions energy: -230.978
where: short stacking energy: -92.225
Base-Backbone interact. energy: -0.401
local terms energy: -91.583124
where:
bonds (distance) C4'-P energy: -13.697
bonds (distance) P-C4' energy: -19.632
flat angles C4'-P-C4' energy: -22.324
flat angles P-C4'-P energy: -10.759
tors. eta vs tors. theta energy: -25.172
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 354
Temperature: 1.028571
Total energy: -310.804976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.804976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.811604 (E_RNA)
where:
Base-Base interactions energy: -223.302
where: short stacking energy: -90.673
Base-Backbone interact. energy: -0.361
local terms energy: -87.148427
where:
bonds (distance) C4'-P energy: -14.652
bonds (distance) P-C4' energy: -18.329
flat angles C4'-P-C4' energy: -18.469
flat angles P-C4'-P energy: -13.420
tors. eta vs tors. theta energy: -22.278
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 354
Temperature: 1.092857
Total energy: -326.885342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.885342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.922345 (E_RNA)
where:
Base-Base interactions energy: -237.227
where: short stacking energy: -95.001
Base-Backbone interact. energy: -0.223
local terms energy: -89.472127
where:
bonds (distance) C4'-P energy: -17.244
bonds (distance) P-C4' energy: -18.296
flat angles C4'-P-C4' energy: -15.597
flat angles P-C4'-P energy: -16.838
tors. eta vs tors. theta energy: -21.496
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: 1
=====================================
Write number: 354
Temperature: 1.157143
Total energy: -302.528344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.528344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.873912 (E_RNA)
where:
Base-Base interactions energy: -221.916
where: short stacking energy: -86.734
Base-Backbone interact. energy: -0.435
local terms energy: -80.523299
where:
bonds (distance) C4'-P energy: -12.446
bonds (distance) P-C4' energy: -14.616
flat angles C4'-P-C4' energy: -22.203
flat angles P-C4'-P energy: -10.810
tors. eta vs tors. theta energy: -20.448
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: 6
=====================================
Write number: 354
Temperature: 1.221429
Total energy: -285.398070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.398070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.552562 (E_RNA)
where:
Base-Base interactions energy: -202.543
where: short stacking energy: -70.888
Base-Backbone interact. energy: -0.779
local terms energy: -82.230711
where:
bonds (distance) C4'-P energy: -18.689
bonds (distance) P-C4' energy: -16.537
flat angles C4'-P-C4' energy: -14.159
flat angles P-C4'-P energy: -15.192
tors. eta vs tors. theta energy: -17.654
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: 4
=====================================
Write number: 354
Temperature: 1.285714
Total energy: -259.045647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.045647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.095968 (E_RNA)
where:
Base-Base interactions energy: -176.826
where: short stacking energy: -65.060
Base-Backbone interact. energy: 0.651
local terms energy: -82.921780
where:
bonds (distance) C4'-P energy: -20.697
bonds (distance) P-C4' energy: -21.951
flat angles C4'-P-C4' energy: -16.562
flat angles P-C4'-P energy: -10.554
tors. eta vs tors. theta energy: -13.158
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -196.227811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.227811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.507539 (E_RNA)
where:
Base-Base interactions energy: -134.838
where: short stacking energy: -45.178
Base-Backbone interact. energy: -2.002
local terms energy: -63.667565
where:
bonds (distance) C4'-P energy: -15.566
bonds (distance) P-C4' energy: -14.791
flat angles C4'-P-C4' energy: -14.763
flat angles P-C4'-P energy: -14.485
tors. eta vs tors. theta energy: -4.062
Dist. restrs. and SS energy: 4.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -330.463269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.463269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.478621 (E_RNA)
where:
Base-Base interactions energy: -232.442
where: short stacking energy: -87.781
Base-Backbone interact. energy: -0.653
local terms energy: -97.383516
where:
bonds (distance) C4'-P energy: -19.206
bonds (distance) P-C4' energy: -17.613
flat angles C4'-P-C4' energy: -22.141
flat angles P-C4'-P energy: -14.955
tors. eta vs tors. theta energy: -23.468
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: 355
Temperature: 0.964286
Total energy: -318.575188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.575188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.707136 (E_RNA)
where:
Base-Base interactions energy: -225.234
where: short stacking energy: -93.098
Base-Backbone interact. energy: -0.358
local terms energy: -93.115408
where:
bonds (distance) C4'-P energy: -20.574
bonds (distance) P-C4' energy: -15.970
flat angles C4'-P-C4' energy: -18.783
flat angles P-C4'-P energy: -13.868
tors. eta vs tors. theta energy: -23.920
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: 8
=====================================
Write number: 355
Temperature: 1.028571
Total energy: -321.420444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.420444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.489890 (E_RNA)
where:
Base-Base interactions energy: -233.944
where: short stacking energy: -87.307
Base-Backbone interact. energy: -0.329
local terms energy: -87.216822
where:
bonds (distance) C4'-P energy: -14.285
bonds (distance) P-C4' energy: -20.393
flat angles C4'-P-C4' energy: -18.932
flat angles P-C4'-P energy: -13.637
tors. eta vs tors. theta energy: -19.970
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: 5
=====================================
Write number: 355
Temperature: 1.092857
Total energy: -308.715150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.715150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.883964 (E_RNA)
where:
Base-Base interactions energy: -228.889
where: short stacking energy: -84.816
Base-Backbone interact. energy: 1.924
local terms energy: -81.919183
where:
bonds (distance) C4'-P energy: -15.478
bonds (distance) P-C4' energy: -13.501
flat angles C4'-P-C4' energy: -18.894
flat angles P-C4'-P energy: -12.563
tors. eta vs tors. theta energy: -21.484
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 355
Temperature: 1.157143
Total energy: -304.459073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.459073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.515483 (E_RNA)
where:
Base-Base interactions energy: -224.529
where: short stacking energy: -86.610
Base-Backbone interact. energy: -1.005
local terms energy: -78.981303
where:
bonds (distance) C4'-P energy: -10.851
bonds (distance) P-C4' energy: -12.927
flat angles C4'-P-C4' energy: -16.175
flat angles P-C4'-P energy: -16.394
tors. eta vs tors. theta energy: -22.634
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: 355
Temperature: 1.221429
Total energy: -289.913024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.913024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.959376 (E_RNA)
where:
Base-Base interactions energy: -209.303
where: short stacking energy: -73.095
Base-Backbone interact. energy: -1.057
local terms energy: -79.599636
where:
bonds (distance) C4'-P energy: -17.708
bonds (distance) P-C4' energy: -12.684
flat angles C4'-P-C4' energy: -18.087
flat angles P-C4'-P energy: -14.086
tors. eta vs tors. theta energy: -17.035
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: 4
=====================================
Write number: 355
Temperature: 1.285714
Total energy: -233.858154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.858154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.959795 (E_RNA)
where:
Base-Base interactions energy: -167.213
where: short stacking energy: -60.584
Base-Backbone interact. energy: 0.556
local terms energy: -67.302751
where:
bonds (distance) C4'-P energy: -14.342
bonds (distance) P-C4' energy: -11.609
flat angles C4'-P-C4' energy: -16.396
flat angles P-C4'-P energy: -11.279
tors. eta vs tors. theta energy: -13.676
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: 7
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -186.961032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.961032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.131992 (E_RNA)
where:
Base-Base interactions energy: -127.721
where: short stacking energy: -53.075
Base-Backbone interact. energy: 0.418
local terms energy: -71.828224
where:
bonds (distance) C4'-P energy: -14.263
bonds (distance) P-C4' energy: -16.098
flat angles C4'-P-C4' energy: -18.283
flat angles P-C4'-P energy: -11.183
tors. eta vs tors. theta energy: -12.000
Dist. restrs. and SS energy: 12.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -319.975967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.975967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.031553 (E_RNA)
where:
Base-Base interactions energy: -229.710
where: short stacking energy: -85.282
Base-Backbone interact. energy: 0.191
local terms energy: -90.513409
where:
bonds (distance) C4'-P energy: -16.610
bonds (distance) P-C4' energy: -21.031
flat angles C4'-P-C4' energy: -16.483
flat angles P-C4'-P energy: -17.719
tors. eta vs tors. theta energy: -18.670
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: 2
=====================================
Write number: 356
Temperature: 0.964286
Total energy: -323.900375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.900375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.964674 (E_RNA)
where:
Base-Base interactions energy: -229.187
where: short stacking energy: -92.436
Base-Backbone interact. energy: -1.078
local terms energy: -93.699687
where:
bonds (distance) C4'-P energy: -16.759
bonds (distance) P-C4' energy: -19.172
flat angles C4'-P-C4' energy: -19.330
flat angles P-C4'-P energy: -14.549
tors. eta vs tors. theta energy: -23.890
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: 8
=====================================
Write number: 356
Temperature: 1.028571
Total energy: -319.261481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.261481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.536482 (E_RNA)
where:
Base-Base interactions energy: -236.147
where: short stacking energy: -93.913
Base-Backbone interact. energy: 1.304
local terms energy: -84.694093
where:
bonds (distance) C4'-P energy: -16.755
bonds (distance) P-C4' energy: -14.430
flat angles C4'-P-C4' energy: -19.387
flat angles P-C4'-P energy: -12.093
tors. eta vs tors. theta energy: -22.029
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 356
Temperature: 1.092857
Total energy: -321.088509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.088509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.161302 (E_RNA)
where:
Base-Base interactions energy: -236.262
where: short stacking energy: -97.459
Base-Backbone interact. energy: -0.727
local terms energy: -84.172030
where:
bonds (distance) C4'-P energy: -13.378
bonds (distance) P-C4' energy: -19.679
flat angles C4'-P-C4' energy: -18.855
flat angles P-C4'-P energy: -14.014
tors. eta vs tors. theta energy: -18.247
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 356
Temperature: 1.157143
Total energy: -299.200293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.200293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.361488 (E_RNA)
where:
Base-Base interactions energy: -209.560
where: short stacking energy: -80.106
Base-Backbone interact. energy: -0.162
local terms energy: -89.639551
where:
bonds (distance) C4'-P energy: -18.428
bonds (distance) P-C4' energy: -19.219
flat angles C4'-P-C4' energy: -16.260
flat angles P-C4'-P energy: -12.410
tors. eta vs tors. theta energy: -23.322
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 356
Temperature: 1.221429
Total energy: -292.767312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.767312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.234641 (E_RNA)
where:
Base-Base interactions energy: -213.599
where: short stacking energy: -84.403
Base-Backbone interact. energy: -0.392
local terms energy: -79.243287
where:
bonds (distance) C4'-P energy: -13.849
bonds (distance) P-C4' energy: -17.526
flat angles C4'-P-C4' energy: -12.546
flat angles P-C4'-P energy: -11.476
tors. eta vs tors. theta energy: -23.846
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 356
Temperature: 1.285714
Total energy: -243.723636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.723636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.732060 (E_RNA)
where:
Base-Base interactions energy: -175.015
where: short stacking energy: -62.639
Base-Backbone interact. energy: 0.094
local terms energy: -68.811064
where:
bonds (distance) C4'-P energy: -15.304
bonds (distance) P-C4' energy: -14.921
flat angles C4'-P-C4' energy: -20.082
flat angles P-C4'-P energy: -4.648
tors. eta vs tors. theta energy: -13.856
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -209.931324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.931324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.859722 (E_RNA)
where:
Base-Base interactions energy: -147.956
where: short stacking energy: -61.025
Base-Backbone interact. energy: 3.423
local terms energy: -69.326592
where:
bonds (distance) C4'-P energy: -14.983
bonds (distance) P-C4' energy: -10.909
flat angles C4'-P-C4' energy: -19.649
flat angles P-C4'-P energy: -12.388
tors. eta vs tors. theta energy: -11.398
Dist. restrs. and SS energy: 3.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -326.365595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.365595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.453113 (E_RNA)
where:
Base-Base interactions energy: -234.087
where: short stacking energy: -84.460
Base-Backbone interact. energy: -0.447
local terms energy: -91.919103
where:
bonds (distance) C4'-P energy: -15.936
bonds (distance) P-C4' energy: -20.469
flat angles C4'-P-C4' energy: -19.732
flat angles P-C4'-P energy: -11.491
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: 2, replica: 8
=====================================
Write number: 357
Temperature: 0.964286
Total energy: -328.699238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.699238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.842380 (E_RNA)
where:
Base-Base interactions energy: -238.645
where: short stacking energy: -93.991
Base-Backbone interact. energy: -0.920
local terms energy: -89.277079
where:
bonds (distance) C4'-P energy: -17.952
bonds (distance) P-C4' energy: -19.413
flat angles C4'-P-C4' energy: -17.977
flat angles P-C4'-P energy: -12.891
tors. eta vs tors. theta energy: -21.044
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 357
Temperature: 1.028571
Total energy: -314.215148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.215148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.267943 (E_RNA)
where:
Base-Base interactions energy: -232.964
where: short stacking energy: -90.301
Base-Backbone interact. energy: -0.517
local terms energy: -80.787448
where:
bonds (distance) C4'-P energy: -13.424
bonds (distance) P-C4' energy: -13.066
flat angles C4'-P-C4' energy: -18.893
flat angles P-C4'-P energy: -10.923
tors. eta vs tors. theta energy: -24.483
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: 6
=====================================
Write number: 357
Temperature: 1.092857
Total energy: -316.429385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.429385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.500575 (E_RNA)
where:
Base-Base interactions energy: -216.279
where: short stacking energy: -82.402
Base-Backbone interact. energy: 1.396
local terms energy: -101.618084
where:
bonds (distance) C4'-P energy: -21.682
bonds (distance) P-C4' energy: -20.829
flat angles C4'-P-C4' energy: -23.012
flat angles P-C4'-P energy: -14.952
tors. eta vs tors. theta energy: -21.143
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: 5
=====================================
Write number: 357
Temperature: 1.157143
Total energy: -313.033496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.033496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.091019 (E_RNA)
where:
Base-Base interactions energy: -229.433
where: short stacking energy: -88.798
Base-Backbone interact. energy: 0.157
local terms energy: -83.814722
where:
bonds (distance) C4'-P energy: -18.544
bonds (distance) P-C4' energy: -15.352
flat angles C4'-P-C4' energy: -14.835
flat angles P-C4'-P energy: -10.618
tors. eta vs tors. theta energy: -24.466
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 357
Temperature: 1.221429
Total energy: -306.680327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.680327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.722518 (E_RNA)
where:
Base-Base interactions energy: -229.573
where: short stacking energy: -87.138
Base-Backbone interact. energy: 0.879
local terms energy: -78.029309
where:
bonds (distance) C4'-P energy: -13.669
bonds (distance) P-C4' energy: -10.873
flat angles C4'-P-C4' energy: -16.367
flat angles P-C4'-P energy: -10.769
tors. eta vs tors. theta energy: -26.352
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: 4
=====================================
Write number: 357
Temperature: 1.285714
Total energy: -266.631134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.631134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.826160 (E_RNA)
where:
Base-Base interactions energy: -195.779
where: short stacking energy: -72.224
Base-Backbone interact. energy: -0.794
local terms energy: -70.253673
where:
bonds (distance) C4'-P energy: -14.914
bonds (distance) P-C4' energy: -12.223
flat angles C4'-P-C4' energy: -17.512
flat angles P-C4'-P energy: -9.319
tors. eta vs tors. theta energy: -16.285
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: 7
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -213.286611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.286611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.128680 (E_RNA)
where:
Base-Base interactions energy: -144.737
where: short stacking energy: -53.332
Base-Backbone interact. energy: -0.080
local terms energy: -71.311684
where:
bonds (distance) C4'-P energy: -17.356
bonds (distance) P-C4' energy: -11.716
flat angles C4'-P-C4' energy: -19.984
flat angles P-C4'-P energy: -10.004
tors. eta vs tors. theta energy: -12.252
Dist. restrs. and SS energy: 2.842 (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: 8
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -333.047569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.047569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.096219 (E_RNA)
where:
Base-Base interactions energy: -246.621
where: short stacking energy: -90.939
Base-Backbone interact. energy: -0.355
local terms energy: -86.120662
where:
bonds (distance) C4'-P energy: -18.535
bonds (distance) P-C4' energy: -19.668
flat angles C4'-P-C4' energy: -16.001
flat angles P-C4'-P energy: -11.026
tors. eta vs tors. theta energy: -20.890
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: 3
=====================================
Write number: 358
Temperature: 0.964286
Total energy: -330.360926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.360926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.387514 (E_RNA)
where:
Base-Base interactions energy: -233.566
where: short stacking energy: -89.197
Base-Backbone interact. energy: -0.444
local terms energy: -96.377431
where:
bonds (distance) C4'-P energy: -21.542
bonds (distance) P-C4' energy: -19.882
flat angles C4'-P-C4' energy: -18.429
flat angles P-C4'-P energy: -12.646
tors. eta vs tors. theta energy: -23.878
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: 2
=====================================
Write number: 358
Temperature: 1.028571
Total energy: -321.281644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.281644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.352658 (E_RNA)
where:
Base-Base interactions energy: -231.274
where: short stacking energy: -85.811
Base-Backbone interact. energy: -0.293
local terms energy: -89.785488
where:
bonds (distance) C4'-P energy: -16.497
bonds (distance) P-C4' energy: -18.908
flat angles C4'-P-C4' energy: -20.934
flat angles P-C4'-P energy: -11.998
tors. eta vs tors. theta energy: -21.448
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 358
Temperature: 1.092857
Total energy: -303.514096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.514096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.600250 (E_RNA)
where:
Base-Base interactions energy: -222.349
where: short stacking energy: -83.537
Base-Backbone interact. energy: -0.592
local terms energy: -80.659473
where:
bonds (distance) C4'-P energy: -15.073
bonds (distance) P-C4' energy: -20.659
flat angles C4'-P-C4' energy: -12.749
flat angles P-C4'-P energy: -13.217
tors. eta vs tors. theta energy: -18.961
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: 358
Temperature: 1.157143
Total energy: -311.417563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.417563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.462264 (E_RNA)
where:
Base-Base interactions energy: -220.882
where: short stacking energy: -87.687
Base-Backbone interact. energy: -0.310
local terms energy: -90.270812
where:
bonds (distance) C4'-P energy: -16.772
bonds (distance) P-C4' energy: -16.260
flat angles C4'-P-C4' energy: -15.039
flat angles P-C4'-P energy: -14.529
tors. eta vs tors. theta energy: -27.672
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: 358
Temperature: 1.221429
Total energy: -309.651671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.651671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.799897 (E_RNA)
where:
Base-Base interactions energy: -228.100
where: short stacking energy: -89.152
Base-Backbone interact. energy: -0.268
local terms energy: -81.432110
where:
bonds (distance) C4'-P energy: -15.945
bonds (distance) P-C4' energy: -15.933
flat angles C4'-P-C4' energy: -18.597
flat angles P-C4'-P energy: -5.609
tors. eta vs tors. theta energy: -25.348
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 358
Temperature: 1.285714
Total energy: -206.615583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.615583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.198724 (E_RNA)
where:
Base-Base interactions energy: -131.696
where: short stacking energy: -57.539
Base-Backbone interact. energy: -0.371
local terms energy: -78.131916
where:
bonds (distance) C4'-P energy: -18.585
bonds (distance) P-C4' energy: -17.664
flat angles C4'-P-C4' energy: -18.767
flat angles P-C4'-P energy: -10.335
tors. eta vs tors. theta energy: -12.781
Dist. restrs. and SS energy: 3.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -260.393170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.393170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.169797 (E_RNA)
where:
Base-Base interactions energy: -189.962
where: short stacking energy: -79.079
Base-Backbone interact. energy: -0.216
local terms energy: -70.992222
where:
bonds (distance) C4'-P energy: -17.626
bonds (distance) P-C4' energy: -15.991
flat angles C4'-P-C4' energy: -14.666
flat angles P-C4'-P energy: -4.794
tors. eta vs tors. theta energy: -17.916
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -352.379922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.379922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.379922 (E_RNA)
where:
Base-Base interactions energy: -255.977
where: short stacking energy: -102.136
Base-Backbone interact. energy: 0.105
local terms energy: -96.507936
where:
bonds (distance) C4'-P energy: -19.675
bonds (distance) P-C4' energy: -16.290
flat angles C4'-P-C4' energy: -22.146
flat angles P-C4'-P energy: -13.015
tors. eta vs tors. theta energy: -25.382
Dist. restrs. and SS energy: 0.000 (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: 359
Temperature: 0.964286
Total energy: -323.783946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.783946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.810764 (E_RNA)
where:
Base-Base interactions energy: -238.348
where: short stacking energy: -92.962
Base-Backbone interact. energy: -0.237
local terms energy: -85.225364
where:
bonds (distance) C4'-P energy: -17.040
bonds (distance) P-C4' energy: -16.568
flat angles C4'-P-C4' energy: -15.653
flat angles P-C4'-P energy: -11.507
tors. eta vs tors. theta energy: -24.457
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: 359
Temperature: 1.028571
Total energy: -328.555137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.555137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.831667 (E_RNA)
where:
Base-Base interactions energy: -241.894
where: short stacking energy: -96.817
Base-Backbone interact. energy: 0.051
local terms energy: -86.988298
where:
bonds (distance) C4'-P energy: -13.648
bonds (distance) P-C4' energy: -18.766
flat angles C4'-P-C4' energy: -19.195
flat angles P-C4'-P energy: -11.239
tors. eta vs tors. theta energy: -24.141
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: 1
=====================================
Write number: 359
Temperature: 1.092857
Total energy: -300.790820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.790820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.005283 (E_RNA)
where:
Base-Base interactions energy: -220.371
where: short stacking energy: -86.530
Base-Backbone interact. energy: -0.206
local terms energy: -80.428691
where:
bonds (distance) C4'-P energy: -17.945
bonds (distance) P-C4' energy: -17.349
flat angles C4'-P-C4' energy: -13.050
flat angles P-C4'-P energy: -12.013
tors. eta vs tors. theta energy: -20.071
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 359
Temperature: 1.157143
Total energy: -305.581833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.581833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.615193 (E_RNA)
where:
Base-Base interactions energy: -223.881
where: short stacking energy: -92.099
Base-Backbone interact. energy: -0.593
local terms energy: -81.141119
where:
bonds (distance) C4'-P energy: -10.488
bonds (distance) P-C4' energy: -20.912
flat angles C4'-P-C4' energy: -20.301
flat angles P-C4'-P energy: -7.640
tors. eta vs tors. theta energy: -21.800
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 359
Temperature: 1.221429
Total energy: -308.289519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.289519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.413249 (E_RNA)
where:
Base-Base interactions energy: -225.823
where: short stacking energy: -88.709
Base-Backbone interact. energy: -0.227
local terms energy: -82.363607
where:
bonds (distance) C4'-P energy: -15.651
bonds (distance) P-C4' energy: -15.511
flat angles C4'-P-C4' energy: -19.301
flat angles P-C4'-P energy: -6.840
tors. eta vs tors. theta energy: -25.060
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: 7
=====================================
Write number: 359
Temperature: 1.285714
Total energy: -223.748038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.748038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.725495 (E_RNA)
where:
Base-Base interactions energy: -144.109
where: short stacking energy: -54.904
Base-Backbone interact. energy: -0.258
local terms energy: -82.358730
where:
bonds (distance) C4'-P energy: -16.900
bonds (distance) P-C4' energy: -19.854
flat angles C4'-P-C4' energy: -17.108
flat angles P-C4'-P energy: -15.074
tors. eta vs tors. theta energy: -13.423
Dist. restrs. and SS energy: 2.977 (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: 359
Temperature: 1.350000
Total energy: -243.985912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.985912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.186638 (E_RNA)
where:
Base-Base interactions energy: -171.572
where: short stacking energy: -59.642
Base-Backbone interact. energy: -0.689
local terms energy: -71.925708
where:
bonds (distance) C4'-P energy: -19.133
bonds (distance) P-C4' energy: -14.736
flat angles C4'-P-C4' energy: -21.699
flat angles P-C4'-P energy: -6.654
tors. eta vs tors. theta energy: -9.704
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -346.993705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.993705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.278472 (E_RNA)
where:
Base-Base interactions energy: -251.506
where: short stacking energy: -98.049
Base-Backbone interact. energy: -0.300
local terms energy: -95.472187
where:
bonds (distance) C4'-P energy: -18.631
bonds (distance) P-C4' energy: -20.164
flat angles C4'-P-C4' energy: -18.767
flat angles P-C4'-P energy: -14.778
tors. eta vs tors. theta energy: -23.132
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: 2, replica: 2
=====================================
Write number: 360
Temperature: 0.964286
Total energy: -327.271288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.271288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.431391 (E_RNA)
where:
Base-Base interactions energy: -245.619
where: short stacking energy: -96.904
Base-Backbone interact. energy: -0.246
local terms energy: -81.566389
where:
bonds (distance) C4'-P energy: -21.579
bonds (distance) P-C4' energy: -19.311
flat angles C4'-P-C4' energy: -13.649
flat angles P-C4'-P energy: -5.338
tors. eta vs tors. theta energy: -21.689
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: 360
Temperature: 1.028571
Total energy: -322.936700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.936700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.360739 (E_RNA)
where:
Base-Base interactions energy: -227.652
where: short stacking energy: -94.175
Base-Backbone interact. energy: -0.425
local terms energy: -95.284541
where:
bonds (distance) C4'-P energy: -18.561
bonds (distance) P-C4' energy: -21.114
flat angles C4'-P-C4' energy: -20.445
flat angles P-C4'-P energy: -11.819
tors. eta vs tors. theta energy: -23.345
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 360
Temperature: 1.092857
Total energy: -304.026658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.026658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.094894 (E_RNA)
where:
Base-Base interactions energy: -213.903
where: short stacking energy: -82.329
Base-Backbone interact. energy: -0.458
local terms energy: -89.734632
where:
bonds (distance) C4'-P energy: -19.160
bonds (distance) P-C4' energy: -22.104
flat angles C4'-P-C4' energy: -18.113
flat angles P-C4'-P energy: -13.545
tors. eta vs tors. theta energy: -16.813
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: 5
=====================================
Write number: 360
Temperature: 1.157143
Total energy: -280.672207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.672207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.060338 (E_RNA)
where:
Base-Base interactions energy: -199.554
where: short stacking energy: -78.746
Base-Backbone interact. energy: -1.466
local terms energy: -80.039599
where:
bonds (distance) C4'-P energy: -18.052
bonds (distance) P-C4' energy: -14.396
flat angles C4'-P-C4' energy: -13.857
flat angles P-C4'-P energy: -12.636
tors. eta vs tors. theta energy: -21.098
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: 360
Temperature: 1.221429
Total energy: -287.896564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.896564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.103138 (E_RNA)
where:
Base-Base interactions energy: -203.517
where: short stacking energy: -76.453
Base-Backbone interact. energy: -0.182
local terms energy: -84.404494
where:
bonds (distance) C4'-P energy: -16.258
bonds (distance) P-C4' energy: -15.035
flat angles C4'-P-C4' energy: -20.893
flat angles P-C4'-P energy: -13.270
tors. eta vs tors. theta energy: -18.948
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 360
Temperature: 1.285714
Total energy: -267.732177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.732177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.009304 (E_RNA)
where:
Base-Base interactions energy: -186.245
where: short stacking energy: -74.714
Base-Backbone interact. energy: -0.752
local terms energy: -81.012650
where:
bonds (distance) C4'-P energy: -18.351
bonds (distance) P-C4' energy: -18.618
flat angles C4'-P-C4' energy: -18.042
flat angles P-C4'-P energy: -7.761
tors. eta vs tors. theta energy: -18.241
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: 8, replica: 7
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -217.499674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.499674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.876535 (E_RNA)
where:
Base-Base interactions energy: -152.378
where: short stacking energy: -60.264
Base-Backbone interact. energy: -0.672
local terms energy: -65.826856
where:
bonds (distance) C4'-P energy: -17.561
bonds (distance) P-C4' energy: -15.750
flat angles C4'-P-C4' energy: -15.568
flat angles P-C4'-P energy: -4.243
tors. eta vs tors. theta energy: -12.705
Dist. restrs. and SS energy: 1.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -349.467696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.467696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.540522 (E_RNA)
where:
Base-Base interactions energy: -253.287
where: short stacking energy: -96.975
Base-Backbone interact. energy: -0.213
local terms energy: -96.041054
where:
bonds (distance) C4'-P energy: -19.041
bonds (distance) P-C4' energy: -19.285
flat angles C4'-P-C4' energy: -21.273
flat angles P-C4'-P energy: -13.751
tors. eta vs tors. theta energy: -22.691
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: 2
=====================================
Write number: 361
Temperature: 0.964286
Total energy: -321.268938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.268938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.359832 (E_RNA)
where:
Base-Base interactions energy: -240.906
where: short stacking energy: -87.887
Base-Backbone interact. energy: -0.291
local terms energy: -80.163060
where:
bonds (distance) C4'-P energy: -16.583
bonds (distance) P-C4' energy: -15.702
flat angles C4'-P-C4' energy: -17.061
flat angles P-C4'-P energy: -10.119
tors. eta vs tors. theta energy: -20.698
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 361
Temperature: 1.028571
Total energy: -324.179893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.179893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.329102 (E_RNA)
where:
Base-Base interactions energy: -232.642
where: short stacking energy: -87.496
Base-Backbone interact. energy: -1.591
local terms energy: -90.096007
where:
bonds (distance) C4'-P energy: -16.427
bonds (distance) P-C4' energy: -20.922
flat angles C4'-P-C4' energy: -18.455
flat angles P-C4'-P energy: -10.576
tors. eta vs tors. theta energy: -23.716
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: 1
=====================================
Write number: 361
Temperature: 1.092857
Total energy: -316.777414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.777414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.976615 (E_RNA)
where:
Base-Base interactions energy: -230.825
where: short stacking energy: -90.077
Base-Backbone interact. energy: -0.375
local terms energy: -85.776970
where:
bonds (distance) C4'-P energy: -16.722
bonds (distance) P-C4' energy: -17.220
flat angles C4'-P-C4' energy: -17.146
flat angles P-C4'-P energy: -13.755
tors. eta vs tors. theta energy: -20.933
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: 5
=====================================
Write number: 361
Temperature: 1.157143
Total energy: -293.160995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.160995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.223822 (E_RNA)
where:
Base-Base interactions energy: -216.529
where: short stacking energy: -78.250
Base-Backbone interact. energy: -0.472
local terms energy: -76.222801
where:
bonds (distance) C4'-P energy: -15.451
bonds (distance) P-C4' energy: -18.339
flat angles C4'-P-C4' energy: -19.776
flat angles P-C4'-P energy: -6.096
tors. eta vs tors. theta energy: -16.561
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: 6
=====================================
Write number: 361
Temperature: 1.221429
Total energy: -300.674747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.674747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.807496 (E_RNA)
where:
Base-Base interactions energy: -216.980
where: short stacking energy: -83.987
Base-Backbone interact. energy: -0.359
local terms energy: -83.468153
where:
bonds (distance) C4'-P energy: -19.149
bonds (distance) P-C4' energy: -15.022
flat angles C4'-P-C4' energy: -18.197
flat angles P-C4'-P energy: -11.353
tors. eta vs tors. theta energy: -19.747
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: 4
=====================================
Write number: 361
Temperature: 1.285714
Total energy: -275.183960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.183960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.322471 (E_RNA)
where:
Base-Base interactions energy: -197.606
where: short stacking energy: -68.040
Base-Backbone interact. energy: -0.071
local terms energy: -77.646159
where:
bonds (distance) C4'-P energy: -12.820
bonds (distance) P-C4' energy: -16.577
flat angles C4'-P-C4' energy: -17.185
flat angles P-C4'-P energy: -15.326
tors. eta vs tors. theta energy: -15.738
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -213.763294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.763294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.154502 (E_RNA)
where:
Base-Base interactions energy: -163.976
where: short stacking energy: -62.261
Base-Backbone interact. energy: 0.958
local terms energy: -51.136772
where:
bonds (distance) C4'-P energy: -13.475
bonds (distance) P-C4' energy: -14.965
flat angles C4'-P-C4' energy: -9.654
flat angles P-C4'-P energy: -1.453
tors. eta vs tors. theta energy: -11.590
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: 8
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -347.468708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.468708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.468708 (E_RNA)
where:
Base-Base interactions energy: -255.303
where: short stacking energy: -95.864
Base-Backbone interact. energy: -0.455
local terms energy: -91.710848
where:
bonds (distance) C4'-P energy: -20.313
bonds (distance) P-C4' energy: -17.222
flat angles C4'-P-C4' energy: -17.533
flat angles P-C4'-P energy: -14.475
tors. eta vs tors. theta energy: -22.168
Dist. restrs. and SS energy: 0.000 (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: 362
Temperature: 0.964286
Total energy: -318.549170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.549170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.641994 (E_RNA)
where:
Base-Base interactions energy: -226.021
where: short stacking energy: -91.529
Base-Backbone interact. energy: -0.229
local terms energy: -92.392425
where:
bonds (distance) C4'-P energy: -14.227
bonds (distance) P-C4' energy: -22.869
flat angles C4'-P-C4' energy: -16.897
flat angles P-C4'-P energy: -16.279
tors. eta vs tors. theta energy: -22.120
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 362
Temperature: 1.028571
Total energy: -320.885245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.885245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.953325 (E_RNA)
where:
Base-Base interactions energy: -236.076
where: short stacking energy: -90.186
Base-Backbone interact. energy: -0.246
local terms energy: -84.631660
where:
bonds (distance) C4'-P energy: -13.758
bonds (distance) P-C4' energy: -15.867
flat angles C4'-P-C4' energy: -16.952
flat angles P-C4'-P energy: -14.692
tors. eta vs tors. theta energy: -23.364
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: 362
Temperature: 1.092857
Total energy: -316.744432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.744432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.745416 (E_RNA)
where:
Base-Base interactions energy: -217.801
where: short stacking energy: -87.005
Base-Backbone interact. energy: -1.011
local terms energy: -97.933352
where:
bonds (distance) C4'-P energy: -19.700
bonds (distance) P-C4' energy: -18.858
flat angles C4'-P-C4' energy: -22.628
flat angles P-C4'-P energy: -11.650
tors. eta vs tors. theta energy: -25.098
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: 5
=====================================
Write number: 362
Temperature: 1.157143
Total energy: -309.584019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.584019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.665721 (E_RNA)
where:
Base-Base interactions energy: -223.584
where: short stacking energy: -86.058
Base-Backbone interact. energy: -0.663
local terms energy: -85.418946
where:
bonds (distance) C4'-P energy: -18.942
bonds (distance) P-C4' energy: -16.658
flat angles C4'-P-C4' energy: -14.358
flat angles P-C4'-P energy: -11.187
tors. eta vs tors. theta energy: -24.275
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: 362
Temperature: 1.221429
Total energy: -313.544264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.544264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.726037 (E_RNA)
where:
Base-Base interactions energy: -224.908
where: short stacking energy: -88.750
Base-Backbone interact. energy: -0.159
local terms energy: -88.659221
where:
bonds (distance) C4'-P energy: -14.143
bonds (distance) P-C4' energy: -16.686
flat angles C4'-P-C4' energy: -19.912
flat angles P-C4'-P energy: -14.721
tors. eta vs tors. theta energy: -23.197
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: 362
Temperature: 1.285714
Total energy: -257.204125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.204125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.204125 (E_RNA)
where:
Base-Base interactions energy: -187.125
where: short stacking energy: -69.164
Base-Backbone interact. energy: -1.353
local terms energy: -68.726239
where:
bonds (distance) C4'-P energy: -14.122
bonds (distance) P-C4' energy: -11.148
flat angles C4'-P-C4' energy: -17.000
flat angles P-C4'-P energy: -13.369
tors. eta vs tors. theta energy: -13.088
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -226.008150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.008150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.507757 (E_RNA)
where:
Base-Base interactions energy: -158.129
where: short stacking energy: -60.965
Base-Backbone interact. energy: -0.679
local terms energy: -71.699998
where:
bonds (distance) C4'-P energy: -17.229
bonds (distance) P-C4' energy: -16.020
flat angles C4'-P-C4' energy: -13.912
flat angles P-C4'-P energy: -6.267
tors. eta vs tors. theta energy: -18.272
Dist. restrs. and SS energy: 4.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -342.157679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.157679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.399780 (E_RNA)
where:
Base-Base interactions energy: -241.291
where: short stacking energy: -90.602
Base-Backbone interact. energy: -0.434
local terms energy: -100.674771
where:
bonds (distance) C4'-P energy: -22.340
bonds (distance) P-C4' energy: -20.552
flat angles C4'-P-C4' energy: -19.009
flat angles P-C4'-P energy: -16.651
tors. eta vs tors. theta energy: -22.123
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: 1
=====================================
Write number: 363
Temperature: 0.964286
Total energy: -332.479593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.479593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.740392 (E_RNA)
where:
Base-Base interactions energy: -239.527
where: short stacking energy: -92.423
Base-Backbone interact. energy: -0.165
local terms energy: -93.048605
where:
bonds (distance) C4'-P energy: -15.572
bonds (distance) P-C4' energy: -22.057
flat angles C4'-P-C4' energy: -20.627
flat angles P-C4'-P energy: -14.468
tors. eta vs tors. theta energy: -20.325
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: 3, replica: 2
=====================================
Write number: 363
Temperature: 1.028571
Total energy: -304.670930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.670930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.860998 (E_RNA)
where:
Base-Base interactions energy: -215.195
where: short stacking energy: -87.218
Base-Backbone interact. energy: 2.367
local terms energy: -92.032637
where:
bonds (distance) C4'-P energy: -13.610
bonds (distance) P-C4' energy: -19.066
flat angles C4'-P-C4' energy: -22.827
flat angles P-C4'-P energy: -15.580
tors. eta vs tors. theta energy: -20.950
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: 5
=====================================
Write number: 363
Temperature: 1.092857
Total energy: -327.073071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.073071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.133151 (E_RNA)
where:
Base-Base interactions energy: -229.496
where: short stacking energy: -94.305
Base-Backbone interact. energy: -0.722
local terms energy: -96.915011
where:
bonds (distance) C4'-P energy: -18.657
bonds (distance) P-C4' energy: -19.115
flat angles C4'-P-C4' energy: -20.471
flat angles P-C4'-P energy: -15.462
tors. eta vs tors. theta energy: -23.210
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 363
Temperature: 1.157143
Total energy: -309.946760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.946760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.984592 (E_RNA)
where:
Base-Base interactions energy: -228.933
where: short stacking energy: -90.091
Base-Backbone interact. energy: -0.293
local terms energy: -80.758682
where:
bonds (distance) C4'-P energy: -11.065
bonds (distance) P-C4' energy: -14.751
flat angles C4'-P-C4' energy: -19.926
flat angles P-C4'-P energy: -11.456
tors. eta vs tors. theta energy: -23.560
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 363
Temperature: 1.221429
Total energy: -313.258619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.258619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.342179 (E_RNA)
where:
Base-Base interactions energy: -214.818
where: short stacking energy: -88.058
Base-Backbone interact. energy: -0.739
local terms energy: -97.785088
where:
bonds (distance) C4'-P energy: -18.809
bonds (distance) P-C4' energy: -21.740
flat angles C4'-P-C4' energy: -19.479
flat angles P-C4'-P energy: -14.757
tors. eta vs tors. theta energy: -23.001
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 363
Temperature: 1.285714
Total energy: -252.827971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.827971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.878138 (E_RNA)
where:
Base-Base interactions energy: -179.408
where: short stacking energy: -70.875
Base-Backbone interact. energy: 0.437
local terms energy: -73.907371
where:
bonds (distance) C4'-P energy: -17.558
bonds (distance) P-C4' energy: -17.965
flat angles C4'-P-C4' energy: -16.601
flat angles P-C4'-P energy: -7.912
tors. eta vs tors. theta energy: -13.872
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -251.618702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.618702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.588994 (E_RNA)
where:
Base-Base interactions energy: -176.510
where: short stacking energy: -69.133
Base-Backbone interact. energy: -0.312
local terms energy: -78.766840
where:
bonds (distance) C4'-P energy: -18.005
bonds (distance) P-C4' energy: -14.440
flat angles C4'-P-C4' energy: -18.741
flat angles P-C4'-P energy: -12.267
tors. eta vs tors. theta energy: -15.313
Dist. restrs. and SS energy: 3.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -347.244850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.244850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.385800 (E_RNA)
where:
Base-Base interactions energy: -247.039
where: short stacking energy: -92.543
Base-Backbone interact. energy: -0.352
local terms energy: -99.994453
where:
bonds (distance) C4'-P energy: -21.257
bonds (distance) P-C4' energy: -22.071
flat angles C4'-P-C4' energy: -21.812
flat angles P-C4'-P energy: -11.862
tors. eta vs tors. theta energy: -22.992
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: 364
Temperature: 0.964286
Total energy: -333.098178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.098178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.322421 (E_RNA)
where:
Base-Base interactions energy: -239.948
where: short stacking energy: -96.867
Base-Backbone interact. energy: -0.562
local terms energy: -92.812875
where:
bonds (distance) C4'-P energy: -18.892
bonds (distance) P-C4' energy: -17.324
flat angles C4'-P-C4' energy: -18.924
flat angles P-C4'-P energy: -14.615
tors. eta vs tors. theta energy: -23.057
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: 5
=====================================
Write number: 364
Temperature: 1.028571
Total energy: -319.660513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.660513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.685709 (E_RNA)
where:
Base-Base interactions energy: -237.686
where: short stacking energy: -97.984
Base-Backbone interact. energy: -0.164
local terms energy: -81.836046
where:
bonds (distance) C4'-P energy: -12.760
bonds (distance) P-C4' energy: -16.738
flat angles C4'-P-C4' energy: -18.062
flat angles P-C4'-P energy: -11.087
tors. eta vs tors. theta energy: -23.189
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 364
Temperature: 1.092857
Total energy: -313.694623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.694623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.710609 (E_RNA)
where:
Base-Base interactions energy: -232.684
where: short stacking energy: -91.381
Base-Backbone interact. energy: -0.222
local terms energy: -80.805235
where:
bonds (distance) C4'-P energy: -13.575
bonds (distance) P-C4' energy: -18.632
flat angles C4'-P-C4' energy: -14.842
flat angles P-C4'-P energy: -11.427
tors. eta vs tors. theta energy: -22.330
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: 3
=====================================
Write number: 364
Temperature: 1.157143
Total energy: -301.342239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.342239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.731868 (E_RNA)
where:
Base-Base interactions energy: -212.420
where: short stacking energy: -81.013
Base-Backbone interact. energy: -1.137
local terms energy: -88.175010
where:
bonds (distance) C4'-P energy: -18.511
bonds (distance) P-C4' energy: -11.894
flat angles C4'-P-C4' energy: -21.855
flat angles P-C4'-P energy: -15.644
tors. eta vs tors. theta energy: -20.270
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: 6
=====================================
Write number: 364
Temperature: 1.221429
Total energy: -299.292528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.292528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.507165 (E_RNA)
where:
Base-Base interactions energy: -220.125
where: short stacking energy: -86.030
Base-Backbone interact. energy: -0.172
local terms energy: -79.210164
where:
bonds (distance) C4'-P energy: -18.395
bonds (distance) P-C4' energy: -16.611
flat angles C4'-P-C4' energy: -15.258
flat angles P-C4'-P energy: -6.550
tors. eta vs tors. theta energy: -22.396
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 364
Temperature: 1.285714
Total energy: -244.214717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.214717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.387036 (E_RNA)
where:
Base-Base interactions energy: -176.723
where: short stacking energy: -61.141
Base-Backbone interact. energy: 0.710
local terms energy: -68.374816
where:
bonds (distance) C4'-P energy: -12.667
bonds (distance) P-C4' energy: -10.455
flat angles C4'-P-C4' energy: -15.769
flat angles P-C4'-P energy: -12.977
tors. eta vs tors. theta energy: -16.507
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: 7
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -229.671129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.671129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.466998 (E_RNA)
where:
Base-Base interactions energy: -164.719
where: short stacking energy: -62.600
Base-Backbone interact. energy: 4.889
local terms energy: -72.636902
where:
bonds (distance) C4'-P energy: -13.853
bonds (distance) P-C4' energy: -18.059
flat angles C4'-P-C4' energy: -21.036
flat angles P-C4'-P energy: -7.804
tors. eta vs tors. theta energy: -11.884
Dist. restrs. and SS energy: 2.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -350.706350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.706350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.722579 (E_RNA)
where:
Base-Base interactions energy: -255.220
where: short stacking energy: -99.904
Base-Backbone interact. energy: -0.269
local terms energy: -95.233214
where:
bonds (distance) C4'-P energy: -19.344
bonds (distance) P-C4' energy: -16.933
flat angles C4'-P-C4' energy: -15.549
flat angles P-C4'-P energy: -17.686
tors. eta vs tors. theta energy: -25.722
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 365
Temperature: 0.964286
Total energy: -313.843914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.843914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.098212 (E_RNA)
where:
Base-Base interactions energy: -222.767
where: short stacking energy: -90.664
Base-Backbone interact. energy: 5.011
local terms energy: -96.342240
where:
bonds (distance) C4'-P energy: -19.952
bonds (distance) P-C4' energy: -23.329
flat angles C4'-P-C4' energy: -20.834
flat angles P-C4'-P energy: -8.374
tors. eta vs tors. theta energy: -23.854
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: 1
=====================================
Write number: 365
Temperature: 1.028571
Total energy: -327.672685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.672685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.865979 (E_RNA)
where:
Base-Base interactions energy: -233.670
where: short stacking energy: -97.408
Base-Backbone interact. energy: -0.096
local terms energy: -94.099723
where:
bonds (distance) C4'-P energy: -20.357
bonds (distance) P-C4' energy: -15.380
flat angles C4'-P-C4' energy: -20.953
flat angles P-C4'-P energy: -14.167
tors. eta vs tors. theta energy: -23.242
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 365
Temperature: 1.092857
Total energy: -332.410002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.410002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.639535 (E_RNA)
where:
Base-Base interactions energy: -235.951
where: short stacking energy: -97.278
Base-Backbone interact. energy: -0.425
local terms energy: -96.263143
where:
bonds (distance) C4'-P energy: -17.062
bonds (distance) P-C4' energy: -22.674
flat angles C4'-P-C4' energy: -18.276
flat angles P-C4'-P energy: -16.149
tors. eta vs tors. theta energy: -22.102
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: 5, replica: 3
=====================================
Write number: 365
Temperature: 1.157143
Total energy: -309.744060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.744060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.958243 (E_RNA)
where:
Base-Base interactions energy: -217.354
where: short stacking energy: -83.210
Base-Backbone interact. energy: -1.009
local terms energy: -91.595076
where:
bonds (distance) C4'-P energy: -20.874
bonds (distance) P-C4' energy: -19.855
flat angles C4'-P-C4' energy: -16.643
flat angles P-C4'-P energy: -10.485
tors. eta vs tors. theta energy: -23.738
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 365
Temperature: 1.221429
Total energy: -291.101968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.101968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.478516 (E_RNA)
where:
Base-Base interactions energy: -212.533
where: short stacking energy: -81.104
Base-Backbone interact. energy: -0.877
local terms energy: -78.068506
where:
bonds (distance) C4'-P energy: -14.884
bonds (distance) P-C4' energy: -11.280
flat angles C4'-P-C4' energy: -23.112
flat angles P-C4'-P energy: -12.712
tors. eta vs tors. theta energy: -16.081
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 365
Temperature: 1.285714
Total energy: -264.416302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.416302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.486274 (E_RNA)
where:
Base-Base interactions energy: -184.201
where: short stacking energy: -71.113
Base-Backbone interact. energy: -0.341
local terms energy: -79.944223
where:
bonds (distance) C4'-P energy: -16.917
bonds (distance) P-C4' energy: -21.771
flat angles C4'-P-C4' energy: -12.532
flat angles P-C4'-P energy: -13.651
tors. eta vs tors. theta energy: -15.074
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: 8, replica: 7
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -228.843455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.843455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.261995 (E_RNA)
where:
Base-Base interactions energy: -156.850
where: short stacking energy: -65.017
Base-Backbone interact. energy: -0.000
local terms energy: -74.411736
where:
bonds (distance) C4'-P energy: -14.154
bonds (distance) P-C4' energy: -15.587
flat angles C4'-P-C4' energy: -17.848
flat angles P-C4'-P energy: -11.955
tors. eta vs tors. theta energy: -14.869
Dist. restrs. and SS energy: 2.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -346.961367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.961367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.090413 (E_RNA)
where:
Base-Base interactions energy: -254.530
where: short stacking energy: -104.214
Base-Backbone interact. energy: 0.462
local terms energy: -93.022116
where:
bonds (distance) C4'-P energy: -14.387
bonds (distance) P-C4' energy: -16.322
flat angles C4'-P-C4' energy: -20.435
flat angles P-C4'-P energy: -16.132
tors. eta vs tors. theta energy: -25.746
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: 5
=====================================
Write number: 366
Temperature: 0.964286
Total energy: -313.709249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.709249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.754486 (E_RNA)
where:
Base-Base interactions energy: -214.807
where: short stacking energy: -77.278
Base-Backbone interact. energy: -1.206
local terms energy: -97.741635
where:
bonds (distance) C4'-P energy: -19.924
bonds (distance) P-C4' energy: -22.437
flat angles C4'-P-C4' energy: -20.473
flat angles P-C4'-P energy: -12.585
tors. eta vs tors. theta energy: -22.324
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 366
Temperature: 1.028571
Total energy: -318.498992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.498992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.547437 (E_RNA)
where:
Base-Base interactions energy: -232.716
where: short stacking energy: -86.768
Base-Backbone interact. energy: 0.611
local terms energy: -86.443128
where:
bonds (distance) C4'-P energy: -12.467
bonds (distance) P-C4' energy: -20.354
flat angles C4'-P-C4' energy: -21.060
flat angles P-C4'-P energy: -11.393
tors. eta vs tors. theta energy: -21.170
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: 366
Temperature: 1.092857
Total energy: -316.103518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.103518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.250575 (E_RNA)
where:
Base-Base interactions energy: -224.723
where: short stacking energy: -88.289
Base-Backbone interact. energy: -1.034
local terms energy: -90.493701
where:
bonds (distance) C4'-P energy: -16.743
bonds (distance) P-C4' energy: -19.891
flat angles C4'-P-C4' energy: -18.187
flat angles P-C4'-P energy: -12.219
tors. eta vs tors. theta energy: -23.454
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 366
Temperature: 1.157143
Total energy: -308.772317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.772317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.839684 (E_RNA)
where:
Base-Base interactions energy: -213.953
where: short stacking energy: -86.478
Base-Backbone interact. energy: -0.643
local terms energy: -94.243802
where:
bonds (distance) C4'-P energy: -18.946
bonds (distance) P-C4' energy: -17.066
flat angles C4'-P-C4' energy: -20.914
flat angles P-C4'-P energy: -13.655
tors. eta vs tors. theta energy: -23.663
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: 6
=====================================
Write number: 366
Temperature: 1.221429
Total energy: -287.951259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.951259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.452761 (E_RNA)
where:
Base-Base interactions energy: -212.279
where: short stacking energy: -78.035
Base-Backbone interact. energy: 0.431
local terms energy: -76.604897
where:
bonds (distance) C4'-P energy: -18.022
bonds (distance) P-C4' energy: -18.794
flat angles C4'-P-C4' energy: -14.911
flat angles P-C4'-P energy: -9.895
tors. eta vs tors. theta energy: -14.982
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: 7, replica: 4
=====================================
Write number: 366
Temperature: 1.285714
Total energy: -243.600574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.600574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.674686 (E_RNA)
where:
Base-Base interactions energy: -177.428
where: short stacking energy: -66.920
Base-Backbone interact. energy: 1.989
local terms energy: -68.235861
where:
bonds (distance) C4'-P energy: -16.561
bonds (distance) P-C4' energy: -11.049
flat angles C4'-P-C4' energy: -13.344
flat angles P-C4'-P energy: -11.691
tors. eta vs tors. theta energy: -15.591
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -211.327685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.327685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.302422 (E_RNA)
where:
Base-Base interactions energy: -163.233
where: short stacking energy: -50.391
Base-Backbone interact. energy: 0.500
local terms energy: -50.569170
where:
bonds (distance) C4'-P energy: -15.785
bonds (distance) P-C4' energy: -5.596
flat angles C4'-P-C4' energy: -15.057
flat angles P-C4'-P energy: -6.984
tors. eta vs tors. theta energy: -7.147
Dist. restrs. and SS energy: 1.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -334.346976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.346976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.507297 (E_RNA)
where:
Base-Base interactions energy: -241.865
where: short stacking energy: -96.871
Base-Backbone interact. energy: -0.274
local terms energy: -92.367837
where:
bonds (distance) C4'-P energy: -15.144
bonds (distance) P-C4' energy: -21.190
flat angles C4'-P-C4' energy: -19.844
flat angles P-C4'-P energy: -13.485
tors. eta vs tors. theta energy: -22.705
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 367
Temperature: 0.964286
Total energy: -326.299894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.299894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.370125 (E_RNA)
where:
Base-Base interactions energy: -234.073
where: short stacking energy: -95.882
Base-Backbone interact. energy: -0.200
local terms energy: -92.096289
where:
bonds (distance) C4'-P energy: -18.418
bonds (distance) P-C4' energy: -14.421
flat angles C4'-P-C4' energy: -22.712
flat angles P-C4'-P energy: -12.081
tors. eta vs tors. theta energy: -24.465
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: 2
=====================================
Write number: 367
Temperature: 1.028571
Total energy: -326.743822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.743822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.898863 (E_RNA)
where:
Base-Base interactions energy: -229.150
where: short stacking energy: -91.259
Base-Backbone interact. energy: -0.919
local terms energy: -96.830636
where:
bonds (distance) C4'-P energy: -22.266
bonds (distance) P-C4' energy: -21.792
flat angles C4'-P-C4' energy: -17.031
flat angles P-C4'-P energy: -14.567
tors. eta vs tors. theta energy: -21.176
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: 367
Temperature: 1.092857
Total energy: -330.179048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.179048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.306900 (E_RNA)
where:
Base-Base interactions energy: -240.655
where: short stacking energy: -99.132
Base-Backbone interact. energy: 0.236
local terms energy: -89.888585
where:
bonds (distance) C4'-P energy: -17.604
bonds (distance) P-C4' energy: -16.679
flat angles C4'-P-C4' energy: -22.271
flat angles P-C4'-P energy: -10.478
tors. eta vs tors. theta energy: -22.856
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: 3
=====================================
Write number: 367
Temperature: 1.157143
Total energy: -319.961327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.961327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.222508 (E_RNA)
where:
Base-Base interactions energy: -232.372
where: short stacking energy: -96.972
Base-Backbone interact. energy: -0.311
local terms energy: -87.539114
where:
bonds (distance) C4'-P energy: -13.622
bonds (distance) P-C4' energy: -14.648
flat angles C4'-P-C4' energy: -20.014
flat angles P-C4'-P energy: -14.019
tors. eta vs tors. theta energy: -25.236
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: 6
=====================================
Write number: 367
Temperature: 1.221429
Total energy: -301.162152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.162152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.522229 (E_RNA)
where:
Base-Base interactions energy: -215.182
where: short stacking energy: -84.824
Base-Backbone interact. energy: -0.885
local terms energy: -85.454828
where:
bonds (distance) C4'-P energy: -14.918
bonds (distance) P-C4' energy: -17.129
flat angles C4'-P-C4' energy: -23.327
flat angles P-C4'-P energy: -10.004
tors. eta vs tors. theta energy: -20.077
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: 7, replica: 4
=====================================
Write number: 367
Temperature: 1.285714
Total energy: -243.299376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.299376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.409795 (E_RNA)
where:
Base-Base interactions energy: -184.336
where: short stacking energy: -65.726
Base-Backbone interact. energy: 0.880
local terms energy: -59.954075
where:
bonds (distance) C4'-P energy: -10.181
bonds (distance) P-C4' energy: -12.924
flat angles C4'-P-C4' energy: -14.838
flat angles P-C4'-P energy: -6.974
tors. eta vs tors. theta energy: -15.036
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -219.907541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.907541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.532457 (E_RNA)
where:
Base-Base interactions energy: -158.883
where: short stacking energy: -56.946
Base-Backbone interact. energy: 0.762
local terms energy: -63.412139
where:
bonds (distance) C4'-P energy: -16.070
bonds (distance) P-C4' energy: -14.458
flat angles C4'-P-C4' energy: -15.217
flat angles P-C4'-P energy: -5.353
tors. eta vs tors. theta energy: -12.314
Dist. restrs. and SS energy: 1.625 (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: 368
Temperature: 0.900000
Total energy: -349.653131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.653131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.704183 (E_RNA)
where:
Base-Base interactions energy: -248.929
where: short stacking energy: -100.625
Base-Backbone interact. energy: -0.334
local terms energy: -100.441209
where:
bonds (distance) C4'-P energy: -20.851
bonds (distance) P-C4' energy: -20.486
flat angles C4'-P-C4' energy: -19.837
flat angles P-C4'-P energy: -16.486
tors. eta vs tors. theta energy: -22.782
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 368
Temperature: 0.964286
Total energy: -340.042617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.042617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.086810 (E_RNA)
where:
Base-Base interactions energy: -237.884
where: short stacking energy: -96.378
Base-Backbone interact. energy: -1.013
local terms energy: -101.190271
where:
bonds (distance) C4'-P energy: -22.184
bonds (distance) P-C4' energy: -17.837
flat angles C4'-P-C4' energy: -16.742
flat angles P-C4'-P energy: -18.137
tors. eta vs tors. theta energy: -26.291
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: 1
=====================================
Write number: 368
Temperature: 1.028571
Total energy: -309.428495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.428495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.795808 (E_RNA)
where:
Base-Base interactions energy: -217.978
where: short stacking energy: -85.681
Base-Backbone interact. energy: -0.437
local terms energy: -91.381061
where:
bonds (distance) C4'-P energy: -16.823
bonds (distance) P-C4' energy: -21.661
flat angles C4'-P-C4' energy: -17.277
flat angles P-C4'-P energy: -14.221
tors. eta vs tors. theta energy: -21.400
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: 2
=====================================
Write number: 368
Temperature: 1.092857
Total energy: -316.671304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.671304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.931903 (E_RNA)
where:
Base-Base interactions energy: -219.780
where: short stacking energy: -91.211
Base-Backbone interact. energy: 0.878
local terms energy: -98.029573
where:
bonds (distance) C4'-P energy: -18.949
bonds (distance) P-C4' energy: -22.934
flat angles C4'-P-C4' energy: -21.164
flat angles P-C4'-P energy: -11.571
tors. eta vs tors. theta energy: -23.411
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 368
Temperature: 1.157143
Total energy: -294.453522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.453522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.655871 (E_RNA)
where:
Base-Base interactions energy: -208.702
where: short stacking energy: -70.526
Base-Backbone interact. energy: -0.376
local terms energy: -85.577944
where:
bonds (distance) C4'-P energy: -15.628
bonds (distance) P-C4' energy: -16.056
flat angles C4'-P-C4' energy: -19.453
flat angles P-C4'-P energy: -14.250
tors. eta vs tors. theta energy: -20.190
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 368
Temperature: 1.221429
Total energy: -306.806014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.806014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.156296 (E_RNA)
where:
Base-Base interactions energy: -220.703
where: short stacking energy: -85.427
Base-Backbone interact. energy: -0.773
local terms energy: -85.680042
where:
bonds (distance) C4'-P energy: -14.081
bonds (distance) P-C4' energy: -17.919
flat angles C4'-P-C4' energy: -17.781
flat angles P-C4'-P energy: -10.719
tors. eta vs tors. theta energy: -25.180
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: 4
=====================================
Write number: 368
Temperature: 1.285714
Total energy: -258.548919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.548919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.744624 (E_RNA)
where:
Base-Base interactions energy: -176.136
where: short stacking energy: -67.146
Base-Backbone interact. energy: -0.330
local terms energy: -82.278784
where:
bonds (distance) C4'-P energy: -19.306
bonds (distance) P-C4' energy: -15.667
flat angles C4'-P-C4' energy: -19.976
flat angles P-C4'-P energy: -9.533
tors. eta vs tors. theta energy: -17.798
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -210.402749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.402749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.790377 (E_RNA)
where:
Base-Base interactions energy: -140.600
where: short stacking energy: -50.055
Base-Backbone interact. energy: -0.682
local terms energy: -69.508128
where:
bonds (distance) C4'-P energy: -15.711
bonds (distance) P-C4' energy: -20.031
flat angles C4'-P-C4' energy: -20.572
flat angles P-C4'-P energy: -10.366
tors. eta vs tors. theta energy: -2.829
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: 1, replica: 8
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -347.800559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.800559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.912659 (E_RNA)
where:
Base-Base interactions energy: -251.430
where: short stacking energy: -103.039
Base-Backbone interact. energy: -0.466
local terms energy: -96.016722
where:
bonds (distance) C4'-P energy: -17.778
bonds (distance) P-C4' energy: -19.089
flat angles C4'-P-C4' energy: -20.660
flat angles P-C4'-P energy: -12.091
tors. eta vs tors. theta energy: -26.399
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: 1
=====================================
Write number: 369
Temperature: 0.964286
Total energy: -320.057260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.057260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.170051 (E_RNA)
where:
Base-Base interactions energy: -231.548
where: short stacking energy: -92.673
Base-Backbone interact. energy: -0.322
local terms energy: -88.300693
where:
bonds (distance) C4'-P energy: -16.573
bonds (distance) P-C4' energy: -19.705
flat angles C4'-P-C4' energy: -14.780
flat angles P-C4'-P energy: -14.871
tors. eta vs tors. theta energy: -22.373
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 369
Temperature: 1.028571
Total energy: -323.286043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.286043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.346704 (E_RNA)
where:
Base-Base interactions energy: -230.213
where: short stacking energy: -90.380
Base-Backbone interact. energy: 1.365
local terms energy: -94.497901
where:
bonds (distance) C4'-P energy: -18.623
bonds (distance) P-C4' energy: -15.560
flat angles C4'-P-C4' energy: -20.561
flat angles P-C4'-P energy: -16.460
tors. eta vs tors. theta energy: -23.294
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: 2
=====================================
Write number: 369
Temperature: 1.092857
Total energy: -306.186483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.186483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.221795 (E_RNA)
where:
Base-Base interactions energy: -227.905
where: short stacking energy: -93.198
Base-Backbone interact. energy: 0.421
local terms energy: -78.738031
where:
bonds (distance) C4'-P energy: -15.343
bonds (distance) P-C4' energy: -11.348
flat angles C4'-P-C4' energy: -19.122
flat angles P-C4'-P energy: -12.038
tors. eta vs tors. theta energy: -20.886
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: 369
Temperature: 1.157143
Total energy: -309.463086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.463086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.516318 (E_RNA)
where:
Base-Base interactions energy: -220.164
where: short stacking energy: -80.988
Base-Backbone interact. energy: 0.390
local terms energy: -89.742491
where:
bonds (distance) C4'-P energy: -18.420
bonds (distance) P-C4' energy: -18.038
flat angles C4'-P-C4' energy: -19.448
flat angles P-C4'-P energy: -13.815
tors. eta vs tors. theta energy: -20.021
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 369
Temperature: 1.221429
Total energy: -319.274361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.274361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.479290 (E_RNA)
where:
Base-Base interactions energy: -226.788
where: short stacking energy: -86.517
Base-Backbone interact. energy: -0.549
local terms energy: -92.141696
where:
bonds (distance) C4'-P energy: -16.852
bonds (distance) P-C4' energy: -18.420
flat angles C4'-P-C4' energy: -19.942
flat angles P-C4'-P energy: -14.612
tors. eta vs tors. theta energy: -22.316
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: 4
=====================================
Write number: 369
Temperature: 1.285714
Total energy: -266.199624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.199624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.322471 (E_RNA)
where:
Base-Base interactions energy: -184.636
where: short stacking energy: -62.261
Base-Backbone interact. energy: 0.108
local terms energy: -81.794642
where:
bonds (distance) C4'-P energy: -16.478
bonds (distance) P-C4' energy: -20.866
flat angles C4'-P-C4' energy: -17.447
flat angles P-C4'-P energy: -14.448
tors. eta vs tors. theta energy: -12.556
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -225.543633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.543633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.703580 (E_RNA)
where:
Base-Base interactions energy: -158.338
where: short stacking energy: -55.149
Base-Backbone interact. energy: -1.042
local terms energy: -66.323789
where:
bonds (distance) C4'-P energy: -16.258
bonds (distance) P-C4' energy: -20.629
flat angles C4'-P-C4' energy: -14.066
flat angles P-C4'-P energy: -11.146
tors. eta vs tors. theta energy: -4.224
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -334.640515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.640515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.054966 (E_RNA)
where:
Base-Base interactions energy: -242.783
where: short stacking energy: -100.848
Base-Backbone interact. energy: -0.241
local terms energy: -92.030845
where:
bonds (distance) C4'-P energy: -17.972
bonds (distance) P-C4' energy: -20.141
flat angles C4'-P-C4' energy: -18.781
flat angles P-C4'-P energy: -9.886
tors. eta vs tors. theta energy: -25.250
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: 2, replica: 1
=====================================
Write number: 370
Temperature: 0.964286
Total energy: -348.089549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.089549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.152794 (E_RNA)
where:
Base-Base interactions energy: -249.997
where: short stacking energy: -98.619
Base-Backbone interact. energy: -0.397
local terms energy: -97.758842
where:
bonds (distance) C4'-P energy: -20.232
bonds (distance) P-C4' energy: -19.153
flat angles C4'-P-C4' energy: -21.464
flat angles P-C4'-P energy: -12.756
tors. eta vs tors. theta energy: -24.154
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 370
Temperature: 1.028571
Total energy: -323.383890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.383890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.625024 (E_RNA)
where:
Base-Base interactions energy: -229.727
where: short stacking energy: -88.292
Base-Backbone interact. energy: -0.923
local terms energy: -92.975345
where:
bonds (distance) C4'-P energy: -16.023
bonds (distance) P-C4' energy: -19.260
flat angles C4'-P-C4' energy: -20.056
flat angles P-C4'-P energy: -12.136
tors. eta vs tors. theta energy: -25.500
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 370
Temperature: 1.092857
Total energy: -292.331314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.331314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.454874 (E_RNA)
where:
Base-Base interactions energy: -203.468
where: short stacking energy: -80.161
Base-Backbone interact. energy: -0.331
local terms energy: -88.655811
where:
bonds (distance) C4'-P energy: -18.577
bonds (distance) P-C4' energy: -20.654
flat angles C4'-P-C4' energy: -19.503
flat angles P-C4'-P energy: -12.646
tors. eta vs tors. theta energy: -17.276
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: 6
=====================================
Write number: 370
Temperature: 1.157143
Total energy: -303.211498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.211498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.392322 (E_RNA)
where:
Base-Base interactions energy: -222.977
where: short stacking energy: -87.021
Base-Backbone interact. energy: -0.591
local terms energy: -79.824518
where:
bonds (distance) C4'-P energy: -13.057
bonds (distance) P-C4' energy: -18.470
flat angles C4'-P-C4' energy: -20.872
flat angles P-C4'-P energy: -8.618
tors. eta vs tors. theta energy: -18.807
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 370
Temperature: 1.221429
Total energy: -301.702129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.702129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.727938 (E_RNA)
where:
Base-Base interactions energy: -219.869
where: short stacking energy: -80.432
Base-Backbone interact. energy: -0.236
local terms energy: -81.623326
where:
bonds (distance) C4'-P energy: -18.520
bonds (distance) P-C4' energy: -19.538
flat angles C4'-P-C4' energy: -8.977
flat angles P-C4'-P energy: -11.745
tors. eta vs tors. theta energy: -22.842
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 370
Temperature: 1.285714
Total energy: -263.517218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.517218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.598763 (E_RNA)
where:
Base-Base interactions energy: -187.843
where: short stacking energy: -73.468
Base-Backbone interact. energy: 0.130
local terms energy: -75.886208
where:
bonds (distance) C4'-P energy: -18.622
bonds (distance) P-C4' energy: -19.932
flat angles C4'-P-C4' energy: -16.304
flat angles P-C4'-P energy: -7.225
tors. eta vs tors. theta energy: -13.803
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: 7
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -205.284151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.284151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.832345 (E_RNA)
where:
Base-Base interactions energy: -135.918
where: short stacking energy: -50.843
Base-Backbone interact. energy: -1.011
local terms energy: -69.903970
where:
bonds (distance) C4'-P energy: -10.608
bonds (distance) P-C4' energy: -22.670
flat angles C4'-P-C4' energy: -18.607
flat angles P-C4'-P energy: -9.969
tors. eta vs tors. theta energy: -8.050
Dist. restrs. and SS energy: 1.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -324.201408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.201408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.224223 (E_RNA)
where:
Base-Base interactions energy: -234.607
where: short stacking energy: -88.725
Base-Backbone interact. energy: -0.574
local terms energy: -89.043333
where:
bonds (distance) C4'-P energy: -15.298
bonds (distance) P-C4' energy: -19.302
flat angles C4'-P-C4' energy: -18.438
flat angles P-C4'-P energy: -14.965
tors. eta vs tors. theta energy: -21.041
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: 1
=====================================
Write number: 371
Temperature: 0.964286
Total energy: -349.051135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.051135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.097237 (E_RNA)
where:
Base-Base interactions energy: -255.044
where: short stacking energy: -96.117
Base-Backbone interact. energy: -0.165
local terms energy: -93.888219
where:
bonds (distance) C4'-P energy: -17.245
bonds (distance) P-C4' energy: -17.208
flat angles C4'-P-C4' energy: -22.250
flat angles P-C4'-P energy: -14.157
tors. eta vs tors. theta energy: -23.028
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 371
Temperature: 1.028571
Total energy: -321.006936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.006936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.029385 (E_RNA)
where:
Base-Base interactions energy: -232.819
where: short stacking energy: -93.095
Base-Backbone interact. energy: -0.345
local terms energy: -87.865783
where:
bonds (distance) C4'-P energy: -12.828
bonds (distance) P-C4' energy: -17.944
flat angles C4'-P-C4' energy: -19.970
flat angles P-C4'-P energy: -13.804
tors. eta vs tors. theta energy: -23.320
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: 6
=====================================
Write number: 371
Temperature: 1.092857
Total energy: -313.095785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.095785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.211861 (E_RNA)
where:
Base-Base interactions energy: -223.956
where: short stacking energy: -84.493
Base-Backbone interact. energy: -0.533
local terms energy: -88.722537
where:
bonds (distance) C4'-P energy: -15.990
bonds (distance) P-C4' energy: -16.934
flat angles C4'-P-C4' energy: -22.442
flat angles P-C4'-P energy: -11.649
tors. eta vs tors. theta energy: -21.708
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 371
Temperature: 1.157143
Total energy: -299.673882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.673882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.750578 (E_RNA)
where:
Base-Base interactions energy: -217.632
where: short stacking energy: -89.811
Base-Backbone interact. energy: -0.630
local terms energy: -81.488847
where:
bonds (distance) C4'-P energy: -9.725
bonds (distance) P-C4' energy: -18.140
flat angles C4'-P-C4' energy: -18.709
flat angles P-C4'-P energy: -9.645
tors. eta vs tors. theta energy: -25.270
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 371
Temperature: 1.221429
Total energy: -285.861628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.861628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.117722 (E_RNA)
where:
Base-Base interactions energy: -209.825
where: short stacking energy: -93.975
Base-Backbone interact. energy: -0.242
local terms energy: -76.050678
where:
bonds (distance) C4'-P energy: -12.698
bonds (distance) P-C4' energy: -9.084
flat angles C4'-P-C4' energy: -16.198
flat angles P-C4'-P energy: -15.893
tors. eta vs tors. theta energy: -22.178
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: 4
=====================================
Write number: 371
Temperature: 1.285714
Total energy: -261.608366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.608366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.744722 (E_RNA)
where:
Base-Base interactions energy: -181.324
where: short stacking energy: -69.949
Base-Backbone interact. energy: 0.032
local terms energy: -80.452356
where:
bonds (distance) C4'-P energy: -12.391
bonds (distance) P-C4' energy: -18.327
flat angles C4'-P-C4' energy: -19.716
flat angles P-C4'-P energy: -12.679
tors. eta vs tors. theta energy: -17.339
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: 7
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -226.775700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.775700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.894637 (E_RNA)
where:
Base-Base interactions energy: -166.691
where: short stacking energy: -52.167
Base-Backbone interact. energy: -1.279
local terms energy: -58.924908
where:
bonds (distance) C4'-P energy: -12.279
bonds (distance) P-C4' energy: -17.557
flat angles C4'-P-C4' energy: -11.377
flat angles P-C4'-P energy: -6.988
tors. eta vs tors. theta energy: -10.723
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: 8
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -336.875930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.875930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.879554 (E_RNA)
where:
Base-Base interactions energy: -243.424
where: short stacking energy: -94.701
Base-Backbone interact. energy: 0.453
local terms energy: -93.908704
where:
bonds (distance) C4'-P energy: -19.096
bonds (distance) P-C4' energy: -18.470
flat angles C4'-P-C4' energy: -18.982
flat angles P-C4'-P energy: -15.356
tors. eta vs tors. theta energy: -22.005
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: 1
=====================================
Write number: 372
Temperature: 0.964286
Total energy: -322.679679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.679679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.797532 (E_RNA)
where:
Base-Base interactions energy: -238.669
where: short stacking energy: -88.402
Base-Backbone interact. energy: -0.402
local terms energy: -83.727046
where:
bonds (distance) C4'-P energy: -14.805
bonds (distance) P-C4' energy: -19.299
flat angles C4'-P-C4' energy: -16.037
flat angles P-C4'-P energy: -13.267
tors. eta vs tors. theta energy: -20.319
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 372
Temperature: 1.028571
Total energy: -311.728052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.728052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.778276 (E_RNA)
where:
Base-Base interactions energy: -233.679
where: short stacking energy: -91.103
Base-Backbone interact. energy: -0.305
local terms energy: -77.793755
where:
bonds (distance) C4'-P energy: -15.270
bonds (distance) P-C4' energy: -14.471
flat angles C4'-P-C4' energy: -20.572
flat angles P-C4'-P energy: -10.628
tors. eta vs tors. theta energy: -16.854
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: 372
Temperature: 1.092857
Total energy: -305.764824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.764824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.908363 (E_RNA)
where:
Base-Base interactions energy: -210.478
where: short stacking energy: -82.015
Base-Backbone interact. energy: -0.065
local terms energy: -95.365572
where:
bonds (distance) C4'-P energy: -19.903
bonds (distance) P-C4' energy: -16.825
flat angles C4'-P-C4' energy: -20.234
flat angles P-C4'-P energy: -17.770
tors. eta vs tors. theta energy: -20.633
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 372
Temperature: 1.157143
Total energy: -297.351903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.351903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.554562 (E_RNA)
where:
Base-Base interactions energy: -222.828
where: short stacking energy: -83.588
Base-Backbone interact. energy: -0.367
local terms energy: -74.359551
where:
bonds (distance) C4'-P energy: -11.352
bonds (distance) P-C4' energy: -21.088
flat angles C4'-P-C4' energy: -13.745
flat angles P-C4'-P energy: -8.586
tors. eta vs tors. theta energy: -19.588
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 372
Temperature: 1.221429
Total energy: -293.202901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.202901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.455376 (E_RNA)
where:
Base-Base interactions energy: -207.360
where: short stacking energy: -75.567
Base-Backbone interact. energy: -0.308
local terms energy: -85.787974
where:
bonds (distance) C4'-P energy: -16.747
bonds (distance) P-C4' energy: -14.177
flat angles C4'-P-C4' energy: -20.503
flat angles P-C4'-P energy: -14.206
tors. eta vs tors. theta energy: -20.155
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: 4
=====================================
Write number: 372
Temperature: 1.285714
Total energy: -272.020644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.020644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.062661 (E_RNA)
where:
Base-Base interactions energy: -183.422
where: short stacking energy: -71.249
Base-Backbone interact. energy: 0.118
local terms energy: -88.758955
where:
bonds (distance) C4'-P energy: -18.145
bonds (distance) P-C4' energy: -22.614
flat angles C4'-P-C4' energy: -21.855
flat angles P-C4'-P energy: -12.448
tors. eta vs tors. theta energy: -13.697
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -238.210392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.210392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.236020 (E_RNA)
where:
Base-Base interactions energy: -179.337
where: short stacking energy: -68.099
Base-Backbone interact. energy: -0.145
local terms energy: -58.754811
where:
bonds (distance) C4'-P energy: -15.614
bonds (distance) P-C4' energy: -16.570
flat angles C4'-P-C4' energy: -11.823
flat angles P-C4'-P energy: -3.336
tors. eta vs tors. theta energy: -11.412
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: 1, replica: 8
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -335.817429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.817429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.064830 (E_RNA)
where:
Base-Base interactions energy: -237.019
where: short stacking energy: -95.046
Base-Backbone interact. energy: 0.936
local terms energy: -99.981381
where:
bonds (distance) C4'-P energy: -20.108
bonds (distance) P-C4' energy: -21.965
flat angles C4'-P-C4' energy: -19.239
flat angles P-C4'-P energy: -17.158
tors. eta vs tors. theta energy: -21.511
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: 6
=====================================
Write number: 373
Temperature: 0.964286
Total energy: -316.672893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.672893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.819648 (E_RNA)
where:
Base-Base interactions energy: -222.724
where: short stacking energy: -90.442
Base-Backbone interact. energy: 0.769
local terms energy: -94.864548
where:
bonds (distance) C4'-P energy: -17.632
bonds (distance) P-C4' energy: -18.385
flat angles C4'-P-C4' energy: -21.420
flat angles P-C4'-P energy: -16.779
tors. eta vs tors. theta energy: -20.649
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: 1
=====================================
Write number: 373
Temperature: 1.028571
Total energy: -323.014745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.014745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.077269 (E_RNA)
where:
Base-Base interactions energy: -245.259
where: short stacking energy: -90.224
Base-Backbone interact. energy: 0.056
local terms energy: -77.874136
where:
bonds (distance) C4'-P energy: -15.927
bonds (distance) P-C4' energy: -16.804
flat angles C4'-P-C4' energy: -19.680
flat angles P-C4'-P energy: -7.658
tors. eta vs tors. theta energy: -17.805
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: 3
=====================================
Write number: 373
Temperature: 1.092857
Total energy: -307.015946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.015946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.169489 (E_RNA)
where:
Base-Base interactions energy: -221.989
where: short stacking energy: -89.439
Base-Backbone interact. energy: -0.558
local terms energy: -84.622303
where:
bonds (distance) C4'-P energy: -16.790
bonds (distance) P-C4' energy: -12.944
flat angles C4'-P-C4' energy: -20.422
flat angles P-C4'-P energy: -12.748
tors. eta vs tors. theta energy: -21.718
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: 5
=====================================
Write number: 373
Temperature: 1.157143
Total energy: -313.537959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.537959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.537959 (E_RNA)
where:
Base-Base interactions energy: -221.286
where: short stacking energy: -82.710
Base-Backbone interact. energy: -0.914
local terms energy: -91.337626
where:
bonds (distance) C4'-P energy: -15.819
bonds (distance) P-C4' energy: -17.413
flat angles C4'-P-C4' energy: -17.230
flat angles P-C4'-P energy: -17.502
tors. eta vs tors. theta energy: -23.374
Dist. restrs. and SS energy: 0.000 (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: 373
Temperature: 1.221429
Total energy: -272.330350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.330350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.603491 (E_RNA)
where:
Base-Base interactions energy: -194.819
where: short stacking energy: -72.348
Base-Backbone interact. energy: -0.268
local terms energy: -77.515998
where:
bonds (distance) C4'-P energy: -18.718
bonds (distance) P-C4' energy: -17.520
flat angles C4'-P-C4' energy: -19.586
flat angles P-C4'-P energy: -6.914
tors. eta vs tors. theta energy: -14.779
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 373
Temperature: 1.285714
Total energy: -278.398265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.398265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.666531 (E_RNA)
where:
Base-Base interactions energy: -197.825
where: short stacking energy: -78.070
Base-Backbone interact. energy: -0.672
local terms energy: -80.169517
where:
bonds (distance) C4'-P energy: -8.003
bonds (distance) P-C4' energy: -21.566
flat angles C4'-P-C4' energy: -13.381
flat angles P-C4'-P energy: -13.811
tors. eta vs tors. theta energy: -23.408
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -236.722500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.722500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.869638 (E_RNA)
where:
Base-Base interactions energy: -174.029
where: short stacking energy: -64.518
Base-Backbone interact. energy: 2.429
local terms energy: -65.269671
where:
bonds (distance) C4'-P energy: -12.051
bonds (distance) P-C4' energy: -16.770
flat angles C4'-P-C4' energy: -18.820
flat angles P-C4'-P energy: -2.931
tors. eta vs tors. theta energy: -14.697
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: 1, replica: 8
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -331.082485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.082485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.119920 (E_RNA)
where:
Base-Base interactions energy: -239.152
where: short stacking energy: -90.464
Base-Backbone interact. energy: -0.505
local terms energy: -91.462648
where:
bonds (distance) C4'-P energy: -16.290
bonds (distance) P-C4' energy: -19.304
flat angles C4'-P-C4' energy: -21.800
flat angles P-C4'-P energy: -9.501
tors. eta vs tors. theta energy: -24.568
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 374
Temperature: 0.964286
Total energy: -325.205121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.205121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.352655 (E_RNA)
where:
Base-Base interactions energy: -229.974
where: short stacking energy: -94.583
Base-Backbone interact. energy: 0.307
local terms energy: -95.686203
where:
bonds (distance) C4'-P energy: -19.516
bonds (distance) P-C4' energy: -20.751
flat angles C4'-P-C4' energy: -20.056
flat angles P-C4'-P energy: -13.337
tors. eta vs tors. theta energy: -22.025
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: 374
Temperature: 1.028571
Total energy: -310.512208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.512208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.565251 (E_RNA)
where:
Base-Base interactions energy: -224.640
where: short stacking energy: -81.769
Base-Backbone interact. energy: -0.850
local terms energy: -85.076040
where:
bonds (distance) C4'-P energy: -14.496
bonds (distance) P-C4' energy: -21.444
flat angles C4'-P-C4' energy: -20.890
flat angles P-C4'-P energy: -12.430
tors. eta vs tors. theta energy: -15.816
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 374
Temperature: 1.092857
Total energy: -328.911524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.911524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.927336 (E_RNA)
where:
Base-Base interactions energy: -233.193
where: short stacking energy: -88.808
Base-Backbone interact. energy: -0.390
local terms energy: -95.344716
where:
bonds (distance) C4'-P energy: -18.494
bonds (distance) P-C4' energy: -21.235
flat angles C4'-P-C4' energy: -17.974
flat angles P-C4'-P energy: -15.221
tors. eta vs tors. theta energy: -22.421
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: 374
Temperature: 1.157143
Total energy: -273.864978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.864978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.994020 (E_RNA)
where:
Base-Base interactions energy: -196.465
where: short stacking energy: -79.032
Base-Backbone interact. energy: 0.003
local terms energy: -77.532339
where:
bonds (distance) C4'-P energy: -8.693
bonds (distance) P-C4' energy: -20.027
flat angles C4'-P-C4' energy: -17.696
flat angles P-C4'-P energy: -16.978
tors. eta vs tors. theta energy: -14.139
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: 374
Temperature: 1.221429
Total energy: -298.243610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.243610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.243610 (E_RNA)
where:
Base-Base interactions energy: -208.201
where: short stacking energy: -80.011
Base-Backbone interact. energy: 0.624
local terms energy: -90.667119
where:
bonds (distance) C4'-P energy: -14.996
bonds (distance) P-C4' energy: -19.731
flat angles C4'-P-C4' energy: -20.447
flat angles P-C4'-P energy: -16.908
tors. eta vs tors. theta energy: -18.585
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 374
Temperature: 1.285714
Total energy: -273.909300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.909300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.095102 (E_RNA)
where:
Base-Base interactions energy: -193.538
where: short stacking energy: -69.305
Base-Backbone interact. energy: -0.761
local terms energy: -79.796397
where:
bonds (distance) C4'-P energy: -15.555
bonds (distance) P-C4' energy: -13.864
flat angles C4'-P-C4' energy: -20.673
flat angles P-C4'-P energy: -11.628
tors. eta vs tors. theta energy: -18.076
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: 7
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -240.143116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.143116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.575484 (E_RNA)
where:
Base-Base interactions energy: -168.999
where: short stacking energy: -65.384
Base-Backbone interact. energy: -0.928
local terms energy: -70.648575
where:
bonds (distance) C4'-P energy: -14.859
bonds (distance) P-C4' energy: -14.770
flat angles C4'-P-C4' energy: -19.126
flat angles P-C4'-P energy: -7.576
tors. eta vs tors. theta energy: -14.317
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -333.025967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.025967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.125114 (E_RNA)
where:
Base-Base interactions energy: -238.636
where: short stacking energy: -97.841
Base-Backbone interact. energy: -0.373
local terms energy: -94.115628
where:
bonds (distance) C4'-P energy: -18.847
bonds (distance) P-C4' energy: -18.507
flat angles C4'-P-C4' energy: -18.623
flat angles P-C4'-P energy: -13.902
tors. eta vs tors. theta energy: -24.237
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 375
Temperature: 0.964286
Total energy: -312.478959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.478959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.548397 (E_RNA)
where:
Base-Base interactions energy: -224.724
where: short stacking energy: -84.136
Base-Backbone interact. energy: -0.804
local terms energy: -87.019914
where:
bonds (distance) C4'-P energy: -17.182
bonds (distance) P-C4' energy: -21.161
flat angles C4'-P-C4' energy: -19.672
flat angles P-C4'-P energy: -12.434
tors. eta vs tors. theta energy: -16.571
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 375
Temperature: 1.028571
Total energy: -316.048029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.048029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.291105 (E_RNA)
where:
Base-Base interactions energy: -219.946
where: short stacking energy: -86.331
Base-Backbone interact. energy: -0.701
local terms energy: -95.644142
where:
bonds (distance) C4'-P energy: -20.716
bonds (distance) P-C4' energy: -19.638
flat angles C4'-P-C4' energy: -20.183
flat angles P-C4'-P energy: -13.160
tors. eta vs tors. theta energy: -21.947
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 375
Temperature: 1.092857
Total energy: -318.559966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.559966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.801391 (E_RNA)
where:
Base-Base interactions energy: -230.800
where: short stacking energy: -87.883
Base-Backbone interact. energy: -0.177
local terms energy: -87.824029
where:
bonds (distance) C4'-P energy: -17.452
bonds (distance) P-C4' energy: -15.490
flat angles C4'-P-C4' energy: -19.183
flat angles P-C4'-P energy: -12.037
tors. eta vs tors. theta energy: -23.662
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: 375
Temperature: 1.157143
Total energy: -282.841636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.841636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.861335 (E_RNA)
where:
Base-Base interactions energy: -209.014
where: short stacking energy: -83.686
Base-Backbone interact. energy: 3.395
local terms energy: -77.241546
where:
bonds (distance) C4'-P energy: -12.957
bonds (distance) P-C4' energy: -15.872
flat angles C4'-P-C4' energy: -18.625
flat angles P-C4'-P energy: -13.350
tors. eta vs tors. theta energy: -16.438
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: 5
=====================================
Write number: 375
Temperature: 1.221429
Total energy: -312.213004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.213004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.267525 (E_RNA)
where:
Base-Base interactions energy: -222.060
where: short stacking energy: -85.320
Base-Backbone interact. energy: -0.360
local terms energy: -89.848230
where:
bonds (distance) C4'-P energy: -16.176
bonds (distance) P-C4' energy: -17.168
flat angles C4'-P-C4' energy: -21.894
flat angles P-C4'-P energy: -13.160
tors. eta vs tors. theta energy: -21.451
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: 375
Temperature: 1.285714
Total energy: -292.909856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.909856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.062447 (E_RNA)
where:
Base-Base interactions energy: -218.912
where: short stacking energy: -76.936
Base-Backbone interact. energy: -0.326
local terms energy: -73.824643
where:
bonds (distance) C4'-P energy: -15.881
bonds (distance) P-C4' energy: -13.508
flat angles C4'-P-C4' energy: -19.376
flat angles P-C4'-P energy: -11.347
tors. eta vs tors. theta energy: -13.712
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -228.428113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.428113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.502418 (E_RNA)
where:
Base-Base interactions energy: -161.809
where: short stacking energy: -53.413
Base-Backbone interact. energy: -1.050
local terms energy: -65.644056
where:
bonds (distance) C4'-P energy: -16.720
bonds (distance) P-C4' energy: -18.108
flat angles C4'-P-C4' energy: -15.630
flat angles P-C4'-P energy: -9.337
tors. eta vs tors. theta energy: -5.849
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -340.491523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.491523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.649711 (E_RNA)
where:
Base-Base interactions energy: -243.073
where: short stacking energy: -91.766
Base-Backbone interact. energy: -0.732
local terms energy: -96.844126
where:
bonds (distance) C4'-P energy: -19.691
bonds (distance) P-C4' energy: -18.965
flat angles C4'-P-C4' energy: -20.199
flat angles P-C4'-P energy: -14.210
tors. eta vs tors. theta energy: -23.779
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: 3
=====================================
Write number: 376
Temperature: 0.964286
Total energy: -310.802335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.802335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.849024 (E_RNA)
where:
Base-Base interactions energy: -225.092
where: short stacking energy: -86.980
Base-Backbone interact. energy: -1.481
local terms energy: -84.275396
where:
bonds (distance) C4'-P energy: -17.294
bonds (distance) P-C4' energy: -19.047
flat angles C4'-P-C4' energy: -19.965
flat angles P-C4'-P energy: -8.875
tors. eta vs tors. theta energy: -19.094
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: 376
Temperature: 1.028571
Total energy: -326.176317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.176317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.293677 (E_RNA)
where:
Base-Base interactions energy: -236.434
where: short stacking energy: -88.887
Base-Backbone interact. energy: -0.433
local terms energy: -89.426727
where:
bonds (distance) C4'-P energy: -18.700
bonds (distance) P-C4' energy: -17.476
flat angles C4'-P-C4' energy: -17.062
flat angles P-C4'-P energy: -14.407
tors. eta vs tors. theta energy: -21.783
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: 376
Temperature: 1.092857
Total energy: -307.686389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.686389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.971573 (E_RNA)
where:
Base-Base interactions energy: -216.941
where: short stacking energy: -87.406
Base-Backbone interact. energy: -0.800
local terms energy: -90.230461
where:
bonds (distance) C4'-P energy: -17.778
bonds (distance) P-C4' energy: -16.385
flat angles C4'-P-C4' energy: -20.522
flat angles P-C4'-P energy: -13.234
tors. eta vs tors. theta energy: -22.312
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: 5, replica: 4
=====================================
Write number: 376
Temperature: 1.157143
Total energy: -276.755266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.755266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.889622 (E_RNA)
where:
Base-Base interactions energy: -206.602
where: short stacking energy: -83.338
Base-Backbone interact. energy: 0.324
local terms energy: -70.611440
where:
bonds (distance) C4'-P energy: -10.256
bonds (distance) P-C4' energy: -17.804
flat angles C4'-P-C4' energy: -17.998
flat angles P-C4'-P energy: -9.746
tors. eta vs tors. theta energy: -14.807
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: 5
=====================================
Write number: 376
Temperature: 1.221429
Total energy: -294.141376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.141376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.197855 (E_RNA)
where:
Base-Base interactions energy: -206.234
where: short stacking energy: -72.737
Base-Backbone interact. energy: -1.165
local terms energy: -86.798940
where:
bonds (distance) C4'-P energy: -14.934
bonds (distance) P-C4' energy: -21.426
flat angles C4'-P-C4' energy: -17.853
flat angles P-C4'-P energy: -14.805
tors. eta vs tors. theta energy: -17.781
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: 7, replica: 2
=====================================
Write number: 376
Temperature: 1.285714
Total energy: -275.513084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.513084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.628110 (E_RNA)
where:
Base-Base interactions energy: -197.903
where: short stacking energy: -67.186
Base-Backbone interact. energy: 0.921
local terms energy: -78.646217
where:
bonds (distance) C4'-P energy: -15.330
bonds (distance) P-C4' energy: -18.519
flat angles C4'-P-C4' energy: -14.831
flat angles P-C4'-P energy: -11.814
tors. eta vs tors. theta energy: -18.152
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: 8, replica: 7
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -228.243724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.243724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.361456 (E_RNA)
where:
Base-Base interactions energy: -165.498
where: short stacking energy: -64.011
Base-Backbone interact. energy: -0.195
local terms energy: -62.667621
where:
bonds (distance) C4'-P energy: -14.681
bonds (distance) P-C4' energy: -13.390
flat angles C4'-P-C4' energy: -11.422
flat angles P-C4'-P energy: -15.661
tors. eta vs tors. theta energy: -7.513
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -351.496746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.496746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.544629 (E_RNA)
where:
Base-Base interactions energy: -250.662
where: short stacking energy: -95.774
Base-Backbone interact. energy: -0.606
local terms energy: -100.276172
where:
bonds (distance) C4'-P energy: -20.988
bonds (distance) P-C4' energy: -21.077
flat angles C4'-P-C4' energy: -20.045
flat angles P-C4'-P energy: -16.092
tors. eta vs tors. theta energy: -22.075
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: 377
Temperature: 0.964286
Total energy: -330.718605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.718605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.795343 (E_RNA)
where:
Base-Base interactions energy: -235.829
where: short stacking energy: -88.911
Base-Backbone interact. energy: -0.472
local terms energy: -94.494316
where:
bonds (distance) C4'-P energy: -17.169
bonds (distance) P-C4' energy: -20.000
flat angles C4'-P-C4' energy: -19.552
flat angles P-C4'-P energy: -13.163
tors. eta vs tors. theta energy: -24.610
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: 377
Temperature: 1.028571
Total energy: -314.083321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.083321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.283111 (E_RNA)
where:
Base-Base interactions energy: -219.300
where: short stacking energy: -77.149
Base-Backbone interact. energy: -1.381
local terms energy: -93.601950
where:
bonds (distance) C4'-P energy: -19.890
bonds (distance) P-C4' energy: -19.937
flat angles C4'-P-C4' energy: -20.916
flat angles P-C4'-P energy: -14.275
tors. eta vs tors. theta energy: -18.584
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 377
Temperature: 1.092857
Total energy: -300.370488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.370488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.477210 (E_RNA)
where:
Base-Base interactions energy: -210.184
where: short stacking energy: -85.287
Base-Backbone interact. energy: -0.735
local terms energy: -89.558426
where:
bonds (distance) C4'-P energy: -11.343
bonds (distance) P-C4' energy: -21.587
flat angles C4'-P-C4' energy: -22.783
flat angles P-C4'-P energy: -15.175
tors. eta vs tors. theta energy: -18.669
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: 4
=====================================
Write number: 377
Temperature: 1.157143
Total energy: -270.696020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.696020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.951816 (E_RNA)
where:
Base-Base interactions energy: -184.095
where: short stacking energy: -62.328
Base-Backbone interact. energy: 0.039
local terms energy: -86.895924
where:
bonds (distance) C4'-P energy: -21.132
bonds (distance) P-C4' energy: -21.323
flat angles C4'-P-C4' energy: -15.630
flat angles P-C4'-P energy: -15.471
tors. eta vs tors. theta energy: -13.341
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: 5
=====================================
Write number: 377
Temperature: 1.221429
Total energy: -292.344151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.344151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.401818 (E_RNA)
where:
Base-Base interactions energy: -207.624
where: short stacking energy: -73.132
Base-Backbone interact. energy: 2.769
local terms energy: -87.547552
where:
bonds (distance) C4'-P energy: -18.419
bonds (distance) P-C4' energy: -19.361
flat angles C4'-P-C4' energy: -17.779
flat angles P-C4'-P energy: -12.620
tors. eta vs tors. theta energy: -19.368
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 377
Temperature: 1.285714
Total energy: -265.289334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.289334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.811175 (E_RNA)
where:
Base-Base interactions energy: -186.428
where: short stacking energy: -61.794
Base-Backbone interact. energy: -0.424
local terms energy: -78.959020
where:
bonds (distance) C4'-P energy: -15.253
bonds (distance) P-C4' energy: -17.651
flat angles C4'-P-C4' energy: -17.744
flat angles P-C4'-P energy: -12.306
tors. eta vs tors. theta energy: -16.005
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: 8, replica: 7
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -263.728838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.728838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.892938 (E_RNA)
where:
Base-Base interactions energy: -188.195
where: short stacking energy: -73.390
Base-Backbone interact. energy: -0.328
local terms energy: -75.370301
where:
bonds (distance) C4'-P energy: -14.415
bonds (distance) P-C4' energy: -17.843
flat angles C4'-P-C4' energy: -16.461
flat angles P-C4'-P energy: -11.949
tors. eta vs tors. theta energy: -14.702
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -340.358925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.358925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.373066 (E_RNA)
where:
Base-Base interactions energy: -244.475
where: short stacking energy: -104.216
Base-Backbone interact. energy: -0.776
local terms energy: -95.121606
where:
bonds (distance) C4'-P energy: -18.880
bonds (distance) P-C4' energy: -17.517
flat angles C4'-P-C4' energy: -21.766
flat angles P-C4'-P energy: -13.073
tors. eta vs tors. theta energy: -23.886
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: 8
=====================================
Write number: 378
Temperature: 0.964286
Total energy: -329.101117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.101117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.271606 (E_RNA)
where:
Base-Base interactions energy: -236.211
where: short stacking energy: -91.288
Base-Backbone interact. energy: -1.183
local terms energy: -91.877751
where:
bonds (distance) C4'-P energy: -17.992
bonds (distance) P-C4' energy: -15.142
flat angles C4'-P-C4' energy: -22.174
flat angles P-C4'-P energy: -15.730
tors. eta vs tors. theta energy: -20.840
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 378
Temperature: 1.028571
Total energy: -304.681753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.681753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.741731 (E_RNA)
where:
Base-Base interactions energy: -220.969
where: short stacking energy: -74.193
Base-Backbone interact. energy: -0.926
local terms energy: -82.847293
where:
bonds (distance) C4'-P energy: -13.944
bonds (distance) P-C4' energy: -18.716
flat angles C4'-P-C4' energy: -22.613
flat angles P-C4'-P energy: -13.250
tors. eta vs tors. theta energy: -14.324
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: 6
=====================================
Write number: 378
Temperature: 1.092857
Total energy: -310.536923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.536923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.776493 (E_RNA)
where:
Base-Base interactions energy: -217.847
where: short stacking energy: -90.739
Base-Backbone interact. energy: -0.781
local terms energy: -92.148831
where:
bonds (distance) C4'-P energy: -17.683
bonds (distance) P-C4' energy: -17.145
flat angles C4'-P-C4' energy: -19.657
flat angles P-C4'-P energy: -13.541
tors. eta vs tors. theta energy: -24.122
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: 5
=====================================
Write number: 378
Temperature: 1.157143
Total energy: -293.699477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.699477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.737878 (E_RNA)
where:
Base-Base interactions energy: -213.214
where: short stacking energy: -81.362
Base-Backbone interact. energy: -0.436
local terms energy: -80.088454
where:
bonds (distance) C4'-P energy: -15.006
bonds (distance) P-C4' energy: -17.653
flat angles C4'-P-C4' energy: -12.540
flat angles P-C4'-P energy: -14.391
tors. eta vs tors. theta energy: -20.499
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 378
Temperature: 1.221429
Total energy: -272.208223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.208223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.308350 (E_RNA)
where:
Base-Base interactions energy: -195.669
where: short stacking energy: -69.529
Base-Backbone interact. energy: 2.083
local terms energy: -78.722459
where:
bonds (distance) C4'-P energy: -15.795
bonds (distance) P-C4' energy: -19.048
flat angles C4'-P-C4' energy: -18.210
flat angles P-C4'-P energy: -10.212
tors. eta vs tors. theta energy: -15.458
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: 2
=====================================
Write number: 378
Temperature: 1.285714
Total energy: -266.737438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.737438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.824209 (E_RNA)
where:
Base-Base interactions energy: -188.460
where: short stacking energy: -70.690
Base-Backbone interact. energy: 0.501
local terms energy: -78.865141
where:
bonds (distance) C4'-P energy: -19.062
bonds (distance) P-C4' energy: -16.975
flat angles C4'-P-C4' energy: -18.043
flat angles P-C4'-P energy: -10.381
tors. eta vs tors. theta energy: -14.404
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: 7
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -243.255801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.255801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.400493 (E_RNA)
where:
Base-Base interactions energy: -173.210
where: short stacking energy: -65.620
Base-Backbone interact. energy: 1.634
local terms energy: -71.824072
where:
bonds (distance) C4'-P energy: -15.053
bonds (distance) P-C4' energy: -20.097
flat angles C4'-P-C4' energy: -15.809
flat angles P-C4'-P energy: -10.803
tors. eta vs tors. theta energy: -10.061
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: 1
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -337.878543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.878543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.903097 (E_RNA)
where:
Base-Base interactions energy: -242.352
where: short stacking energy: -96.750
Base-Backbone interact. energy: -0.335
local terms energy: -95.215442
where:
bonds (distance) C4'-P energy: -20.125
bonds (distance) P-C4' energy: -18.718
flat angles C4'-P-C4' energy: -21.325
flat angles P-C4'-P energy: -12.004
tors. eta vs tors. theta energy: -23.043
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: 379
Temperature: 0.964286
Total energy: -338.192464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.192464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.335247 (E_RNA)
where:
Base-Base interactions energy: -253.747
where: short stacking energy: -104.083
Base-Backbone interact. energy: -0.558
local terms energy: -84.029969
where:
bonds (distance) C4'-P energy: -13.096
bonds (distance) P-C4' energy: -15.162
flat angles C4'-P-C4' energy: -17.206
flat angles P-C4'-P energy: -13.210
tors. eta vs tors. theta energy: -25.356
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 379
Temperature: 1.028571
Total energy: -305.984160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.984160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.178094 (E_RNA)
where:
Base-Base interactions energy: -226.369
where: short stacking energy: -79.648
Base-Backbone interact. energy: -0.460
local terms energy: -79.349582
where:
bonds (distance) C4'-P energy: -17.307
bonds (distance) P-C4' energy: -17.927
flat angles C4'-P-C4' energy: -14.643
flat angles P-C4'-P energy: -11.440
tors. eta vs tors. theta energy: -18.032
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: 6
=====================================
Write number: 379
Temperature: 1.092857
Total energy: -300.107542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.107542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.117341 (E_RNA)
where:
Base-Base interactions energy: -214.574
where: short stacking energy: -79.973
Base-Backbone interact. energy: -0.370
local terms energy: -85.173616
where:
bonds (distance) C4'-P energy: -16.454
bonds (distance) P-C4' energy: -23.265
flat angles C4'-P-C4' energy: -12.619
flat angles P-C4'-P energy: -12.488
tors. eta vs tors. theta energy: -20.348
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: 5
=====================================
Write number: 379
Temperature: 1.157143
Total energy: -293.917467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.917467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.141864 (E_RNA)
where:
Base-Base interactions energy: -208.507
where: short stacking energy: -80.805
Base-Backbone interact. energy: -1.217
local terms energy: -84.417201
where:
bonds (distance) C4'-P energy: -16.759
bonds (distance) P-C4' energy: -14.532
flat angles C4'-P-C4' energy: -16.684
flat angles P-C4'-P energy: -15.717
tors. eta vs tors. theta energy: -20.725
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 379
Temperature: 1.221429
Total energy: -279.396719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.396719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.461876 (E_RNA)
where:
Base-Base interactions energy: -207.447
where: short stacking energy: -72.661
Base-Backbone interact. energy: 4.450
local terms energy: -76.465205
where:
bonds (distance) C4'-P energy: -14.698
bonds (distance) P-C4' energy: -16.301
flat angles C4'-P-C4' energy: -13.468
flat angles P-C4'-P energy: -15.806
tors. eta vs tors. theta energy: -16.192
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 379
Temperature: 1.285714
Total energy: -262.048034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.048034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.407446 (E_RNA)
where:
Base-Base interactions energy: -196.700
where: short stacking energy: -68.401
Base-Backbone interact. energy: 0.205
local terms energy: -65.912858
where:
bonds (distance) C4'-P energy: -18.055
bonds (distance) P-C4' energy: -15.625
flat angles C4'-P-C4' energy: -11.184
flat angles P-C4'-P energy: -10.179
tors. eta vs tors. theta energy: -10.869
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: 7
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -240.383152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.383152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.459725 (E_RNA)
where:
Base-Base interactions energy: -177.170
where: short stacking energy: -61.918
Base-Backbone interact. energy: -1.318
local terms energy: -61.971809
where:
bonds (distance) C4'-P energy: -4.085
bonds (distance) P-C4' energy: -12.915
flat angles C4'-P-C4' energy: -22.109
flat angles P-C4'-P energy: -8.725
tors. eta vs tors. theta energy: -14.137
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: 8
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -347.870983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.870983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.926208 (E_RNA)
where:
Base-Base interactions energy: -252.007
where: short stacking energy: -102.231
Base-Backbone interact. energy: -1.021
local terms energy: -94.897823
where:
bonds (distance) C4'-P energy: -19.489
bonds (distance) P-C4' energy: -17.027
flat angles C4'-P-C4' energy: -20.231
flat angles P-C4'-P energy: -13.110
tors. eta vs tors. theta energy: -25.042
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: 380
Temperature: 0.964286
Total energy: -329.577120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.577120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.638896 (E_RNA)
where:
Base-Base interactions energy: -238.956
where: short stacking energy: -97.737
Base-Backbone interact. energy: -0.442
local terms energy: -90.241454
where:
bonds (distance) C4'-P energy: -15.875
bonds (distance) P-C4' energy: -16.615
flat angles C4'-P-C4' energy: -23.269
flat angles P-C4'-P energy: -12.915
tors. eta vs tors. theta energy: -21.568
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: 6
=====================================
Write number: 380
Temperature: 1.028571
Total energy: -307.479254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.479254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.626977 (E_RNA)
where:
Base-Base interactions energy: -219.158
where: short stacking energy: -86.586
Base-Backbone interact. energy: -0.322
local terms energy: -88.147111
where:
bonds (distance) C4'-P energy: -14.714
bonds (distance) P-C4' energy: -20.545
flat angles C4'-P-C4' energy: -18.345
flat angles P-C4'-P energy: -14.760
tors. eta vs tors. theta energy: -19.783
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 380
Temperature: 1.092857
Total energy: -307.864835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.864835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.997770 (E_RNA)
where:
Base-Base interactions energy: -224.184
where: short stacking energy: -87.116
Base-Backbone interact. energy: -0.458
local terms energy: -83.355500
where:
bonds (distance) C4'-P energy: -15.274
bonds (distance) P-C4' energy: -11.925
flat angles C4'-P-C4' energy: -20.672
flat angles P-C4'-P energy: -14.141
tors. eta vs tors. theta energy: -21.344
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: 2
=====================================
Write number: 380
Temperature: 1.157143
Total energy: -303.707650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.707650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.862283 (E_RNA)
where:
Base-Base interactions energy: -222.199
where: short stacking energy: -91.977
Base-Backbone interact. energy: -1.117
local terms energy: -80.546328
where:
bonds (distance) C4'-P energy: -17.600
bonds (distance) P-C4' energy: -20.490
flat angles C4'-P-C4' energy: -14.820
flat angles P-C4'-P energy: -7.483
tors. eta vs tors. theta energy: -20.153
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 380
Temperature: 1.221429
Total energy: -280.623441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.623441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.812075 (E_RNA)
where:
Base-Base interactions energy: -210.774
where: short stacking energy: -70.283
Base-Backbone interact. energy: -0.612
local terms energy: -69.426272
where:
bonds (distance) C4'-P energy: -11.167
bonds (distance) P-C4' energy: -13.691
flat angles C4'-P-C4' energy: -15.794
flat angles P-C4'-P energy: -11.081
tors. eta vs tors. theta energy: -17.694
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 380
Temperature: 1.285714
Total energy: -230.226339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.226339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.307154 (E_RNA)
where:
Base-Base interactions energy: -175.529
where: short stacking energy: -60.164
Base-Backbone interact. energy: 3.679
local terms energy: -58.456386
where:
bonds (distance) C4'-P energy: -16.355
bonds (distance) P-C4' energy: -11.081
flat angles C4'-P-C4' energy: -13.019
flat angles P-C4'-P energy: -8.656
tors. eta vs tors. theta energy: -9.346
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: 4
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -244.312183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.312183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.318942 (E_RNA)
where:
Base-Base interactions energy: -175.998
where: short stacking energy: -60.145
Base-Backbone interact. energy: 0.084
local terms energy: -68.405056
where:
bonds (distance) C4'-P energy: -14.109
bonds (distance) P-C4' energy: -16.764
flat angles C4'-P-C4' energy: -10.981
flat angles P-C4'-P energy: -13.700
tors. eta vs tors. theta energy: -12.850
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -351.045414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.045414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.110315 (E_RNA)
where:
Base-Base interactions energy: -253.062
where: short stacking energy: -94.801
Base-Backbone interact. energy: -0.429
local terms energy: -97.618875
where:
bonds (distance) C4'-P energy: -13.382
bonds (distance) P-C4' energy: -22.409
flat angles C4'-P-C4' energy: -20.202
flat angles P-C4'-P energy: -17.652
tors. eta vs tors. theta energy: -23.974
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: 1
=====================================
Write number: 381
Temperature: 0.964286
Total energy: -324.886545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.886545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.987090 (E_RNA)
where:
Base-Base interactions energy: -224.017
where: short stacking energy: -93.355
Base-Backbone interact. energy: -0.437
local terms energy: -100.533023
where:
bonds (distance) C4'-P energy: -18.838
bonds (distance) P-C4' energy: -24.653
flat angles C4'-P-C4' energy: -19.827
flat angles P-C4'-P energy: -14.549
tors. eta vs tors. theta energy: -22.666
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 381
Temperature: 1.028571
Total energy: -313.105160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.105160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.263001 (E_RNA)
where:
Base-Base interactions energy: -223.105
where: short stacking energy: -91.381
Base-Backbone interact. energy: -0.277
local terms energy: -89.880470
where:
bonds (distance) C4'-P energy: -20.507
bonds (distance) P-C4' energy: -16.488
flat angles C4'-P-C4' energy: -18.603
flat angles P-C4'-P energy: -13.410
tors. eta vs tors. theta energy: -20.872
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: 3
=====================================
Write number: 381
Temperature: 1.092857
Total energy: -310.401880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.401880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.694991 (E_RNA)
where:
Base-Base interactions energy: -223.476
where: short stacking energy: -93.540
Base-Backbone interact. energy: 0.174
local terms energy: -87.392933
where:
bonds (distance) C4'-P energy: -16.024
bonds (distance) P-C4' energy: -16.614
flat angles C4'-P-C4' energy: -19.764
flat angles P-C4'-P energy: -10.564
tors. eta vs tors. theta energy: -24.427
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 381
Temperature: 1.157143
Total energy: -292.915350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.915350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.975183 (E_RNA)
where:
Base-Base interactions energy: -218.230
where: short stacking energy: -84.267
Base-Backbone interact. energy: -0.638
local terms energy: -74.107412
where:
bonds (distance) C4'-P energy: -14.382
bonds (distance) P-C4' energy: -15.198
flat angles C4'-P-C4' energy: -17.796
flat angles P-C4'-P energy: -8.732
tors. eta vs tors. theta energy: -18.000
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 381
Temperature: 1.221429
Total energy: -294.859417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.859417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.988470 (E_RNA)
where:
Base-Base interactions energy: -215.295
where: short stacking energy: -80.388
Base-Backbone interact. energy: -0.360
local terms energy: -79.333259
where:
bonds (distance) C4'-P energy: -14.492
bonds (distance) P-C4' energy: -19.919
flat angles C4'-P-C4' energy: -17.353
flat angles P-C4'-P energy: -10.060
tors. eta vs tors. theta energy: -17.509
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: 7
=====================================
Write number: 381
Temperature: 1.285714
Total energy: -235.433621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.433621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.470239 (E_RNA)
where:
Base-Base interactions energy: -173.311
where: short stacking energy: -67.870
Base-Backbone interact. energy: -0.647
local terms energy: -61.512267
where:
bonds (distance) C4'-P energy: -15.530
bonds (distance) P-C4' energy: -15.267
flat angles C4'-P-C4' energy: -14.638
flat angles P-C4'-P energy: -2.537
tors. eta vs tors. theta energy: -13.539
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -259.025086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.025086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.066319 (E_RNA)
where:
Base-Base interactions energy: -187.807
where: short stacking energy: -69.974
Base-Backbone interact. energy: -1.243
local terms energy: -70.016604
where:
bonds (distance) C4'-P energy: -9.958
bonds (distance) P-C4' energy: -20.923
flat angles C4'-P-C4' energy: -15.601
flat angles P-C4'-P energy: -11.633
tors. eta vs tors. theta energy: -11.901
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: 8
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -348.150961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.150961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.150961 (E_RNA)
where:
Base-Base interactions energy: -253.780
where: short stacking energy: -99.542
Base-Backbone interact. energy: 0.271
local terms energy: -94.641191
where:
bonds (distance) C4'-P energy: -15.605
bonds (distance) P-C4' energy: -19.298
flat angles C4'-P-C4' energy: -16.620
flat angles P-C4'-P energy: -18.382
tors. eta vs tors. theta energy: -24.736
Dist. restrs. and SS energy: 0.000 (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: 382
Temperature: 0.964286
Total energy: -331.606028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.606028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.662528 (E_RNA)
where:
Base-Base interactions energy: -240.855
where: short stacking energy: -100.766
Base-Backbone interact. energy: 0.460
local terms energy: -91.267707
where:
bonds (distance) C4'-P energy: -17.005
bonds (distance) P-C4' energy: -18.971
flat angles C4'-P-C4' energy: -16.559
flat angles P-C4'-P energy: -14.708
tors. eta vs tors. theta energy: -24.025
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 382
Temperature: 1.028571
Total energy: -312.059180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.059180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.258246 (E_RNA)
where:
Base-Base interactions energy: -222.299
where: short stacking energy: -90.397
Base-Backbone interact. energy: 0.015
local terms energy: -89.974698
where:
bonds (distance) C4'-P energy: -20.720
bonds (distance) P-C4' energy: -16.578
flat angles C4'-P-C4' energy: -20.800
flat angles P-C4'-P energy: -14.606
tors. eta vs tors. theta energy: -17.271
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: 6
=====================================
Write number: 382
Temperature: 1.092857
Total energy: -297.162267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.162267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.801085 (E_RNA)
where:
Base-Base interactions energy: -207.766
where: short stacking energy: -82.683
Base-Backbone interact. energy: -1.068
local terms energy: -88.966986
where:
bonds (distance) C4'-P energy: -19.827
bonds (distance) P-C4' energy: -20.060
flat angles C4'-P-C4' energy: -20.881
flat angles P-C4'-P energy: -11.727
tors. eta vs tors. theta energy: -16.473
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 382
Temperature: 1.157143
Total energy: -284.654104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.654104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.756712 (E_RNA)
where:
Base-Base interactions energy: -197.868
where: short stacking energy: -79.824
Base-Backbone interact. energy: -1.071
local terms energy: -85.817480
where:
bonds (distance) C4'-P energy: -17.985
bonds (distance) P-C4' energy: -20.023
flat angles C4'-P-C4' energy: -20.496
flat angles P-C4'-P energy: -11.594
tors. eta vs tors. theta energy: -15.719
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: 382
Temperature: 1.221429
Total energy: -281.654339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.654339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.864558 (E_RNA)
where:
Base-Base interactions energy: -199.051
where: short stacking energy: -75.171
Base-Backbone interact. energy: 0.245
local terms energy: -83.058432
where:
bonds (distance) C4'-P energy: -16.830
bonds (distance) P-C4' energy: -23.687
flat angles C4'-P-C4' energy: -10.395
flat angles P-C4'-P energy: -14.215
tors. eta vs tors. theta energy: -17.931
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 382
Temperature: 1.285714
Total energy: -258.078311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.078311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.301810 (E_RNA)
where:
Base-Base interactions energy: -177.946
where: short stacking energy: -65.174
Base-Backbone interact. energy: 0.182
local terms energy: -80.537692
where:
bonds (distance) C4'-P energy: -16.872
bonds (distance) P-C4' energy: -19.782
flat angles C4'-P-C4' energy: -18.254
flat angles P-C4'-P energy: -13.680
tors. eta vs tors. theta energy: -11.950
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -223.435186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.435186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.698232 (E_RNA)
where:
Base-Base interactions energy: -149.116
where: short stacking energy: -56.322
Base-Backbone interact. energy: -1.292
local terms energy: -73.289505
where:
bonds (distance) C4'-P energy: -14.023
bonds (distance) P-C4' energy: -19.020
flat angles C4'-P-C4' energy: -14.439
flat angles P-C4'-P energy: -14.368
tors. eta vs tors. theta energy: -11.440
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: 8
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -346.521606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.521606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.593986 (E_RNA)
where:
Base-Base interactions energy: -248.835
where: short stacking energy: -98.724
Base-Backbone interact. energy: 1.048
local terms energy: -98.807135
where:
bonds (distance) C4'-P energy: -18.027
bonds (distance) P-C4' energy: -19.969
flat angles C4'-P-C4' energy: -22.238
flat angles P-C4'-P energy: -16.040
tors. eta vs tors. theta energy: -22.533
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: 3
=====================================
Write number: 383
Temperature: 0.964286
Total energy: -318.079172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.079172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.116234 (E_RNA)
where:
Base-Base interactions energy: -225.500
where: short stacking energy: -78.122
Base-Backbone interact. energy: 1.132
local terms energy: -93.747919
where:
bonds (distance) C4'-P energy: -15.889
bonds (distance) P-C4' energy: -21.897
flat angles C4'-P-C4' energy: -24.224
flat angles P-C4'-P energy: -12.494
tors. eta vs tors. theta energy: -19.244
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: 1
=====================================
Write number: 383
Temperature: 1.028571
Total energy: -335.255810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.255810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.378611 (E_RNA)
where:
Base-Base interactions energy: -241.033
where: short stacking energy: -94.040
Base-Backbone interact. energy: -0.095
local terms energy: -94.250536
where:
bonds (distance) C4'-P energy: -18.394
bonds (distance) P-C4' energy: -23.155
flat angles C4'-P-C4' energy: -21.706
flat angles P-C4'-P energy: -8.436
tors. eta vs tors. theta energy: -22.559
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: 2
=====================================
Write number: 383
Temperature: 1.092857
Total energy: -298.222663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.222663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.439107 (E_RNA)
where:
Base-Base interactions energy: -212.777
where: short stacking energy: -82.361
Base-Backbone interact. energy: -0.299
local terms energy: -85.363005
where:
bonds (distance) C4'-P energy: -16.531
bonds (distance) P-C4' energy: -17.561
flat angles C4'-P-C4' energy: -22.374
flat angles P-C4'-P energy: -9.898
tors. eta vs tors. theta energy: -18.999
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: 6
=====================================
Write number: 383
Temperature: 1.157143
Total energy: -293.195351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.195351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.327681 (E_RNA)
where:
Base-Base interactions energy: -209.225
where: short stacking energy: -74.754
Base-Backbone interact. energy: -0.577
local terms energy: -83.526061
where:
bonds (distance) C4'-P energy: -16.251
bonds (distance) P-C4' energy: -15.352
flat angles C4'-P-C4' energy: -22.567
flat angles P-C4'-P energy: -10.531
tors. eta vs tors. theta energy: -18.826
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 383
Temperature: 1.221429
Total energy: -293.501171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.501171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.617754 (E_RNA)
where:
Base-Base interactions energy: -205.260
where: short stacking energy: -71.398
Base-Backbone interact. energy: -0.904
local terms energy: -87.453898
where:
bonds (distance) C4'-P energy: -18.093
bonds (distance) P-C4' energy: -16.016
flat angles C4'-P-C4' energy: -19.258
flat angles P-C4'-P energy: -13.668
tors. eta vs tors. theta energy: -20.419
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: 4
=====================================
Write number: 383
Temperature: 1.285714
Total energy: -273.275573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.275573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.311439 (E_RNA)
where:
Base-Base interactions energy: -205.890
where: short stacking energy: -76.772
Base-Backbone interact. energy: -0.429
local terms energy: -66.991544
where:
bonds (distance) C4'-P energy: -14.321
bonds (distance) P-C4' energy: -12.745
flat angles C4'-P-C4' energy: -15.001
flat angles P-C4'-P energy: -6.859
tors. eta vs tors. theta energy: -18.066
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -211.907935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.907935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.988085 (E_RNA)
where:
Base-Base interactions energy: -147.854
where: short stacking energy: -55.564
Base-Backbone interact. energy: -0.504
local terms energy: -64.630233
where:
bonds (distance) C4'-P energy: -10.541
bonds (distance) P-C4' energy: -20.576
flat angles C4'-P-C4' energy: -17.144
flat angles P-C4'-P energy: -6.789
tors. eta vs tors. theta energy: -9.580
Dist. restrs. and SS energy: 1.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -339.179995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.179995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.248839 (E_RNA)
where:
Base-Base interactions energy: -247.918
where: short stacking energy: -102.056
Base-Backbone interact. energy: 0.702
local terms energy: -92.032100
where:
bonds (distance) C4'-P energy: -15.659
bonds (distance) P-C4' energy: -22.575
flat angles C4'-P-C4' energy: -14.731
flat angles P-C4'-P energy: -14.885
tors. eta vs tors. theta energy: -24.182
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: 3
=====================================
Write number: 384
Temperature: 0.964286
Total energy: -303.108020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.108020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.165834 (E_RNA)
where:
Base-Base interactions energy: -220.485
where: short stacking energy: -76.324
Base-Backbone interact. energy: -0.355
local terms energy: -82.326498
where:
bonds (distance) C4'-P energy: -18.167
bonds (distance) P-C4' energy: -13.338
flat angles C4'-P-C4' energy: -18.316
flat angles P-C4'-P energy: -12.495
tors. eta vs tors. theta energy: -20.010
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: 2
=====================================
Write number: 384
Temperature: 1.028571
Total energy: -307.356491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.356491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.391089 (E_RNA)
where:
Base-Base interactions energy: -220.568
where: short stacking energy: -87.269
Base-Backbone interact. energy: 4.124
local terms energy: -90.946714
where:
bonds (distance) C4'-P energy: -20.784
bonds (distance) P-C4' energy: -19.390
flat angles C4'-P-C4' energy: -18.403
flat angles P-C4'-P energy: -12.716
tors. eta vs tors. theta energy: -19.653
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 384
Temperature: 1.092857
Total energy: -321.943622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.943622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.989894 (E_RNA)
where:
Base-Base interactions energy: -236.184
where: short stacking energy: -87.378
Base-Backbone interact. energy: -0.447
local terms energy: -85.358531
where:
bonds (distance) C4'-P energy: -17.241
bonds (distance) P-C4' energy: -9.871
flat angles C4'-P-C4' energy: -19.429
flat angles P-C4'-P energy: -16.492
tors. eta vs tors. theta energy: -22.326
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: 384
Temperature: 1.157143
Total energy: -301.293599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.293599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.338141 (E_RNA)
where:
Base-Base interactions energy: -210.778
where: short stacking energy: -73.651
Base-Backbone interact. energy: -0.938
local terms energy: -89.622494
where:
bonds (distance) C4'-P energy: -19.381
bonds (distance) P-C4' energy: -17.866
flat angles C4'-P-C4' energy: -15.812
flat angles P-C4'-P energy: -15.489
tors. eta vs tors. theta energy: -21.074
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: 384
Temperature: 1.221429
Total energy: -279.775189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.775189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.928371 (E_RNA)
where:
Base-Base interactions energy: -196.452
where: short stacking energy: -78.933
Base-Backbone interact. energy: 0.479
local terms energy: -83.955134
where:
bonds (distance) C4'-P energy: -19.918
bonds (distance) P-C4' energy: -18.010
flat angles C4'-P-C4' energy: -20.281
flat angles P-C4'-P energy: -10.057
tors. eta vs tors. theta energy: -15.689
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: 384
Temperature: 1.285714
Total energy: -259.864044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.864044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.927144 (E_RNA)
where:
Base-Base interactions energy: -183.601
where: short stacking energy: -60.842
Base-Backbone interact. energy: 0.241
local terms energy: -76.567861
where:
bonds (distance) C4'-P energy: -18.858
bonds (distance) P-C4' energy: -17.890
flat angles C4'-P-C4' energy: -18.318
flat angles P-C4'-P energy: -9.288
tors. eta vs tors. theta energy: -12.214
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: 7
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -187.946840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.946840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.629066 (E_RNA)
where:
Base-Base interactions energy: -127.710
where: short stacking energy: -50.175
Base-Backbone interact. energy: -0.647
local terms energy: -62.271334
where:
bonds (distance) C4'-P energy: -20.879
bonds (distance) P-C4' energy: -13.353
flat angles C4'-P-C4' energy: -14.425
flat angles P-C4'-P energy: -8.609
tors. eta vs tors. theta energy: -5.005
Dist. restrs. and SS energy: 2.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -342.670235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.670235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.799022 (E_RNA)
where:
Base-Base interactions energy: -242.591
where: short stacking energy: -96.112
Base-Backbone interact. energy: -0.080
local terms energy: -100.128121
where:
bonds (distance) C4'-P energy: -22.369
bonds (distance) P-C4' energy: -16.090
flat angles C4'-P-C4' energy: -23.431
flat angles P-C4'-P energy: -15.753
tors. eta vs tors. theta energy: -22.484
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 385
Temperature: 0.964286
Total energy: -318.514008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.514008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.556611 (E_RNA)
where:
Base-Base interactions energy: -225.258
where: short stacking energy: -90.001
Base-Backbone interact. energy: -1.702
local terms energy: -91.596847
where:
bonds (distance) C4'-P energy: -21.873
bonds (distance) P-C4' energy: -18.208
flat angles C4'-P-C4' energy: -19.842
flat angles P-C4'-P energy: -12.048
tors. eta vs tors. theta energy: -19.626
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: 2
=====================================
Write number: 385
Temperature: 1.028571
Total energy: -302.145379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.145379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.145697 (E_RNA)
where:
Base-Base interactions energy: -215.445
where: short stacking energy: -79.645
Base-Backbone interact. energy: -0.940
local terms energy: -85.760577
where:
bonds (distance) C4'-P energy: -18.124
bonds (distance) P-C4' energy: -22.607
flat angles C4'-P-C4' energy: -18.565
flat angles P-C4'-P energy: -9.913
tors. eta vs tors. theta energy: -16.551
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 385
Temperature: 1.092857
Total energy: -300.839887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.839887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.901871 (E_RNA)
where:
Base-Base interactions energy: -219.067
where: short stacking energy: -83.095
Base-Backbone interact. energy: 0.257
local terms energy: -82.091641
where:
bonds (distance) C4'-P energy: -14.602
bonds (distance) P-C4' energy: -19.493
flat angles C4'-P-C4' energy: -16.739
flat angles P-C4'-P energy: -11.562
tors. eta vs tors. theta energy: -19.696
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 385
Temperature: 1.157143
Total energy: -311.704243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.704243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.813267 (E_RNA)
where:
Base-Base interactions energy: -224.888
where: short stacking energy: -84.234
Base-Backbone interact. energy: -0.243
local terms energy: -86.682222
where:
bonds (distance) C4'-P energy: -18.929
bonds (distance) P-C4' energy: -19.618
flat angles C4'-P-C4' energy: -16.238
flat angles P-C4'-P energy: -11.457
tors. eta vs tors. theta energy: -20.439
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: 385
Temperature: 1.221429
Total energy: -285.109677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.109677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.313222 (E_RNA)
where:
Base-Base interactions energy: -199.972
where: short stacking energy: -76.277
Base-Backbone interact. energy: 0.847
local terms energy: -86.187843
where:
bonds (distance) C4'-P energy: -17.856
bonds (distance) P-C4' energy: -17.568
flat angles C4'-P-C4' energy: -19.113
flat angles P-C4'-P energy: -14.808
tors. eta vs tors. theta energy: -16.843
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: 7, replica: 4
=====================================
Write number: 385
Temperature: 1.285714
Total energy: -260.507828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.507828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.741604 (E_RNA)
where:
Base-Base interactions energy: -194.427
where: short stacking energy: -77.122
Base-Backbone interact. energy: -0.599
local terms energy: -65.716234
where:
bonds (distance) C4'-P energy: -7.739
bonds (distance) P-C4' energy: -15.148
flat angles C4'-P-C4' energy: -15.881
flat angles P-C4'-P energy: -10.766
tors. eta vs tors. theta energy: -16.181
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: 8, replica: 7
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -220.963314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.963314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.377875 (E_RNA)
where:
Base-Base interactions energy: -145.894
where: short stacking energy: -56.900
Base-Backbone interact. energy: -1.541
local terms energy: -73.943280
where:
bonds (distance) C4'-P energy: -17.898
bonds (distance) P-C4' energy: -16.209
flat angles C4'-P-C4' energy: -19.053
flat angles P-C4'-P energy: -10.367
tors. eta vs tors. theta energy: -10.416
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: 1, replica: 8
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -342.949745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.949745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.055132 (E_RNA)
where:
Base-Base interactions energy: -242.850
where: short stacking energy: -96.064
Base-Backbone interact. energy: -0.269
local terms energy: -99.937022
where:
bonds (distance) C4'-P energy: -21.104
bonds (distance) P-C4' energy: -17.814
flat angles C4'-P-C4' energy: -22.574
flat angles P-C4'-P energy: -15.686
tors. eta vs tors. theta energy: -22.759
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: 3
=====================================
Write number: 386
Temperature: 0.964286
Total energy: -312.461234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.461234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.732130 (E_RNA)
where:
Base-Base interactions energy: -218.212
where: short stacking energy: -81.096
Base-Backbone interact. energy: -0.450
local terms energy: -94.070200
where:
bonds (distance) C4'-P energy: -20.784
bonds (distance) P-C4' energy: -21.231
flat angles C4'-P-C4' energy: -21.796
flat angles P-C4'-P energy: -11.156
tors. eta vs tors. theta energy: -19.103
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: 3, replica: 5
=====================================
Write number: 386
Temperature: 1.028571
Total energy: -313.276550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.276550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.402166 (E_RNA)
where:
Base-Base interactions energy: -220.409
where: short stacking energy: -79.870
Base-Backbone interact. energy: -0.625
local terms energy: -92.368707
where:
bonds (distance) C4'-P energy: -14.292
bonds (distance) P-C4' energy: -18.640
flat angles C4'-P-C4' energy: -20.277
flat angles P-C4'-P energy: -14.316
tors. eta vs tors. theta energy: -24.844
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: 2
=====================================
Write number: 386
Temperature: 1.092857
Total energy: -317.235776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.235776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.443280 (E_RNA)
where:
Base-Base interactions energy: -231.776
where: short stacking energy: -88.845
Base-Backbone interact. energy: 0.331
local terms energy: -85.997477
where:
bonds (distance) C4'-P energy: -20.349
bonds (distance) P-C4' energy: -17.655
flat angles C4'-P-C4' energy: -17.083
flat angles P-C4'-P energy: -11.717
tors. eta vs tors. theta energy: -19.194
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 386
Temperature: 1.157143
Total energy: -288.507011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.507011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.698701 (E_RNA)
where:
Base-Base interactions energy: -202.011
where: short stacking energy: -73.034
Base-Backbone interact. energy: -0.412
local terms energy: -86.275691
where:
bonds (distance) C4'-P energy: -22.606
bonds (distance) P-C4' energy: -14.385
flat angles C4'-P-C4' energy: -21.346
flat angles P-C4'-P energy: -12.304
tors. eta vs tors. theta energy: -15.634
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 386
Temperature: 1.221429
Total energy: -288.493765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.493765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.680755 (E_RNA)
where:
Base-Base interactions energy: -207.120
where: short stacking energy: -77.508
Base-Backbone interact. energy: 1.946
local terms energy: -83.506646
where:
bonds (distance) C4'-P energy: -18.941
bonds (distance) P-C4' energy: -16.685
flat angles C4'-P-C4' energy: -18.590
flat angles P-C4'-P energy: -13.712
tors. eta vs tors. theta energy: -15.578
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 386
Temperature: 1.285714
Total energy: -259.482812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.482812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.573175 (E_RNA)
where:
Base-Base interactions energy: -177.657
where: short stacking energy: -63.272
Base-Backbone interact. energy: 1.055
local terms energy: -82.971067
where:
bonds (distance) C4'-P energy: -18.779
bonds (distance) P-C4' energy: -20.933
flat angles C4'-P-C4' energy: -17.992
flat angles P-C4'-P energy: -16.326
tors. eta vs tors. theta energy: -8.941
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -225.382405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.382405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.614988 (E_RNA)
where:
Base-Base interactions energy: -158.029
where: short stacking energy: -52.241
Base-Backbone interact. energy: -0.165
local terms energy: -67.421240
where:
bonds (distance) C4'-P energy: -15.952
bonds (distance) P-C4' energy: -18.598
flat angles C4'-P-C4' energy: -19.432
flat angles P-C4'-P energy: -5.973
tors. eta vs tors. theta energy: -7.466
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -338.083486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.083486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.274195 (E_RNA)
where:
Base-Base interactions energy: -233.695
where: short stacking energy: -91.301
Base-Backbone interact. energy: -0.433
local terms energy: -104.145806
where:
bonds (distance) C4'-P energy: -18.866
bonds (distance) P-C4' energy: -21.816
flat angles C4'-P-C4' energy: -23.572
flat angles P-C4'-P energy: -14.463
tors. eta vs tors. theta energy: -25.429
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 387
Temperature: 0.964286
Total energy: -321.565098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.565098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.597516 (E_RNA)
where:
Base-Base interactions energy: -228.193
where: short stacking energy: -90.621
Base-Backbone interact. energy: -0.656
local terms energy: -92.748033
where:
bonds (distance) C4'-P energy: -19.194
bonds (distance) P-C4' energy: -20.029
flat angles C4'-P-C4' energy: -18.875
flat angles P-C4'-P energy: -10.742
tors. eta vs tors. theta energy: -23.908
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: 5
=====================================
Write number: 387
Temperature: 1.028571
Total energy: -320.820601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.820601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.937181 (E_RNA)
where:
Base-Base interactions energy: -230.601
where: short stacking energy: -91.863
Base-Backbone interact. energy: -0.419
local terms energy: -89.916942
where:
bonds (distance) C4'-P energy: -18.231
bonds (distance) P-C4' energy: -20.281
flat angles C4'-P-C4' energy: -16.883
flat angles P-C4'-P energy: -14.051
tors. eta vs tors. theta energy: -20.471
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: 2
=====================================
Write number: 387
Temperature: 1.092857
Total energy: -310.062956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.062956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.386289 (E_RNA)
where:
Base-Base interactions energy: -234.277
where: short stacking energy: -83.781
Base-Backbone interact. energy: 0.165
local terms energy: -76.274524
where:
bonds (distance) C4'-P energy: -14.031
bonds (distance) P-C4' energy: -17.127
flat angles C4'-P-C4' energy: -17.747
flat angles P-C4'-P energy: -9.211
tors. eta vs tors. theta energy: -18.157
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 387
Temperature: 1.157143
Total energy: -285.867769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.867769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.890064 (E_RNA)
where:
Base-Base interactions energy: -204.148
where: short stacking energy: -70.570
Base-Backbone interact. energy: -0.268
local terms energy: -81.473954
where:
bonds (distance) C4'-P energy: -23.007
bonds (distance) P-C4' energy: -17.085
flat angles C4'-P-C4' energy: -14.055
flat angles P-C4'-P energy: -9.427
tors. eta vs tors. theta energy: -17.900
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 387
Temperature: 1.221429
Total energy: -252.545700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.545700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.667946 (E_RNA)
where:
Base-Base interactions energy: -191.989
where: short stacking energy: -70.274
Base-Backbone interact. energy: 4.096
local terms energy: -64.774879
where:
bonds (distance) C4'-P energy: -13.468
bonds (distance) P-C4' energy: -6.181
flat angles C4'-P-C4' energy: -21.211
flat angles P-C4'-P energy: -7.115
tors. eta vs tors. theta energy: -16.799
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: 7, replica: 1
=====================================
Write number: 387
Temperature: 1.285714
Total energy: -276.837679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.837679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.884024 (E_RNA)
where:
Base-Base interactions energy: -202.866
where: short stacking energy: -69.428
Base-Backbone interact. energy: 1.400
local terms energy: -75.418435
where:
bonds (distance) C4'-P energy: -13.940
bonds (distance) P-C4' energy: -23.303
flat angles C4'-P-C4' energy: -11.091
flat angles P-C4'-P energy: -14.322
tors. eta vs tors. theta energy: -12.762
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -233.413913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.413913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.699680 (E_RNA)
where:
Base-Base interactions energy: -168.489
where: short stacking energy: -57.307
Base-Backbone interact. energy: -0.425
local terms energy: -64.785567
where:
bonds (distance) C4'-P energy: -19.745
bonds (distance) P-C4' energy: -19.877
flat angles C4'-P-C4' energy: -13.276
flat angles P-C4'-P energy: -2.482
tors. eta vs tors. theta energy: -9.405
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -329.473074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.473074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.579974 (E_RNA)
where:
Base-Base interactions energy: -236.569
where: short stacking energy: -89.336
Base-Backbone interact. energy: -0.387
local terms energy: -92.624532
where:
bonds (distance) C4'-P energy: -18.624
bonds (distance) P-C4' energy: -20.880
flat angles C4'-P-C4' energy: -16.903
flat angles P-C4'-P energy: -15.192
tors. eta vs tors. theta energy: -21.025
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: 388
Temperature: 0.964286
Total energy: -331.443405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.443405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.512152 (E_RNA)
where:
Base-Base interactions energy: -243.988
where: short stacking energy: -96.801
Base-Backbone interact. energy: -0.164
local terms energy: -87.359253
where:
bonds (distance) C4'-P energy: -17.456
bonds (distance) P-C4' energy: -15.541
flat angles C4'-P-C4' energy: -20.735
flat angles P-C4'-P energy: -13.005
tors. eta vs tors. theta energy: -20.623
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: 388
Temperature: 1.028571
Total energy: -310.838444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.838444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.929294 (E_RNA)
where:
Base-Base interactions energy: -222.925
where: short stacking energy: -91.369
Base-Backbone interact. energy: -0.288
local terms energy: -87.715896
where:
bonds (distance) C4'-P energy: -15.516
bonds (distance) P-C4' energy: -16.454
flat angles C4'-P-C4' energy: -18.175
flat angles P-C4'-P energy: -13.888
tors. eta vs tors. theta energy: -23.682
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: 388
Temperature: 1.092857
Total energy: -298.426622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.426622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.681050 (E_RNA)
where:
Base-Base interactions energy: -210.664
where: short stacking energy: -75.964
Base-Backbone interact. energy: -0.266
local terms energy: -87.750399
where:
bonds (distance) C4'-P energy: -15.800
bonds (distance) P-C4' energy: -17.143
flat angles C4'-P-C4' energy: -19.784
flat angles P-C4'-P energy: -13.677
tors. eta vs tors. theta energy: -21.348
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: 6
=====================================
Write number: 388
Temperature: 1.157143
Total energy: -307.056200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.056200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.248845 (E_RNA)
where:
Base-Base interactions energy: -231.766
where: short stacking energy: -89.080
Base-Backbone interact. energy: 1.285
local terms energy: -76.767779
where:
bonds (distance) C4'-P energy: -19.025
bonds (distance) P-C4' energy: -15.326
flat angles C4'-P-C4' energy: -12.210
flat angles P-C4'-P energy: -13.644
tors. eta vs tors. theta energy: -16.563
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: 4
=====================================
Write number: 388
Temperature: 1.221429
Total energy: -270.966728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.966728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.207548 (E_RNA)
where:
Base-Base interactions energy: -189.492
where: short stacking energy: -74.764
Base-Backbone interact. energy: 1.217
local terms energy: -82.932471
where:
bonds (distance) C4'-P energy: -13.904
bonds (distance) P-C4' energy: -17.313
flat angles C4'-P-C4' energy: -18.398
flat angles P-C4'-P energy: -15.951
tors. eta vs tors. theta energy: -17.367
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 388
Temperature: 1.285714
Total energy: -289.348439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.348439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.462786 (E_RNA)
where:
Base-Base interactions energy: -204.877
where: short stacking energy: -76.047
Base-Backbone interact. energy: -0.118
local terms energy: -84.468091
where:
bonds (distance) C4'-P energy: -15.663
bonds (distance) P-C4' energy: -19.073
flat angles C4'-P-C4' energy: -19.391
flat angles P-C4'-P energy: -12.247
tors. eta vs tors. theta energy: -18.093
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -223.194157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.194157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.212948 (E_RNA)
where:
Base-Base interactions energy: -160.252
where: short stacking energy: -63.831
Base-Backbone interact. energy: -2.053
local terms energy: -60.907901
where:
bonds (distance) C4'-P energy: -19.116
bonds (distance) P-C4' energy: -9.076
flat angles C4'-P-C4' energy: -13.692
flat angles P-C4'-P energy: -6.993
tors. eta vs tors. theta energy: -12.031
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -330.144506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.144506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.195916 (E_RNA)
where:
Base-Base interactions energy: -230.120
where: short stacking energy: -92.697
Base-Backbone interact. energy: -0.610
local terms energy: -99.466076
where:
bonds (distance) C4'-P energy: -15.815
bonds (distance) P-C4' energy: -19.412
flat angles C4'-P-C4' energy: -22.548
flat angles P-C4'-P energy: -17.875
tors. eta vs tors. theta energy: -23.816
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: 389
Temperature: 0.964286
Total energy: -338.718971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.718971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.923213 (E_RNA)
where:
Base-Base interactions energy: -243.079
where: short stacking energy: -99.857
Base-Backbone interact. energy: 1.518
local terms energy: -97.362603
where:
bonds (distance) C4'-P energy: -19.064
bonds (distance) P-C4' energy: -19.253
flat angles C4'-P-C4' energy: -20.962
flat angles P-C4'-P energy: -15.365
tors. eta vs tors. theta energy: -22.719
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: 5
=====================================
Write number: 389
Temperature: 1.028571
Total energy: -303.600805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.600805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.701466 (E_RNA)
where:
Base-Base interactions energy: -209.917
where: short stacking energy: -79.786
Base-Backbone interact. energy: -0.291
local terms energy: -93.493572
where:
bonds (distance) C4'-P energy: -18.270
bonds (distance) P-C4' energy: -20.520
flat angles C4'-P-C4' energy: -21.703
flat angles P-C4'-P energy: -14.595
tors. eta vs tors. theta energy: -18.405
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: 6
=====================================
Write number: 389
Temperature: 1.092857
Total energy: -308.715969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.715969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.784864 (E_RNA)
where:
Base-Base interactions energy: -229.000
where: short stacking energy: -83.639
Base-Backbone interact. energy: -0.310
local terms energy: -79.474316
where:
bonds (distance) C4'-P energy: -9.986
bonds (distance) P-C4' energy: -18.815
flat angles C4'-P-C4' energy: -21.325
flat angles P-C4'-P energy: -11.748
tors. eta vs tors. theta energy: -17.600
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 389
Temperature: 1.157143
Total energy: -293.847202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.847202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.959021 (E_RNA)
where:
Base-Base interactions energy: -216.440
where: short stacking energy: -80.759
Base-Backbone interact. energy: -0.766
local terms energy: -76.752422
where:
bonds (distance) C4'-P energy: -15.052
bonds (distance) P-C4' energy: -16.728
flat angles C4'-P-C4' energy: -17.519
flat angles P-C4'-P energy: -8.943
tors. eta vs tors. theta energy: -18.511
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 389
Temperature: 1.221429
Total energy: -265.322997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.322997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.407680 (E_RNA)
where:
Base-Base interactions energy: -188.121
where: short stacking energy: -68.687
Base-Backbone interact. energy: -0.537
local terms energy: -76.749256
where:
bonds (distance) C4'-P energy: -15.586
bonds (distance) P-C4' energy: -16.563
flat angles C4'-P-C4' energy: -15.807
flat angles P-C4'-P energy: -14.234
tors. eta vs tors. theta energy: -14.560
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: 389
Temperature: 1.285714
Total energy: -246.858540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.858540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.929631 (E_RNA)
where:
Base-Base interactions energy: -175.784
where: short stacking energy: -56.410
Base-Backbone interact. energy: -1.311
local terms energy: -69.834364
where:
bonds (distance) C4'-P energy: -16.257
bonds (distance) P-C4' energy: -20.354
flat angles C4'-P-C4' energy: -17.749
flat angles P-C4'-P energy: -7.315
tors. eta vs tors. theta energy: -8.159
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: 7
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -245.397400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.397400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.650347 (E_RNA)
where:
Base-Base interactions energy: -185.225
where: short stacking energy: -77.670
Base-Backbone interact. energy: 0.738
local terms energy: -61.163367
where:
bonds (distance) C4'-P energy: -16.343
bonds (distance) P-C4' energy: -11.474
flat angles C4'-P-C4' energy: -17.139
flat angles P-C4'-P energy: -5.275
tors. eta vs tors. theta energy: -10.932
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: 8
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -331.008738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.008738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.013618 (E_RNA)
where:
Base-Base interactions energy: -232.699
where: short stacking energy: -92.938
Base-Backbone interact. energy: -0.662
local terms energy: -97.652636
where:
bonds (distance) C4'-P energy: -19.418
bonds (distance) P-C4' energy: -22.520
flat angles C4'-P-C4' energy: -19.830
flat angles P-C4'-P energy: -14.849
tors. eta vs tors. theta energy: -21.035
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: 3
=====================================
Write number: 390
Temperature: 0.964286
Total energy: -323.171166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.171166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.217647 (E_RNA)
where:
Base-Base interactions energy: -229.693
where: short stacking energy: -93.733
Base-Backbone interact. energy: -0.576
local terms energy: -92.948878
where:
bonds (distance) C4'-P energy: -15.355
bonds (distance) P-C4' energy: -17.377
flat angles C4'-P-C4' energy: -21.782
flat angles P-C4'-P energy: -15.556
tors. eta vs tors. theta energy: -22.879
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 390
Temperature: 1.028571
Total energy: -305.187156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.187156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.243789 (E_RNA)
where:
Base-Base interactions energy: -219.634
where: short stacking energy: -78.142
Base-Backbone interact. energy: -0.368
local terms energy: -85.242538
where:
bonds (distance) C4'-P energy: -18.866
bonds (distance) P-C4' energy: -17.100
flat angles C4'-P-C4' energy: -19.812
flat angles P-C4'-P energy: -11.540
tors. eta vs tors. theta energy: -17.923
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: 390
Temperature: 1.092857
Total energy: -301.150585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.150585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.874418 (E_RNA)
where:
Base-Base interactions energy: -209.402
where: short stacking energy: -90.846
Base-Backbone interact. energy: 0.001
local terms energy: -92.473431
where:
bonds (distance) C4'-P energy: -17.965
bonds (distance) P-C4' energy: -18.541
flat angles C4'-P-C4' energy: -21.545
flat angles P-C4'-P energy: -14.769
tors. eta vs tors. theta energy: -19.653
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 390
Temperature: 1.157143
Total energy: -297.611443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.611443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.722417 (E_RNA)
where:
Base-Base interactions energy: -204.354
where: short stacking energy: -78.461
Base-Backbone interact. energy: -1.710
local terms energy: -91.658304
where:
bonds (distance) C4'-P energy: -21.496
bonds (distance) P-C4' energy: -16.429
flat angles C4'-P-C4' energy: -18.930
flat angles P-C4'-P energy: -17.048
tors. eta vs tors. theta energy: -17.754
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 390
Temperature: 1.221429
Total energy: -298.415928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.415928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.633588 (E_RNA)
where:
Base-Base interactions energy: -217.025
where: short stacking energy: -83.655
Base-Backbone interact. energy: 5.458
local terms energy: -87.066455
where:
bonds (distance) C4'-P energy: -19.401
bonds (distance) P-C4' energy: -18.344
flat angles C4'-P-C4' energy: -20.079
flat angles P-C4'-P energy: -10.931
tors. eta vs tors. theta energy: -18.312
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: 390
Temperature: 1.285714
Total energy: -247.497856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.497856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.536815 (E_RNA)
where:
Base-Base interactions energy: -180.058
where: short stacking energy: -63.860
Base-Backbone interact. energy: -0.364
local terms energy: -67.115331
where:
bonds (distance) C4'-P energy: -15.299
bonds (distance) P-C4' energy: -15.913
flat angles C4'-P-C4' energy: -16.790
flat angles P-C4'-P energy: -10.535
tors. eta vs tors. theta energy: -8.578
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: 4
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -258.494469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.494469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.584505 (E_RNA)
where:
Base-Base interactions energy: -189.238
where: short stacking energy: -61.615
Base-Backbone interact. energy: 0.001
local terms energy: -69.347544
where:
bonds (distance) C4'-P energy: -20.846
bonds (distance) P-C4' energy: -14.766
flat angles C4'-P-C4' energy: -12.915
flat angles P-C4'-P energy: -10.897
tors. eta vs tors. theta energy: -9.924
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: 8
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -332.295391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.295391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.545132 (E_RNA)
where:
Base-Base interactions energy: -243.363
where: short stacking energy: -95.071
Base-Backbone interact. energy: -0.361
local terms energy: -88.820571
where:
bonds (distance) C4'-P energy: -19.638
bonds (distance) P-C4' energy: -20.477
flat angles C4'-P-C4' energy: -14.946
flat angles P-C4'-P energy: -12.602
tors. eta vs tors. theta energy: -21.159
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 391
Temperature: 0.964286
Total energy: -319.769904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.769904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.849675 (E_RNA)
where:
Base-Base interactions energy: -237.084
where: short stacking energy: -88.884
Base-Backbone interact. energy: -0.472
local terms energy: -82.293761
where:
bonds (distance) C4'-P energy: -15.313
bonds (distance) P-C4' energy: -14.125
flat angles C4'-P-C4' energy: -17.312
flat angles P-C4'-P energy: -13.995
tors. eta vs tors. theta energy: -21.548
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: 6
=====================================
Write number: 391
Temperature: 1.028571
Total energy: -316.581685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.581685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.630199 (E_RNA)
where:
Base-Base interactions energy: -233.365
where: short stacking energy: -89.353
Base-Backbone interact. energy: -1.342
local terms energy: -81.923954
where:
bonds (distance) C4'-P energy: -15.555
bonds (distance) P-C4' energy: -18.005
flat angles C4'-P-C4' energy: -15.682
flat angles P-C4'-P energy: -11.060
tors. eta vs tors. theta energy: -21.623
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: 5
=====================================
Write number: 391
Temperature: 1.092857
Total energy: -314.113550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.113550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.334279 (E_RNA)
where:
Base-Base interactions energy: -219.200
where: short stacking energy: -79.044
Base-Backbone interact. energy: -0.369
local terms energy: -94.764679
where:
bonds (distance) C4'-P energy: -8.606
bonds (distance) P-C4' energy: -20.661
flat angles C4'-P-C4' energy: -24.820
flat angles P-C4'-P energy: -17.057
tors. eta vs tors. theta energy: -23.621
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 391
Temperature: 1.157143
Total energy: -302.806419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.806419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.830328 (E_RNA)
where:
Base-Base interactions energy: -217.786
where: short stacking energy: -83.851
Base-Backbone interact. energy: -0.577
local terms energy: -84.467371
where:
bonds (distance) C4'-P energy: -14.073
bonds (distance) P-C4' energy: -19.896
flat angles C4'-P-C4' energy: -18.777
flat angles P-C4'-P energy: -14.505
tors. eta vs tors. theta energy: -17.217
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: 2
=====================================
Write number: 391
Temperature: 1.221429
Total energy: -301.964215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.964215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.031966 (E_RNA)
where:
Base-Base interactions energy: -229.105
where: short stacking energy: -82.610
Base-Backbone interact. energy: -0.364
local terms energy: -72.562914
where:
bonds (distance) C4'-P energy: -10.314
bonds (distance) P-C4' energy: -17.707
flat angles C4'-P-C4' energy: -17.839
flat angles P-C4'-P energy: -9.481
tors. eta vs tors. theta energy: -17.222
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 391
Temperature: 1.285714
Total energy: -237.260321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.260321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.314323 (E_RNA)
where:
Base-Base interactions energy: -175.028
where: short stacking energy: -64.665
Base-Backbone interact. energy: 0.072
local terms energy: -62.358318
where:
bonds (distance) C4'-P energy: -12.607
bonds (distance) P-C4' energy: -12.788
flat angles C4'-P-C4' energy: -19.599
flat angles P-C4'-P energy: -7.230
tors. eta vs tors. theta energy: -10.134
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: 4
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -240.402596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.402596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.618148 (E_RNA)
where:
Base-Base interactions energy: -165.824
where: short stacking energy: -53.623
Base-Backbone interact. energy: -0.036
local terms energy: -74.758323
where:
bonds (distance) C4'-P energy: -16.032
bonds (distance) P-C4' energy: -20.306
flat angles C4'-P-C4' energy: -17.893
flat angles P-C4'-P energy: -9.896
tors. eta vs tors. theta energy: -10.631
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: 3
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -336.579852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.579852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.643499 (E_RNA)
where:
Base-Base interactions energy: -245.891
where: short stacking energy: -96.558
Base-Backbone interact. energy: 1.083
local terms energy: -91.835703
where:
bonds (distance) C4'-P energy: -15.742
bonds (distance) P-C4' energy: -19.977
flat angles C4'-P-C4' energy: -19.311
flat angles P-C4'-P energy: -14.742
tors. eta vs tors. theta energy: -22.064
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: 8
=====================================
Write number: 392
Temperature: 0.964286
Total energy: -319.628493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.628493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.164167 (E_RNA)
where:
Base-Base interactions energy: -226.337
where: short stacking energy: -88.236
Base-Backbone interact. energy: -0.466
local terms energy: -93.361623
where:
bonds (distance) C4'-P energy: -17.645
bonds (distance) P-C4' energy: -19.501
flat angles C4'-P-C4' energy: -19.027
flat angles P-C4'-P energy: -13.760
tors. eta vs tors. theta energy: -23.428
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 392
Temperature: 1.028571
Total energy: -324.726600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.726600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.746879 (E_RNA)
where:
Base-Base interactions energy: -243.316
where: short stacking energy: -96.424
Base-Backbone interact. energy: -0.919
local terms energy: -80.512046
where:
bonds (distance) C4'-P energy: -17.964
bonds (distance) P-C4' energy: -14.794
flat angles C4'-P-C4' energy: -16.013
flat angles P-C4'-P energy: -7.996
tors. eta vs tors. theta energy: -23.744
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 392
Temperature: 1.092857
Total energy: -322.405461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.405461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.483867 (E_RNA)
where:
Base-Base interactions energy: -239.372
where: short stacking energy: -97.028
Base-Backbone interact. energy: -0.605
local terms energy: -82.506902
where:
bonds (distance) C4'-P energy: -18.896
bonds (distance) P-C4' energy: -13.658
flat angles C4'-P-C4' energy: -15.888
flat angles P-C4'-P energy: -6.707
tors. eta vs tors. theta energy: -27.359
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 392
Temperature: 1.157143
Total energy: -317.924953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.924953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.199539 (E_RNA)
where:
Base-Base interactions energy: -234.569
where: short stacking energy: -90.466
Base-Backbone interact. energy: -0.321
local terms energy: -83.309003
where:
bonds (distance) C4'-P energy: -13.555
bonds (distance) P-C4' energy: -23.092
flat angles C4'-P-C4' energy: -17.217
flat angles P-C4'-P energy: -11.742
tors. eta vs tors. theta energy: -17.702
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 392
Temperature: 1.221429
Total energy: -324.630411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.630411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.715223 (E_RNA)
where:
Base-Base interactions energy: -232.625
where: short stacking energy: -95.342
Base-Backbone interact. energy: -0.189
local terms energy: -91.900713
where:
bonds (distance) C4'-P energy: -15.956
bonds (distance) P-C4' energy: -19.213
flat angles C4'-P-C4' energy: -20.734
flat angles P-C4'-P energy: -13.035
tors. eta vs tors. theta energy: -22.963
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: 392
Temperature: 1.285714
Total energy: -263.451320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.451320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.617895 (E_RNA)
where:
Base-Base interactions energy: -189.105
where: short stacking energy: -76.112
Base-Backbone interact. energy: 0.619
local terms energy: -75.131224
where:
bonds (distance) C4'-P energy: -10.455
bonds (distance) P-C4' energy: -18.894
flat angles C4'-P-C4' energy: -17.638
flat angles P-C4'-P energy: -12.349
tors. eta vs tors. theta energy: -15.795
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -240.407847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.407847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.479338 (E_RNA)
where:
Base-Base interactions energy: -174.550
where: short stacking energy: -60.643
Base-Backbone interact. energy: -0.825
local terms energy: -65.104789
where:
bonds (distance) C4'-P energy: -18.084
bonds (distance) P-C4' energy: -19.106
flat angles C4'-P-C4' energy: -11.546
flat angles P-C4'-P energy: -8.048
tors. eta vs tors. theta energy: -8.320
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: 3
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -346.929154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.929154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.968381 (E_RNA)
where:
Base-Base interactions energy: -254.575
where: short stacking energy: -99.750
Base-Backbone interact. energy: -0.608
local terms energy: -91.785181
where:
bonds (distance) C4'-P energy: -16.117
bonds (distance) P-C4' energy: -17.778
flat angles C4'-P-C4' energy: -21.079
flat angles P-C4'-P energy: -12.015
tors. eta vs tors. theta energy: -24.797
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 393
Temperature: 0.964286
Total energy: -327.630229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.630229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.686591 (E_RNA)
where:
Base-Base interactions energy: -233.157
where: short stacking energy: -86.241
Base-Backbone interact. energy: -0.263
local terms energy: -94.265947
where:
bonds (distance) C4'-P energy: -21.475
bonds (distance) P-C4' energy: -16.020
flat angles C4'-P-C4' energy: -21.168
flat angles P-C4'-P energy: -13.694
tors. eta vs tors. theta energy: -21.909
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 393
Temperature: 1.028571
Total energy: -327.015985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.015985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.015985 (E_RNA)
where:
Base-Base interactions energy: -230.170
where: short stacking energy: -88.352
Base-Backbone interact. energy: 0.102
local terms energy: -96.948247
where:
bonds (distance) C4'-P energy: -19.063
bonds (distance) P-C4' energy: -18.108
flat angles C4'-P-C4' energy: -20.009
flat angles P-C4'-P energy: -15.897
tors. eta vs tors. theta energy: -23.872
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 393
Temperature: 1.092857
Total energy: -311.035589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.035589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.188174 (E_RNA)
where:
Base-Base interactions energy: -225.216
where: short stacking energy: -95.975
Base-Backbone interact. energy: -0.448
local terms energy: -85.524391
where:
bonds (distance) C4'-P energy: -18.813
bonds (distance) P-C4' energy: -13.354
flat angles C4'-P-C4' energy: -14.382
flat angles P-C4'-P energy: -14.989
tors. eta vs tors. theta energy: -23.986
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: 2
=====================================
Write number: 393
Temperature: 1.157143
Total energy: -324.981968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.981968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.232746 (E_RNA)
where:
Base-Base interactions energy: -228.602
where: short stacking energy: -96.185
Base-Backbone interact. energy: -1.097
local terms energy: -95.533336
where:
bonds (distance) C4'-P energy: -20.564
bonds (distance) P-C4' energy: -18.621
flat angles C4'-P-C4' energy: -20.696
flat angles P-C4'-P energy: -11.011
tors. eta vs tors. theta energy: -24.641
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: 1
=====================================
Write number: 393
Temperature: 1.221429
Total energy: -291.688598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.688598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.962202 (E_RNA)
where:
Base-Base interactions energy: -214.461
where: short stacking energy: -79.886
Base-Backbone interact. energy: -0.480
local terms energy: -77.021059
where:
bonds (distance) C4'-P energy: -13.459
bonds (distance) P-C4' energy: -15.543
flat angles C4'-P-C4' energy: -13.917
flat angles P-C4'-P energy: -11.632
tors. eta vs tors. theta energy: -22.471
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 393
Temperature: 1.285714
Total energy: -263.560333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.560333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.619603 (E_RNA)
where:
Base-Base interactions energy: -195.869
where: short stacking energy: -66.000
Base-Backbone interact. energy: -0.723
local terms energy: -67.027455
where:
bonds (distance) C4'-P energy: -7.913
bonds (distance) P-C4' energy: -18.567
flat angles C4'-P-C4' energy: -14.975
flat angles P-C4'-P energy: -8.724
tors. eta vs tors. theta energy: -16.849
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -243.371636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.371636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.597441 (E_RNA)
where:
Base-Base interactions energy: -172.470
where: short stacking energy: -61.383
Base-Backbone interact. energy: -1.667
local terms energy: -69.460056
where:
bonds (distance) C4'-P energy: -21.800
bonds (distance) P-C4' energy: -13.351
flat angles C4'-P-C4' energy: -18.920
flat angles P-C4'-P energy: -5.569
tors. eta vs tors. theta energy: -9.819
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -341.274260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.274260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.327162 (E_RNA)
where:
Base-Base interactions energy: -247.718
where: short stacking energy: -99.992
Base-Backbone interact. energy: -0.491
local terms energy: -93.117899
where:
bonds (distance) C4'-P energy: -15.270
bonds (distance) P-C4' energy: -17.679
flat angles C4'-P-C4' energy: -22.196
flat angles P-C4'-P energy: -13.611
tors. eta vs tors. theta energy: -24.362
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: 6
=====================================
Write number: 394
Temperature: 0.964286
Total energy: -321.530985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.530985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.647533 (E_RNA)
where:
Base-Base interactions energy: -229.196
where: short stacking energy: -92.840
Base-Backbone interact. energy: -0.321
local terms energy: -92.129779
where:
bonds (distance) C4'-P energy: -21.364
bonds (distance) P-C4' energy: -19.290
flat angles C4'-P-C4' energy: -19.015
flat angles P-C4'-P energy: -8.441
tors. eta vs tors. theta energy: -24.020
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 394
Temperature: 1.028571
Total energy: -330.021413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.021413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.175372 (E_RNA)
where:
Base-Base interactions energy: -241.469
where: short stacking energy: -91.905
Base-Backbone interact. energy: -0.767
local terms energy: -87.938963
where:
bonds (distance) C4'-P energy: -15.898
bonds (distance) P-C4' energy: -12.375
flat angles C4'-P-C4' energy: -23.312
flat angles P-C4'-P energy: -13.704
tors. eta vs tors. theta energy: -22.650
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 394
Temperature: 1.092857
Total energy: -314.056406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.056406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.246043 (E_RNA)
where:
Base-Base interactions energy: -221.625
where: short stacking energy: -88.990
Base-Backbone interact. energy: 1.126
local terms energy: -93.746790
where:
bonds (distance) C4'-P energy: -16.487
bonds (distance) P-C4' energy: -16.286
flat angles C4'-P-C4' energy: -21.553
flat angles P-C4'-P energy: -16.202
tors. eta vs tors. theta energy: -23.219
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: 2
=====================================
Write number: 394
Temperature: 1.157143
Total energy: -319.504007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.504007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.528941 (E_RNA)
where:
Base-Base interactions energy: -233.044
where: short stacking energy: -84.383
Base-Backbone interact. energy: -0.550
local terms energy: -85.935223
where:
bonds (distance) C4'-P energy: -13.096
bonds (distance) P-C4' energy: -17.426
flat angles C4'-P-C4' energy: -16.601
flat angles P-C4'-P energy: -12.698
tors. eta vs tors. theta energy: -26.114
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 394
Temperature: 1.221429
Total energy: -298.534722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.534722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.866303 (E_RNA)
where:
Base-Base interactions energy: -214.871
where: short stacking energy: -75.731
Base-Backbone interact. energy: -0.222
local terms energy: -83.773210
where:
bonds (distance) C4'-P energy: -11.366
bonds (distance) P-C4' energy: -20.507
flat angles C4'-P-C4' energy: -17.117
flat angles P-C4'-P energy: -14.134
tors. eta vs tors. theta energy: -20.648
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: 7
=====================================
Write number: 394
Temperature: 1.285714
Total energy: -208.062642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.062642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.423069 (E_RNA)
where:
Base-Base interactions energy: -148.340
where: short stacking energy: -58.156
Base-Backbone interact. energy: 1.037
local terms energy: -66.120144
where:
bonds (distance) C4'-P energy: -13.744
bonds (distance) P-C4' energy: -15.192
flat angles C4'-P-C4' energy: -20.538
flat angles P-C4'-P energy: -4.418
tors. eta vs tors. theta energy: -12.228
Dist. restrs. and SS energy: 5.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -273.466068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.466068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.802802 (E_RNA)
where:
Base-Base interactions energy: -204.857
where: short stacking energy: -66.636
Base-Backbone interact. energy: 0.334
local terms energy: -69.279472
where:
bonds (distance) C4'-P energy: -10.071
bonds (distance) P-C4' energy: -13.031
flat angles C4'-P-C4' energy: -15.455
flat angles P-C4'-P energy: -13.790
tors. eta vs tors. theta energy: -16.933
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: 1, replica: 3
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -338.042644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.042644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.106423 (E_RNA)
where:
Base-Base interactions energy: -243.249
where: short stacking energy: -97.530
Base-Backbone interact. energy: 0.336
local terms energy: -95.193541
where:
bonds (distance) C4'-P energy: -19.669
bonds (distance) P-C4' energy: -14.702
flat angles C4'-P-C4' energy: -22.112
flat angles P-C4'-P energy: -13.318
tors. eta vs tors. theta energy: -25.393
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 395
Temperature: 0.964286
Total energy: -324.104396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.104396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.201642 (E_RNA)
where:
Base-Base interactions energy: -232.477
where: short stacking energy: -91.629
Base-Backbone interact. energy: -0.722
local terms energy: -91.002885
where:
bonds (distance) C4'-P energy: -16.739
bonds (distance) P-C4' energy: -21.211
flat angles C4'-P-C4' energy: -19.844
flat angles P-C4'-P energy: -10.846
tors. eta vs tors. theta energy: -22.363
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 395
Temperature: 1.028571
Total energy: -325.499290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.499290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.673145 (E_RNA)
where:
Base-Base interactions energy: -236.010
where: short stacking energy: -94.438
Base-Backbone interact. energy: 1.179
local terms energy: -90.841619
where:
bonds (distance) C4'-P energy: -12.752
bonds (distance) P-C4' energy: -14.449
flat angles C4'-P-C4' energy: -21.830
flat angles P-C4'-P energy: -19.895
tors. eta vs tors. theta energy: -21.915
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: 395
Temperature: 1.092857
Total energy: -335.711376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.711376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.992210 (E_RNA)
where:
Base-Base interactions energy: -239.723
where: short stacking energy: -96.696
Base-Backbone interact. energy: -0.457
local terms energy: -95.812027
where:
bonds (distance) C4'-P energy: -18.553
bonds (distance) P-C4' energy: -20.364
flat angles C4'-P-C4' energy: -19.096
flat angles P-C4'-P energy: -16.136
tors. eta vs tors. theta energy: -21.663
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: 5
=====================================
Write number: 395
Temperature: 1.157143
Total energy: -309.773161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.773161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.816643 (E_RNA)
where:
Base-Base interactions energy: -225.802
where: short stacking energy: -92.060
Base-Backbone interact. energy: 1.301
local terms energy: -85.315099
where:
bonds (distance) C4'-P energy: -17.115
bonds (distance) P-C4' energy: -19.072
flat angles C4'-P-C4' energy: -16.591
flat angles P-C4'-P energy: -10.311
tors. eta vs tors. theta energy: -22.225
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: 7
=====================================
Write number: 395
Temperature: 1.221429
Total energy: -215.721039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.721039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.327613 (E_RNA)
where:
Base-Base interactions energy: -163.372
where: short stacking energy: -62.482
Base-Backbone interact. energy: -0.378
local terms energy: -57.578183
where:
bonds (distance) C4'-P energy: -18.983
bonds (distance) P-C4' energy: -8.272
flat angles C4'-P-C4' energy: -15.330
flat angles P-C4'-P energy: -8.245
tors. eta vs tors. theta energy: -6.748
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: 7, replica: 1
=====================================
Write number: 395
Temperature: 1.285714
Total energy: -301.911653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.911653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.978835 (E_RNA)
where:
Base-Base interactions energy: -216.870
where: short stacking energy: -84.618
Base-Backbone interact. energy: -0.296
local terms energy: -84.812854
where:
bonds (distance) C4'-P energy: -13.608
bonds (distance) P-C4' energy: -22.295
flat angles C4'-P-C4' energy: -17.128
flat angles P-C4'-P energy: -10.349
tors. eta vs tors. theta energy: -21.433
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -262.411840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.411840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.644701 (E_RNA)
where:
Base-Base interactions energy: -198.059
where: short stacking energy: -75.423
Base-Backbone interact. energy: 1.070
local terms energy: -65.655706
where:
bonds (distance) C4'-P energy: -13.316
bonds (distance) P-C4' energy: -12.726
flat angles C4'-P-C4' energy: -14.553
flat angles P-C4'-P energy: -7.876
tors. eta vs tors. theta energy: -17.185
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -333.462672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.462672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.753193 (E_RNA)
where:
Base-Base interactions energy: -241.789
where: short stacking energy: -93.323
Base-Backbone interact. energy: -1.620
local terms energy: -90.344181
where:
bonds (distance) C4'-P energy: -18.390
bonds (distance) P-C4' energy: -20.905
flat angles C4'-P-C4' energy: -19.914
flat angles P-C4'-P energy: -9.287
tors. eta vs tors. theta energy: -21.847
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: 2, replica: 3
=====================================
Write number: 396
Temperature: 0.964286
Total energy: -332.929422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.929422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.034149 (E_RNA)
where:
Base-Base interactions energy: -238.475
where: short stacking energy: -97.428
Base-Backbone interact. energy: -0.615
local terms energy: -93.944223
where:
bonds (distance) C4'-P energy: -17.069
bonds (distance) P-C4' energy: -20.251
flat angles C4'-P-C4' energy: -17.992
flat angles P-C4'-P energy: -15.145
tors. eta vs tors. theta energy: -23.487
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 396
Temperature: 1.028571
Total energy: -322.633318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.633318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.671560 (E_RNA)
where:
Base-Base interactions energy: -227.553
where: short stacking energy: -86.762
Base-Backbone interact. energy: -0.869
local terms energy: -94.249903
where:
bonds (distance) C4'-P energy: -21.054
bonds (distance) P-C4' energy: -14.934
flat angles C4'-P-C4' energy: -22.378
flat angles P-C4'-P energy: -14.661
tors. eta vs tors. theta energy: -21.223
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: 8
=====================================
Write number: 396
Temperature: 1.092857
Total energy: -318.339745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.339745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.496547 (E_RNA)
where:
Base-Base interactions energy: -232.814
where: short stacking energy: -92.375
Base-Backbone interact. energy: -0.754
local terms energy: -84.927814
where:
bonds (distance) C4'-P energy: -18.866
bonds (distance) P-C4' energy: -20.717
flat angles C4'-P-C4' energy: -15.488
flat angles P-C4'-P energy: -9.622
tors. eta vs tors. theta energy: -20.235
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: 5
=====================================
Write number: 396
Temperature: 1.157143
Total energy: -310.072206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.072206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.093849 (E_RNA)
where:
Base-Base interactions energy: -226.675
where: short stacking energy: -93.879
Base-Backbone interact. energy: -0.694
local terms energy: -82.724662
where:
bonds (distance) C4'-P energy: -13.994
bonds (distance) P-C4' energy: -15.327
flat angles C4'-P-C4' energy: -19.183
flat angles P-C4'-P energy: -12.854
tors. eta vs tors. theta energy: -21.365
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: 7
=====================================
Write number: 396
Temperature: 1.221429
Total energy: -225.247021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.247021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.425802 (E_RNA)
where:
Base-Base interactions energy: -155.019
where: short stacking energy: -58.533
Base-Backbone interact. energy: -0.314
local terms energy: -74.093129
where:
bonds (distance) C4'-P energy: -17.055
bonds (distance) P-C4' energy: -17.799
flat angles C4'-P-C4' energy: -21.257
flat angles P-C4'-P energy: -8.911
tors. eta vs tors. theta energy: -9.071
Dist. restrs. and SS energy: 4.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 396
Temperature: 1.285714
Total energy: -258.601833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.601833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.790132 (E_RNA)
where:
Base-Base interactions energy: -181.136
where: short stacking energy: -67.250
Base-Backbone interact. energy: 2.580
local terms energy: -80.233844
where:
bonds (distance) C4'-P energy: -18.445
bonds (distance) P-C4' energy: -19.829
flat angles C4'-P-C4' energy: -18.604
flat angles P-C4'-P energy: -10.942
tors. eta vs tors. theta energy: -12.414
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: 1
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -273.178749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.178749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.524367 (E_RNA)
where:
Base-Base interactions energy: -196.133
where: short stacking energy: -78.195
Base-Backbone interact. energy: -0.411
local terms energy: -76.980109
where:
bonds (distance) C4'-P energy: -18.330
bonds (distance) P-C4' energy: -14.273
flat angles C4'-P-C4' energy: -11.249
flat angles P-C4'-P energy: -14.953
tors. eta vs tors. theta energy: -18.176
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -344.907570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.907570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.925375 (E_RNA)
where:
Base-Base interactions energy: -249.600
where: short stacking energy: -95.893
Base-Backbone interact. energy: -0.508
local terms energy: -94.817847
where:
bonds (distance) C4'-P energy: -19.380
bonds (distance) P-C4' energy: -18.328
flat angles C4'-P-C4' energy: -20.404
flat angles P-C4'-P energy: -14.626
tors. eta vs tors. theta energy: -22.080
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: 397
Temperature: 0.964286
Total energy: -336.951791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.951791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.977286 (E_RNA)
where:
Base-Base interactions energy: -242.320
where: short stacking energy: -95.888
Base-Backbone interact. energy: -1.788
local terms energy: -92.869254
where:
bonds (distance) C4'-P energy: -16.085
bonds (distance) P-C4' energy: -19.725
flat angles C4'-P-C4' energy: -16.829
flat angles P-C4'-P energy: -15.999
tors. eta vs tors. theta energy: -24.233
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: 397
Temperature: 1.028571
Total energy: -330.020724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.020724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.020724 (E_RNA)
where:
Base-Base interactions energy: -237.795
where: short stacking energy: -93.599
Base-Backbone interact. energy: -0.261
local terms energy: -91.964471
where:
bonds (distance) C4'-P energy: -16.913
bonds (distance) P-C4' energy: -16.170
flat angles C4'-P-C4' energy: -20.931
flat angles P-C4'-P energy: -14.172
tors. eta vs tors. theta energy: -23.779
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 397
Temperature: 1.092857
Total energy: -312.515177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.515177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.127767 (E_RNA)
where:
Base-Base interactions energy: -228.568
where: short stacking energy: -92.026
Base-Backbone interact. energy: -0.507
local terms energy: -84.053151
where:
bonds (distance) C4'-P energy: -19.538
bonds (distance) P-C4' energy: -14.787
flat angles C4'-P-C4' energy: -18.116
flat angles P-C4'-P energy: -9.524
tors. eta vs tors. theta energy: -22.088
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: 5, replica: 8
=====================================
Write number: 397
Temperature: 1.157143
Total energy: -306.819468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.819468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.942135 (E_RNA)
where:
Base-Base interactions energy: -221.752
where: short stacking energy: -82.809
Base-Backbone interact. energy: -0.650
local terms energy: -84.540067
where:
bonds (distance) C4'-P energy: -15.316
bonds (distance) P-C4' energy: -16.560
flat angles C4'-P-C4' energy: -20.525
flat angles P-C4'-P energy: -9.378
tors. eta vs tors. theta energy: -22.761
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: 4
=====================================
Write number: 397
Temperature: 1.221429
Total energy: -257.833868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.833868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.949707 (E_RNA)
where:
Base-Base interactions energy: -183.383
where: short stacking energy: -74.789
Base-Backbone interact. energy: 0.872
local terms energy: -75.438811
where:
bonds (distance) C4'-P energy: -9.896
bonds (distance) P-C4' energy: -17.153
flat angles C4'-P-C4' energy: -15.654
flat angles P-C4'-P energy: -15.716
tors. eta vs tors. theta energy: -17.020
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: 7
=====================================
Write number: 397
Temperature: 1.285714
Total energy: -210.559587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.559587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.359326 (E_RNA)
where:
Base-Base interactions energy: -149.341
where: short stacking energy: -56.993
Base-Backbone interact. energy: -0.323
local terms energy: -63.694873
where:
bonds (distance) C4'-P energy: -19.696
bonds (distance) P-C4' energy: -17.620
flat angles C4'-P-C4' energy: -14.612
flat angles P-C4'-P energy: -4.395
tors. eta vs tors. theta energy: -7.372
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: 8, replica: 1
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -270.240064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.240064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.482534 (E_RNA)
where:
Base-Base interactions energy: -204.419
where: short stacking energy: -77.778
Base-Backbone interact. energy: -0.255
local terms energy: -65.808543
where:
bonds (distance) C4'-P energy: -10.636
bonds (distance) P-C4' energy: -8.199
flat angles C4'-P-C4' energy: -20.183
flat angles P-C4'-P energy: -10.230
tors. eta vs tors. theta energy: -16.560
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -338.817833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.817833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.985741 (E_RNA)
where:
Base-Base interactions energy: -238.293
where: short stacking energy: -102.847
Base-Backbone interact. energy: -0.169
local terms energy: -100.523480
where:
bonds (distance) C4'-P energy: -17.650
bonds (distance) P-C4' energy: -19.170
flat angles C4'-P-C4' energy: -20.464
flat angles P-C4'-P energy: -16.781
tors. eta vs tors. theta energy: -26.458
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 398
Temperature: 0.964286
Total energy: -343.639341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.639341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.722840 (E_RNA)
where:
Base-Base interactions energy: -243.728
where: short stacking energy: -91.709
Base-Backbone interact. energy: -0.983
local terms energy: -99.011617
where:
bonds (distance) C4'-P energy: -18.059
bonds (distance) P-C4' energy: -23.128
flat angles C4'-P-C4' energy: -20.803
flat angles P-C4'-P energy: -13.808
tors. eta vs tors. theta energy: -23.214
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 398
Temperature: 1.028571
Total energy: -314.795725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.795725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.877298 (E_RNA)
where:
Base-Base interactions energy: -227.209
where: short stacking energy: -81.471
Base-Backbone interact. energy: -0.396
local terms energy: -87.271700
where:
bonds (distance) C4'-P energy: -16.828
bonds (distance) P-C4' energy: -17.491
flat angles C4'-P-C4' energy: -18.041
flat angles P-C4'-P energy: -14.462
tors. eta vs tors. theta energy: -20.448
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: 2
=====================================
Write number: 398
Temperature: 1.092857
Total energy: -330.093770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.093770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.383985 (E_RNA)
where:
Base-Base interactions energy: -245.173
where: short stacking energy: -100.655
Base-Backbone interact. energy: -1.555
local terms energy: -83.655711
where:
bonds (distance) C4'-P energy: -12.554
bonds (distance) P-C4' energy: -19.551
flat angles C4'-P-C4' energy: -21.069
flat angles P-C4'-P energy: -4.724
tors. eta vs tors. theta energy: -25.758
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: 8
=====================================
Write number: 398
Temperature: 1.157143
Total energy: -304.502765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.502765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.562164 (E_RNA)
where:
Base-Base interactions energy: -211.857
where: short stacking energy: -87.267
Base-Backbone interact. energy: -0.257
local terms energy: -92.448649
where:
bonds (distance) C4'-P energy: -18.891
bonds (distance) P-C4' energy: -21.901
flat angles C4'-P-C4' energy: -16.625
flat angles P-C4'-P energy: -13.533
tors. eta vs tors. theta energy: -21.499
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 398
Temperature: 1.221429
Total energy: -267.127472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.127472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.347950 (E_RNA)
where:
Base-Base interactions energy: -185.594
where: short stacking energy: -76.563
Base-Backbone interact. energy: -0.359
local terms energy: -81.394903
where:
bonds (distance) C4'-P energy: -13.851
bonds (distance) P-C4' energy: -18.755
flat angles C4'-P-C4' energy: -16.097
flat angles P-C4'-P energy: -13.154
tors. eta vs tors. theta energy: -19.538
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 398
Temperature: 1.285714
Total energy: -265.204359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.204359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.703655 (E_RNA)
where:
Base-Base interactions energy: -189.720
where: short stacking energy: -75.737
Base-Backbone interact. energy: -0.884
local terms energy: -75.100284
where:
bonds (distance) C4'-P energy: -16.445
bonds (distance) P-C4' energy: -18.893
flat angles C4'-P-C4' energy: -14.851
flat angles P-C4'-P energy: -12.210
tors. eta vs tors. theta energy: -12.701
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: 8, replica: 7
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -218.685355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.685355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.932786 (E_RNA)
where:
Base-Base interactions energy: -153.284
where: short stacking energy: -64.402
Base-Backbone interact. energy: -0.907
local terms energy: -67.741965
where:
bonds (distance) C4'-P energy: -12.558
bonds (distance) P-C4' energy: -17.290
flat angles C4'-P-C4' energy: -12.618
flat angles P-C4'-P energy: -11.957
tors. eta vs tors. theta energy: -13.319
Dist. restrs. and SS energy: 3.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -332.067533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.067533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.152078 (E_RNA)
where:
Base-Base interactions energy: -228.946
where: short stacking energy: -95.102
Base-Backbone interact. energy: -0.461
local terms energy: -102.744578
where:
bonds (distance) C4'-P energy: -21.364
bonds (distance) P-C4' energy: -21.101
flat angles C4'-P-C4' energy: -18.928
flat angles P-C4'-P energy: -16.932
tors. eta vs tors. theta energy: -24.419
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 399
Temperature: 0.964286
Total energy: -328.517247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.517247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.535523 (E_RNA)
where:
Base-Base interactions energy: -235.870
where: short stacking energy: -89.303
Base-Backbone interact. energy: -0.114
local terms energy: -92.551428
where:
bonds (distance) C4'-P energy: -19.964
bonds (distance) P-C4' energy: -20.890
flat angles C4'-P-C4' energy: -18.671
flat angles P-C4'-P energy: -8.831
tors. eta vs tors. theta energy: -24.195
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: 6
=====================================
Write number: 399
Temperature: 1.028571
Total energy: -325.549210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.549210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.564708 (E_RNA)
where:
Base-Base interactions energy: -240.673
where: short stacking energy: -92.062
Base-Backbone interact. energy: -0.430
local terms energy: -84.461515
where:
bonds (distance) C4'-P energy: -15.918
bonds (distance) P-C4' energy: -17.668
flat angles C4'-P-C4' energy: -16.509
flat angles P-C4'-P energy: -13.664
tors. eta vs tors. theta energy: -20.703
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: 2
=====================================
Write number: 399
Temperature: 1.092857
Total energy: -323.608502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.608502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.677897 (E_RNA)
where:
Base-Base interactions energy: -236.034
where: short stacking energy: -94.096
Base-Backbone interact. energy: 0.688
local terms energy: -88.332225
where:
bonds (distance) C4'-P energy: -17.321
bonds (distance) P-C4' energy: -18.762
flat angles C4'-P-C4' energy: -16.803
flat angles P-C4'-P energy: -10.970
tors. eta vs tors. theta energy: -24.477
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: 8
=====================================
Write number: 399
Temperature: 1.157143
Total energy: -312.218543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.218543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.368627 (E_RNA)
where:
Base-Base interactions energy: -221.594
where: short stacking energy: -93.682
Base-Backbone interact. energy: -0.390
local terms energy: -90.384673
where:
bonds (distance) C4'-P energy: -10.625
bonds (distance) P-C4' energy: -20.045
flat angles C4'-P-C4' energy: -20.399
flat angles P-C4'-P energy: -13.796
tors. eta vs tors. theta energy: -25.519
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: 399
Temperature: 1.221429
Total energy: -273.274532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.274532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.432259 (E_RNA)
where:
Base-Base interactions energy: -191.480
where: short stacking energy: -69.707
Base-Backbone interact. energy: -0.844
local terms energy: -81.108512
where:
bonds (distance) C4'-P energy: -14.727
bonds (distance) P-C4' energy: -18.178
flat angles C4'-P-C4' energy: -20.689
flat angles P-C4'-P energy: -12.606
tors. eta vs tors. theta energy: -14.910
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 399
Temperature: 1.285714
Total energy: -273.743849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.743849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.873420 (E_RNA)
where:
Base-Base interactions energy: -193.578
where: short stacking energy: -73.767
Base-Backbone interact. energy: -0.130
local terms energy: -80.165204
where:
bonds (distance) C4'-P energy: -16.996
bonds (distance) P-C4' energy: -20.219
flat angles C4'-P-C4' energy: -16.989
flat angles P-C4'-P energy: -11.753
tors. eta vs tors. theta energy: -14.208
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -217.640415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.640415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.230159 (E_RNA)
where:
Base-Base interactions energy: -151.972
where: short stacking energy: -68.380
Base-Backbone interact. energy: -0.138
local terms energy: -69.120008
where:
bonds (distance) C4'-P energy: -13.060
bonds (distance) P-C4' energy: -19.233
flat angles C4'-P-C4' energy: -14.260
flat angles P-C4'-P energy: -9.638
tors. eta vs tors. theta energy: -12.929
Dist. restrs. and SS energy: 3.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -332.941670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.941670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.967719 (E_RNA)
where:
Base-Base interactions energy: -233.748
where: short stacking energy: -90.203
Base-Backbone interact. energy: 0.074
local terms energy: -99.293900
where:
bonds (distance) C4'-P energy: -20.950
bonds (distance) P-C4' energy: -19.464
flat angles C4'-P-C4' energy: -22.078
flat angles P-C4'-P energy: -12.586
tors. eta vs tors. theta energy: -24.216
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: 3
=====================================
Write number: 400
Temperature: 0.964286
Total energy: -339.142514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.142514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.251415 (E_RNA)
where:
Base-Base interactions energy: -238.809
where: short stacking energy: -93.622
Base-Backbone interact. energy: -0.624
local terms energy: -99.818243
where:
bonds (distance) C4'-P energy: -20.179
bonds (distance) P-C4' energy: -19.518
flat angles C4'-P-C4' energy: -19.120
flat angles P-C4'-P energy: -14.168
tors. eta vs tors. theta energy: -26.834
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: 400
Temperature: 1.028571
Total energy: -327.098337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.098337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.218385 (E_RNA)
where:
Base-Base interactions energy: -233.958
where: short stacking energy: -91.120
Base-Backbone interact. energy: -0.462
local terms energy: -92.797993
where:
bonds (distance) C4'-P energy: -18.241
bonds (distance) P-C4' energy: -20.384
flat angles C4'-P-C4' energy: -20.161
flat angles P-C4'-P energy: -10.116
tors. eta vs tors. theta energy: -23.896
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: 6
=====================================
Write number: 400
Temperature: 1.092857
Total energy: -333.057925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.057925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.385615 (E_RNA)
where:
Base-Base interactions energy: -243.533
where: short stacking energy: -89.311
Base-Backbone interact. energy: -1.373
local terms energy: -88.480285
where:
bonds (distance) C4'-P energy: -18.763
bonds (distance) P-C4' energy: -16.352
flat angles C4'-P-C4' energy: -17.319
flat angles P-C4'-P energy: -13.100
tors. eta vs tors. theta energy: -22.946
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 400
Temperature: 1.157143
Total energy: -316.763827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.763827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.019855 (E_RNA)
where:
Base-Base interactions energy: -219.043
where: short stacking energy: -91.436
Base-Backbone interact. energy: -0.786
local terms energy: -97.191048
where:
bonds (distance) C4'-P energy: -18.692
bonds (distance) P-C4' energy: -21.054
flat angles C4'-P-C4' energy: -19.696
flat angles P-C4'-P energy: -11.506
tors. eta vs tors. theta energy: -26.242
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: 1
=====================================
Write number: 400
Temperature: 1.221429
Total energy: -280.975250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.975250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.066120 (E_RNA)
where:
Base-Base interactions energy: -207.091
where: short stacking energy: -83.541
Base-Backbone interact. energy: -0.337
local terms energy: -73.637522
where:
bonds (distance) C4'-P energy: -9.576
bonds (distance) P-C4' energy: -16.143
flat angles C4'-P-C4' energy: -13.738
flat angles P-C4'-P energy: -13.338
tors. eta vs tors. theta energy: -20.842
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 400
Temperature: 1.285714
Total energy: -262.996594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.996594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.157434 (E_RNA)
where:
Base-Base interactions energy: -188.577
where: short stacking energy: -65.286
Base-Backbone interact. energy: 0.518
local terms energy: -75.098122
where:
bonds (distance) C4'-P energy: -12.346
bonds (distance) P-C4' energy: -17.766
flat angles C4'-P-C4' energy: -20.774
flat angles P-C4'-P energy: -9.102
tors. eta vs tors. theta energy: -15.110
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -209.685458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.685458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.577632 (E_RNA)
where:
Base-Base interactions energy: -162.173
where: short stacking energy: -64.188
Base-Backbone interact. energy: -0.126
local terms energy: -49.278678
where:
bonds (distance) C4'-P energy: -13.137
bonds (distance) P-C4' energy: -10.714
flat angles C4'-P-C4' energy: -13.747
flat angles P-C4'-P energy: -4.736
tors. eta vs tors. theta energy: -6.945
Dist. restrs. and SS energy: 1.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -330.006832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.006832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.327254 (E_RNA)
where:
Base-Base interactions energy: -240.764
where: short stacking energy: -87.921
Base-Backbone interact. energy: -0.662
local terms energy: -88.901565
where:
bonds (distance) C4'-P energy: -17.264
bonds (distance) P-C4' energy: -22.585
flat angles C4'-P-C4' energy: -16.847
flat angles P-C4'-P energy: -13.675
tors. eta vs tors. theta energy: -18.530
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 401
Temperature: 0.964286
Total energy: -333.951841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.951841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.058516 (E_RNA)
where:
Base-Base interactions energy: -238.546
where: short stacking energy: -97.970
Base-Backbone interact. energy: -0.709
local terms energy: -94.803478
where:
bonds (distance) C4'-P energy: -17.260
bonds (distance) P-C4' energy: -21.618
flat angles C4'-P-C4' energy: -16.420
flat angles P-C4'-P energy: -12.490
tors. eta vs tors. theta energy: -27.015
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 401
Temperature: 1.028571
Total energy: -326.310975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.310975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.444175 (E_RNA)
where:
Base-Base interactions energy: -236.476
where: short stacking energy: -99.951
Base-Backbone interact. energy: -0.392
local terms energy: -89.576153
where:
bonds (distance) C4'-P energy: -15.792
bonds (distance) P-C4' energy: -18.927
flat angles C4'-P-C4' energy: -19.318
flat angles P-C4'-P energy: -11.227
tors. eta vs tors. theta energy: -24.313
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: 8
=====================================
Write number: 401
Temperature: 1.092857
Total energy: -313.949619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.949619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.375048 (E_RNA)
where:
Base-Base interactions energy: -227.540
where: short stacking energy: -87.771
Base-Backbone interact. energy: -1.277
local terms energy: -85.558717
where:
bonds (distance) C4'-P energy: -17.351
bonds (distance) P-C4' energy: -18.985
flat angles C4'-P-C4' energy: -16.662
flat angles P-C4'-P energy: -8.907
tors. eta vs tors. theta energy: -23.654
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 401
Temperature: 1.157143
Total energy: -309.915178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.915178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.190953 (E_RNA)
where:
Base-Base interactions energy: -223.492
where: short stacking energy: -84.319
Base-Backbone interact. energy: -0.219
local terms energy: -86.480499
where:
bonds (distance) C4'-P energy: -12.695
bonds (distance) P-C4' energy: -20.646
flat angles C4'-P-C4' energy: -22.275
flat angles P-C4'-P energy: -10.005
tors. eta vs tors. theta energy: -20.859
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: 1
=====================================
Write number: 401
Temperature: 1.221429
Total energy: -295.680121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.680121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.714161 (E_RNA)
where:
Base-Base interactions energy: -214.210
where: short stacking energy: -82.888
Base-Backbone interact. energy: 0.493
local terms energy: -81.997572
where:
bonds (distance) C4'-P energy: -16.628
bonds (distance) P-C4' energy: -18.946
flat angles C4'-P-C4' energy: -13.090
flat angles P-C4'-P energy: -15.947
tors. eta vs tors. theta energy: -17.386
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 401
Temperature: 1.285714
Total energy: -257.036971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.036971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.081907 (E_RNA)
where:
Base-Base interactions energy: -173.962
where: short stacking energy: -62.424
Base-Backbone interact. energy: -0.556
local terms energy: -82.564388
where:
bonds (distance) C4'-P energy: -20.635
bonds (distance) P-C4' energy: -21.734
flat angles C4'-P-C4' energy: -12.931
flat angles P-C4'-P energy: -10.635
tors. eta vs tors. theta energy: -16.630
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -232.623679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.623679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.708663 (E_RNA)
where:
Base-Base interactions energy: -151.518
where: short stacking energy: -56.298
Base-Backbone interact. energy: 0.993
local terms energy: -83.183466
where:
bonds (distance) C4'-P energy: -19.384
bonds (distance) P-C4' energy: -15.979
flat angles C4'-P-C4' energy: -20.919
flat angles P-C4'-P energy: -13.737
tors. eta vs tors. theta energy: -13.164
Dist. restrs. and SS energy: 1.085 (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: 3
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -336.474922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.474922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.550937 (E_RNA)
where:
Base-Base interactions energy: -237.953
where: short stacking energy: -97.254
Base-Backbone interact. energy: -0.718
local terms energy: -97.880451
where:
bonds (distance) C4'-P energy: -19.636
bonds (distance) P-C4' energy: -18.815
flat angles C4'-P-C4' energy: -20.721
flat angles P-C4'-P energy: -14.023
tors. eta vs tors. theta energy: -24.685
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 402
Temperature: 0.964286
Total energy: -334.459427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.459427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.877225 (E_RNA)
where:
Base-Base interactions energy: -237.902
where: short stacking energy: -86.020
Base-Backbone interact. energy: -0.975
local terms energy: -96.000187
where:
bonds (distance) C4'-P energy: -16.117
bonds (distance) P-C4' energy: -21.147
flat angles C4'-P-C4' energy: -17.878
flat angles P-C4'-P energy: -17.938
tors. eta vs tors. theta energy: -22.921
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: 8
=====================================
Write number: 402
Temperature: 1.028571
Total energy: -322.780375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.780375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.806066 (E_RNA)
where:
Base-Base interactions energy: -233.742
where: short stacking energy: -93.193
Base-Backbone interact. energy: -0.405
local terms energy: -88.658732
where:
bonds (distance) C4'-P energy: -9.736
bonds (distance) P-C4' energy: -16.288
flat angles C4'-P-C4' energy: -22.087
flat angles P-C4'-P energy: -16.582
tors. eta vs tors. theta energy: -23.965
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: 402
Temperature: 1.092857
Total energy: -320.780133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.780133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.906624 (E_RNA)
where:
Base-Base interactions energy: -236.855
where: short stacking energy: -95.484
Base-Backbone interact. energy: 0.070
local terms energy: -84.121194
where:
bonds (distance) C4'-P energy: -11.242
bonds (distance) P-C4' energy: -15.201
flat angles C4'-P-C4' energy: -19.082
flat angles P-C4'-P energy: -14.769
tors. eta vs tors. theta energy: -23.828
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: 6
=====================================
Write number: 402
Temperature: 1.157143
Total energy: -313.047070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.047070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.086240 (E_RNA)
where:
Base-Base interactions energy: -222.739
where: short stacking energy: -83.813
Base-Backbone interact. energy: -0.414
local terms energy: -89.932831
where:
bonds (distance) C4'-P energy: -15.017
bonds (distance) P-C4' energy: -20.413
flat angles C4'-P-C4' energy: -17.908
flat angles P-C4'-P energy: -13.648
tors. eta vs tors. theta energy: -22.947
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: 1
=====================================
Write number: 402
Temperature: 1.221429
Total energy: -283.875456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.875456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.939993 (E_RNA)
where:
Base-Base interactions energy: -196.711
where: short stacking energy: -71.142
Base-Backbone interact. energy: -1.121
local terms energy: -86.108212
where:
bonds (distance) C4'-P energy: -20.021
bonds (distance) P-C4' energy: -18.458
flat angles C4'-P-C4' energy: -22.517
flat angles P-C4'-P energy: -13.432
tors. eta vs tors. theta energy: -11.680
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: 7
=====================================
Write number: 402
Temperature: 1.285714
Total energy: -236.653024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.653024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.936355 (E_RNA)
where:
Base-Base interactions energy: -167.179
where: short stacking energy: -72.036
Base-Backbone interact. energy: -0.756
local terms energy: -69.001840
where:
bonds (distance) C4'-P energy: -10.732
bonds (distance) P-C4' energy: -20.132
flat angles C4'-P-C4' energy: -10.751
flat angles P-C4'-P energy: -14.208
tors. eta vs tors. theta energy: -13.179
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -245.410547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.410547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.720054 (E_RNA)
where:
Base-Base interactions energy: -168.815
where: short stacking energy: -63.467
Base-Backbone interact. energy: -0.073
local terms energy: -76.831948
where:
bonds (distance) C4'-P energy: -15.012
bonds (distance) P-C4' energy: -20.288
flat angles C4'-P-C4' energy: -14.919
flat angles P-C4'-P energy: -13.626
tors. eta vs tors. theta energy: -12.986
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: 1, replica: 3
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -337.472630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.472630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.572592 (E_RNA)
where:
Base-Base interactions energy: -235.107
where: short stacking energy: -92.935
Base-Backbone interact. energy: -0.566
local terms energy: -101.898883
where:
bonds (distance) C4'-P energy: -22.287
bonds (distance) P-C4' energy: -19.177
flat angles C4'-P-C4' energy: -20.321
flat angles P-C4'-P energy: -15.822
tors. eta vs tors. theta energy: -24.292
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: 403
Temperature: 0.964286
Total energy: -332.007887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.007887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.074075 (E_RNA)
where:
Base-Base interactions energy: -234.104
where: short stacking energy: -92.275
Base-Backbone interact. energy: -0.412
local terms energy: -97.558667
where:
bonds (distance) C4'-P energy: -19.914
bonds (distance) P-C4' energy: -18.691
flat angles C4'-P-C4' energy: -21.419
flat angles P-C4'-P energy: -15.908
tors. eta vs tors. theta energy: -21.626
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 403
Temperature: 1.028571
Total energy: -329.482321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.482321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.046103 (E_RNA)
where:
Base-Base interactions energy: -236.573
where: short stacking energy: -89.485
Base-Backbone interact. energy: -0.297
local terms energy: -93.175542
where:
bonds (distance) C4'-P energy: -17.282
bonds (distance) P-C4' energy: -19.478
flat angles C4'-P-C4' energy: -22.601
flat angles P-C4'-P energy: -8.470
tors. eta vs tors. theta energy: -25.344
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: 4, replica: 6
=====================================
Write number: 403
Temperature: 1.092857
Total energy: -312.119659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.119659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.198084 (E_RNA)
where:
Base-Base interactions energy: -236.969
where: short stacking energy: -87.368
Base-Backbone interact. energy: 1.246
local terms energy: -76.474950
where:
bonds (distance) C4'-P energy: -11.416
bonds (distance) P-C4' energy: -17.811
flat angles C4'-P-C4' energy: -13.051
flat angles P-C4'-P energy: -12.551
tors. eta vs tors. theta energy: -21.645
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 403
Temperature: 1.157143
Total energy: -296.910079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.910079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.135612 (E_RNA)
where:
Base-Base interactions energy: -226.885
where: short stacking energy: -87.970
Base-Backbone interact. energy: -0.663
local terms energy: -69.588172
where:
bonds (distance) C4'-P energy: -12.871
bonds (distance) P-C4' energy: -19.495
flat angles C4'-P-C4' energy: -8.566
flat angles P-C4'-P energy: -10.448
tors. eta vs tors. theta energy: -18.209
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: 6, replica: 7
=====================================
Write number: 403
Temperature: 1.221429
Total energy: -245.767165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.767165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.045635 (E_RNA)
where:
Base-Base interactions energy: -170.605
where: short stacking energy: -57.960
Base-Backbone interact. energy: -0.372
local terms energy: -75.068386
where:
bonds (distance) C4'-P energy: -18.900
bonds (distance) P-C4' energy: -21.327
flat angles C4'-P-C4' energy: -12.865
flat angles P-C4'-P energy: -8.373
tors. eta vs tors. theta energy: -13.603
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 403
Temperature: 1.285714
Total energy: -255.302193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.302193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.352005 (E_RNA)
where:
Base-Base interactions energy: -189.059
where: short stacking energy: -71.987
Base-Backbone interact. energy: -1.103
local terms energy: -65.190123
where:
bonds (distance) C4'-P energy: -12.882
bonds (distance) P-C4' energy: -18.033
flat angles C4'-P-C4' energy: -16.875
flat angles P-C4'-P energy: -8.110
tors. eta vs tors. theta energy: -9.290
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -246.320217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.320217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.356658 (E_RNA)
where:
Base-Base interactions energy: -186.990
where: short stacking energy: -67.728
Base-Backbone interact. energy: -0.257
local terms energy: -59.109579
where:
bonds (distance) C4'-P energy: -13.373
bonds (distance) P-C4' energy: -18.409
flat angles C4'-P-C4' energy: -12.739
flat angles P-C4'-P energy: -6.745
tors. eta vs tors. theta energy: -7.844
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: 3
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -332.442367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.442367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.778920 (E_RNA)
where:
Base-Base interactions energy: -227.544
where: short stacking energy: -94.546
Base-Backbone interact. energy: -0.769
local terms energy: -104.466305
where:
bonds (distance) C4'-P energy: -22.369
bonds (distance) P-C4' energy: -21.204
flat angles C4'-P-C4' energy: -17.972
flat angles P-C4'-P energy: -16.644
tors. eta vs tors. theta energy: -26.277
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: 2, replica: 8
=====================================
Write number: 404
Temperature: 0.964286
Total energy: -330.391470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.391470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.639252 (E_RNA)
where:
Base-Base interactions energy: -234.022
where: short stacking energy: -94.639
Base-Backbone interact. energy: -1.379
local terms energy: -95.237660
where:
bonds (distance) C4'-P energy: -18.626
bonds (distance) P-C4' energy: -18.174
flat angles C4'-P-C4' energy: -20.982
flat angles P-C4'-P energy: -12.493
tors. eta vs tors. theta energy: -24.962
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: 6
=====================================
Write number: 404
Temperature: 1.028571
Total energy: -300.854663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.854663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.863734 (E_RNA)
where:
Base-Base interactions energy: -215.228
where: short stacking energy: -83.065
Base-Backbone interact. energy: -0.206
local terms energy: -85.429933
where:
bonds (distance) C4'-P energy: -17.963
bonds (distance) P-C4' energy: -17.616
flat angles C4'-P-C4' energy: -18.686
flat angles P-C4'-P energy: -12.727
tors. eta vs tors. theta energy: -18.438
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: 5
=====================================
Write number: 404
Temperature: 1.092857
Total energy: -316.506168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.506168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.043127 (E_RNA)
where:
Base-Base interactions energy: -228.497
where: short stacking energy: -92.666
Base-Backbone interact. energy: 1.210
local terms energy: -89.755849
where:
bonds (distance) C4'-P energy: -18.271
bonds (distance) P-C4' energy: -21.489
flat angles C4'-P-C4' energy: -18.742
flat angles P-C4'-P energy: -9.137
tors. eta vs tors. theta energy: -22.116
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 404
Temperature: 1.157143
Total energy: -291.713477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.713477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.900187 (E_RNA)
where:
Base-Base interactions energy: -209.783
where: short stacking energy: -81.995
Base-Backbone interact. energy: -0.324
local terms energy: -81.793625
where:
bonds (distance) C4'-P energy: -18.213
bonds (distance) P-C4' energy: -16.760
flat angles C4'-P-C4' energy: -18.649
flat angles P-C4'-P energy: -10.266
tors. eta vs tors. theta energy: -17.905
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: 404
Temperature: 1.221429
Total energy: -249.541137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.541137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.625003 (E_RNA)
where:
Base-Base interactions energy: -182.266
where: short stacking energy: -64.667
Base-Backbone interact. energy: -0.617
local terms energy: -66.742228
where:
bonds (distance) C4'-P energy: -16.193
bonds (distance) P-C4' energy: -16.162
flat angles C4'-P-C4' energy: -10.202
flat angles P-C4'-P energy: -9.425
tors. eta vs tors. theta energy: -14.760
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: 4
=====================================
Write number: 404
Temperature: 1.285714
Total energy: -260.237611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.237611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.586978 (E_RNA)
where:
Base-Base interactions energy: -188.241
where: short stacking energy: -62.987
Base-Backbone interact. energy: 0.875
local terms energy: -73.220361
where:
bonds (distance) C4'-P energy: -15.378
bonds (distance) P-C4' energy: -21.961
flat angles C4'-P-C4' energy: -14.914
flat angles P-C4'-P energy: -10.604
tors. eta vs tors. theta energy: -10.363
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -251.052322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.052322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.273481 (E_RNA)
where:
Base-Base interactions energy: -185.298
where: short stacking energy: -63.033
Base-Backbone interact. energy: -0.490
local terms energy: -65.485343
where:
bonds (distance) C4'-P energy: -10.976
bonds (distance) P-C4' energy: -16.324
flat angles C4'-P-C4' energy: -15.783
flat angles P-C4'-P energy: -11.261
tors. eta vs tors. theta energy: -11.142
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -308.908497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.908497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.124001 (E_RNA)
where:
Base-Base interactions energy: -218.236
where: short stacking energy: -87.535
Base-Backbone interact. energy: -0.221
local terms energy: -90.666820
where:
bonds (distance) C4'-P energy: -17.624
bonds (distance) P-C4' energy: -15.555
flat angles C4'-P-C4' energy: -19.507
flat angles P-C4'-P energy: -14.659
tors. eta vs tors. theta energy: -23.322
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: 6
=====================================
Write number: 405
Temperature: 0.964286
Total energy: -310.230430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.230430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.247247 (E_RNA)
where:
Base-Base interactions energy: -229.032
where: short stacking energy: -83.465
Base-Backbone interact. energy: -0.298
local terms energy: -80.917368
where:
bonds (distance) C4'-P energy: -14.473
bonds (distance) P-C4' energy: -16.089
flat angles C4'-P-C4' energy: -21.033
flat angles P-C4'-P energy: -9.236
tors. eta vs tors. theta energy: -20.087
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 405
Temperature: 1.028571
Total energy: -321.385135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.385135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.690463 (E_RNA)
where:
Base-Base interactions energy: -229.385
where: short stacking energy: -92.900
Base-Backbone interact. energy: 0.983
local terms energy: -93.288347
where:
bonds (distance) C4'-P energy: -14.766
bonds (distance) P-C4' energy: -21.911
flat angles C4'-P-C4' energy: -20.271
flat angles P-C4'-P energy: -13.128
tors. eta vs tors. theta energy: -23.212
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: 5
=====================================
Write number: 405
Temperature: 1.092857
Total energy: -317.705442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.705442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.730633 (E_RNA)
where:
Base-Base interactions energy: -231.881
where: short stacking energy: -90.865
Base-Backbone interact. energy: 3.148
local terms energy: -88.997664
where:
bonds (distance) C4'-P energy: -16.987
bonds (distance) P-C4' energy: -16.247
flat angles C4'-P-C4' energy: -20.454
flat angles P-C4'-P energy: -12.594
tors. eta vs tors. theta energy: -22.716
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 405
Temperature: 1.157143
Total energy: -302.855262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.855262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.930977 (E_RNA)
where:
Base-Base interactions energy: -224.213
where: short stacking energy: -85.099
Base-Backbone interact. energy: 0.236
local terms energy: -78.953677
where:
bonds (distance) C4'-P energy: -9.034
bonds (distance) P-C4' energy: -14.713
flat angles C4'-P-C4' energy: -15.922
flat angles P-C4'-P energy: -13.495
tors. eta vs tors. theta energy: -25.790
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 405
Temperature: 1.221429
Total energy: -258.302585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.302585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.665678 (E_RNA)
where:
Base-Base interactions energy: -190.318
where: short stacking energy: -64.335
Base-Backbone interact. energy: 1.995
local terms energy: -70.342861
where:
bonds (distance) C4'-P energy: -15.311
bonds (distance) P-C4' energy: -18.471
flat angles C4'-P-C4' energy: -17.058
flat angles P-C4'-P energy: -9.116
tors. eta vs tors. theta energy: -10.387
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 405
Temperature: 1.285714
Total energy: -252.507869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.507869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.591735 (E_RNA)
where:
Base-Base interactions energy: -184.143
where: short stacking energy: -65.145
Base-Backbone interact. energy: -0.598
local terms energy: -67.850581
where:
bonds (distance) C4'-P energy: -16.077
bonds (distance) P-C4' energy: -16.941
flat angles C4'-P-C4' energy: -11.098
flat angles P-C4'-P energy: -8.605
tors. eta vs tors. theta energy: -15.130
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -259.807984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.807984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.059700 (E_RNA)
where:
Base-Base interactions energy: -186.654
where: short stacking energy: -65.535
Base-Backbone interact. energy: -0.102
local terms energy: -73.303474
where:
bonds (distance) C4'-P energy: -13.418
bonds (distance) P-C4' energy: -12.201
flat angles C4'-P-C4' energy: -15.711
flat angles P-C4'-P energy: -13.760
tors. eta vs tors. theta energy: -18.213
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -319.436616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.436616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.537972 (E_RNA)
where:
Base-Base interactions energy: -228.891
where: short stacking energy: -82.557
Base-Backbone interact. energy: -0.476
local terms energy: -90.171137
where:
bonds (distance) C4'-P energy: -18.065
bonds (distance) P-C4' energy: -20.266
flat angles C4'-P-C4' energy: -19.545
flat angles P-C4'-P energy: -13.543
tors. eta vs tors. theta energy: -18.752
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 406
Temperature: 0.964286
Total energy: -310.319350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.319350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.371876 (E_RNA)
where:
Base-Base interactions energy: -209.486
where: short stacking energy: -89.260
Base-Backbone interact. energy: -0.513
local terms energy: -100.372953
where:
bonds (distance) C4'-P energy: -20.303
bonds (distance) P-C4' energy: -20.176
flat angles C4'-P-C4' energy: -21.856
flat angles P-C4'-P energy: -15.677
tors. eta vs tors. theta energy: -22.360
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 406
Temperature: 1.028571
Total energy: -335.179879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.179879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.272932 (E_RNA)
where:
Base-Base interactions energy: -243.050
where: short stacking energy: -93.053
Base-Backbone interact. energy: -0.133
local terms energy: -92.089896
where:
bonds (distance) C4'-P energy: -17.662
bonds (distance) P-C4' energy: -18.857
flat angles C4'-P-C4' energy: -21.163
flat angles P-C4'-P energy: -12.754
tors. eta vs tors. theta energy: -21.654
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: 8
=====================================
Write number: 406
Temperature: 1.092857
Total energy: -314.347970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.347970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.366539 (E_RNA)
where:
Base-Base interactions energy: -221.108
where: short stacking energy: -89.188
Base-Backbone interact. energy: -0.832
local terms energy: -92.426004
where:
bonds (distance) C4'-P energy: -13.148
bonds (distance) P-C4' energy: -20.940
flat angles C4'-P-C4' energy: -18.276
flat angles P-C4'-P energy: -15.904
tors. eta vs tors. theta energy: -24.157
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 406
Temperature: 1.157143
Total energy: -301.520217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.520217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.520231 (E_RNA)
where:
Base-Base interactions energy: -226.089
where: short stacking energy: -89.876
Base-Backbone interact. energy: -0.182
local terms energy: -75.249218
where:
bonds (distance) C4'-P energy: -13.267
bonds (distance) P-C4' energy: -16.342
flat angles C4'-P-C4' energy: -9.630
flat angles P-C4'-P energy: -11.497
tors. eta vs tors. theta energy: -24.513
Dist. restrs. and SS energy: 0.000 (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: 406
Temperature: 1.221429
Total energy: -258.075107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.075107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.371208 (E_RNA)
where:
Base-Base interactions energy: -187.473
where: short stacking energy: -59.837
Base-Backbone interact. energy: 1.069
local terms energy: -71.967649
where:
bonds (distance) C4'-P energy: -13.449
bonds (distance) P-C4' energy: -19.681
flat angles C4'-P-C4' energy: -16.576
flat angles P-C4'-P energy: -12.435
tors. eta vs tors. theta energy: -9.826
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: 1
=====================================
Write number: 406
Temperature: 1.285714
Total energy: -293.440493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.440493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.201122 (E_RNA)
where:
Base-Base interactions energy: -212.960
where: short stacking energy: -75.735
Base-Backbone interact. energy: 0.790
local terms energy: -82.031088
where:
bonds (distance) C4'-P energy: -17.194
bonds (distance) P-C4' energy: -16.693
flat angles C4'-P-C4' energy: -19.678
flat angles P-C4'-P energy: -7.454
tors. eta vs tors. theta energy: -21.012
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -240.153609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.153609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.415936 (E_RNA)
where:
Base-Base interactions energy: -165.898
where: short stacking energy: -64.356
Base-Backbone interact. energy: -1.524
local terms energy: -72.994048
where:
bonds (distance) C4'-P energy: -16.562
bonds (distance) P-C4' energy: -16.986
flat angles C4'-P-C4' energy: -15.816
flat angles P-C4'-P energy: -8.251
tors. eta vs tors. theta energy: -15.379
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: 1, replica: 6
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -334.712865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.712865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.739968 (E_RNA)
where:
Base-Base interactions energy: -234.688
where: short stacking energy: -85.988
Base-Backbone interact. energy: -0.144
local terms energy: -99.907924
where:
bonds (distance) C4'-P energy: -18.025
bonds (distance) P-C4' energy: -20.992
flat angles C4'-P-C4' energy: -20.236
flat angles P-C4'-P energy: -16.365
tors. eta vs tors. theta energy: -24.290
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 407
Temperature: 0.964286
Total energy: -330.866531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.866531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.953113 (E_RNA)
where:
Base-Base interactions energy: -239.775
where: short stacking energy: -97.036
Base-Backbone interact. energy: -0.192
local terms energy: -90.986328
where:
bonds (distance) C4'-P energy: -18.118
bonds (distance) P-C4' energy: -19.523
flat angles C4'-P-C4' energy: -20.528
flat angles P-C4'-P energy: -12.901
tors. eta vs tors. theta energy: -19.915
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: 3
=====================================
Write number: 407
Temperature: 1.028571
Total energy: -305.430568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.430568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.441263 (E_RNA)
where:
Base-Base interactions energy: -219.775
where: short stacking energy: -92.462
Base-Backbone interact. energy: -0.591
local terms energy: -85.075354
where:
bonds (distance) C4'-P energy: -17.791
bonds (distance) P-C4' energy: -17.647
flat angles C4'-P-C4' energy: -19.458
flat angles P-C4'-P energy: -9.573
tors. eta vs tors. theta energy: -20.606
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 407
Temperature: 1.092857
Total energy: -323.612360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.612360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.723343 (E_RNA)
where:
Base-Base interactions energy: -235.531
where: short stacking energy: -96.581
Base-Backbone interact. energy: 0.386
local terms energy: -88.578180
where:
bonds (distance) C4'-P energy: -17.389
bonds (distance) P-C4' energy: -14.506
flat angles C4'-P-C4' energy: -17.752
flat angles P-C4'-P energy: -14.835
tors. eta vs tors. theta energy: -24.095
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: 2
=====================================
Write number: 407
Temperature: 1.157143
Total energy: -289.394255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.394255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.605072 (E_RNA)
where:
Base-Base interactions energy: -215.704
where: short stacking energy: -81.415
Base-Backbone interact. energy: -1.017
local terms energy: -72.883607
where:
bonds (distance) C4'-P energy: -8.612
bonds (distance) P-C4' energy: -14.145
flat angles C4'-P-C4' energy: -16.552
flat angles P-C4'-P energy: -17.355
tors. eta vs tors. theta energy: -16.220
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: 6, replica: 1
=====================================
Write number: 407
Temperature: 1.221429
Total energy: -275.667202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.667202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.968686 (E_RNA)
where:
Base-Base interactions energy: -185.218
where: short stacking energy: -70.247
Base-Backbone interact. energy: -1.047
local terms energy: -89.703719
where:
bonds (distance) C4'-P energy: -15.915
bonds (distance) P-C4' energy: -22.606
flat angles C4'-P-C4' energy: -18.277
flat angles P-C4'-P energy: -14.425
tors. eta vs tors. theta energy: -18.481
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: 4
=====================================
Write number: 407
Temperature: 1.285714
Total energy: -250.059057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.059057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.288953 (E_RNA)
where:
Base-Base interactions energy: -179.968
where: short stacking energy: -65.083
Base-Backbone interact. energy: 0.466
local terms energy: -70.787479
where:
bonds (distance) C4'-P energy: -13.071
bonds (distance) P-C4' energy: -16.256
flat angles C4'-P-C4' energy: -18.808
flat angles P-C4'-P energy: -7.102
tors. eta vs tors. theta energy: -15.550
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: 7
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -226.382449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.382449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.474142 (E_RNA)
where:
Base-Base interactions energy: -158.342
where: short stacking energy: -51.394
Base-Backbone interact. energy: 0.301
local terms energy: -68.432311
where:
bonds (distance) C4'-P energy: -13.691
bonds (distance) P-C4' energy: -14.090
flat angles C4'-P-C4' energy: -17.201
flat angles P-C4'-P energy: -12.507
tors. eta vs tors. theta energy: -10.944
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -332.010095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.010095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.130216 (E_RNA)
where:
Base-Base interactions energy: -231.331
where: short stacking energy: -92.028
Base-Backbone interact. energy: 0.334
local terms energy: -101.132948
where:
bonds (distance) C4'-P energy: -21.421
bonds (distance) P-C4' energy: -19.861
flat angles C4'-P-C4' energy: -20.414
flat angles P-C4'-P energy: -15.341
tors. eta vs tors. theta energy: -24.095
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: 5
=====================================
Write number: 408
Temperature: 0.964286
Total energy: -341.140263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.140263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.366888 (E_RNA)
where:
Base-Base interactions energy: -238.708
where: short stacking energy: -89.706
Base-Backbone interact. energy: -0.790
local terms energy: -101.869000
where:
bonds (distance) C4'-P energy: -20.316
bonds (distance) P-C4' energy: -20.754
flat angles C4'-P-C4' energy: -23.318
flat angles P-C4'-P energy: -15.835
tors. eta vs tors. theta energy: -21.646
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: 8
=====================================
Write number: 408
Temperature: 1.028571
Total energy: -325.104721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.104721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.359609 (E_RNA)
where:
Base-Base interactions energy: -233.476
where: short stacking energy: -96.020
Base-Backbone interact. energy: -0.736
local terms energy: -91.147615
where:
bonds (distance) C4'-P energy: -15.986
bonds (distance) P-C4' energy: -18.907
flat angles C4'-P-C4' energy: -15.718
flat angles P-C4'-P energy: -14.702
tors. eta vs tors. theta energy: -25.835
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: 3
=====================================
Write number: 408
Temperature: 1.092857
Total energy: -291.428733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.428733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.649754 (E_RNA)
where:
Base-Base interactions energy: -205.676
where: short stacking energy: -83.356
Base-Backbone interact. energy: -1.139
local terms energy: -84.834694
where:
bonds (distance) C4'-P energy: -13.765
bonds (distance) P-C4' energy: -22.302
flat angles C4'-P-C4' energy: -15.268
flat angles P-C4'-P energy: -14.200
tors. eta vs tors. theta energy: -19.299
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: 408
Temperature: 1.157143
Total energy: -302.943435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.943435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.995743 (E_RNA)
where:
Base-Base interactions energy: -216.246
where: short stacking energy: -87.095
Base-Backbone interact. energy: -0.250
local terms energy: -86.500015
where:
bonds (distance) C4'-P energy: -13.828
bonds (distance) P-C4' energy: -16.599
flat angles C4'-P-C4' energy: -18.307
flat angles P-C4'-P energy: -16.826
tors. eta vs tors. theta energy: -20.939
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 408
Temperature: 1.221429
Total energy: -270.175011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.175011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.833834 (E_RNA)
where:
Base-Base interactions energy: -192.010
where: short stacking energy: -68.124
Base-Backbone interact. energy: -0.822
local terms energy: -78.002056
where:
bonds (distance) C4'-P energy: -17.412
bonds (distance) P-C4' energy: -19.235
flat angles C4'-P-C4' energy: -17.290
flat angles P-C4'-P energy: -11.582
tors. eta vs tors. theta energy: -12.482
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 408
Temperature: 1.285714
Total energy: -263.454179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.454179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.581573 (E_RNA)
where:
Base-Base interactions energy: -188.679
where: short stacking energy: -72.764
Base-Backbone interact. energy: -0.271
local terms energy: -74.630741
where:
bonds (distance) C4'-P energy: -13.481
bonds (distance) P-C4' energy: -19.015
flat angles C4'-P-C4' energy: -16.112
flat angles P-C4'-P energy: -11.329
tors. eta vs tors. theta energy: -14.694
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: 7
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -212.142689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.142689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.905686 (E_RNA)
where:
Base-Base interactions energy: -155.555
where: short stacking energy: -56.183
Base-Backbone interact. energy: -1.048
local terms energy: -58.302453
where:
bonds (distance) C4'-P energy: -17.649
bonds (distance) P-C4' energy: -10.872
flat angles C4'-P-C4' energy: -9.640
flat angles P-C4'-P energy: -4.120
tors. eta vs tors. theta energy: -16.022
Dist. restrs. and SS energy: 2.763 (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: 6
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -343.209658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.209658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.362743 (E_RNA)
where:
Base-Base interactions energy: -245.762
where: short stacking energy: -94.696
Base-Backbone interact. energy: 0.175
local terms energy: -97.774848
where:
bonds (distance) C4'-P energy: -21.102
bonds (distance) P-C4' energy: -19.227
flat angles C4'-P-C4' energy: -22.543
flat angles P-C4'-P energy: -14.550
tors. eta vs tors. theta energy: -20.352
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: 5
=====================================
Write number: 409
Temperature: 0.964286
Total energy: -332.189926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.189926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.531266 (E_RNA)
where:
Base-Base interactions energy: -232.273
where: short stacking energy: -95.899
Base-Backbone interact. energy: -0.354
local terms energy: -99.904685
where:
bonds (distance) C4'-P energy: -17.055
bonds (distance) P-C4' energy: -23.794
flat angles C4'-P-C4' energy: -21.652
flat angles P-C4'-P energy: -15.304
tors. eta vs tors. theta energy: -22.100
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: 3, replica: 8
=====================================
Write number: 409
Temperature: 1.028571
Total energy: -328.169195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.169195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.282481 (E_RNA)
where:
Base-Base interactions energy: -235.860
where: short stacking energy: -90.577
Base-Backbone interact. energy: -0.472
local terms energy: -91.950182
where:
bonds (distance) C4'-P energy: -17.736
bonds (distance) P-C4' energy: -21.784
flat angles C4'-P-C4' energy: -18.447
flat angles P-C4'-P energy: -10.527
tors. eta vs tors. theta energy: -23.456
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: 2
=====================================
Write number: 409
Temperature: 1.092857
Total energy: -296.809905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.809905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.841613 (E_RNA)
where:
Base-Base interactions energy: -214.942
where: short stacking energy: -81.228
Base-Backbone interact. energy: -0.259
local terms energy: -81.640993
where:
bonds (distance) C4'-P energy: -18.592
bonds (distance) P-C4' energy: -16.156
flat angles C4'-P-C4' energy: -13.815
flat angles P-C4'-P energy: -14.427
tors. eta vs tors. theta energy: -18.651
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 409
Temperature: 1.157143
Total energy: -308.873440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.873440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.903868 (E_RNA)
where:
Base-Base interactions energy: -229.126
where: short stacking energy: -90.239
Base-Backbone interact. energy: -0.955
local terms energy: -78.823192
where:
bonds (distance) C4'-P energy: -14.219
bonds (distance) P-C4' energy: -17.611
flat angles C4'-P-C4' energy: -21.307
flat angles P-C4'-P energy: -5.552
tors. eta vs tors. theta energy: -20.134
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: 4
=====================================
Write number: 409
Temperature: 1.221429
Total energy: -272.686394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.686394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.810513 (E_RNA)
where:
Base-Base interactions energy: -194.026
where: short stacking energy: -72.267
Base-Backbone interact. energy: -0.055
local terms energy: -78.729722
where:
bonds (distance) C4'-P energy: -13.862
bonds (distance) P-C4' energy: -20.284
flat angles C4'-P-C4' energy: -19.845
flat angles P-C4'-P energy: -9.945
tors. eta vs tors. theta energy: -14.794
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 409
Temperature: 1.285714
Total energy: -265.093567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.093567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.176459 (E_RNA)
where:
Base-Base interactions energy: -192.860
where: short stacking energy: -65.716
Base-Backbone interact. energy: -0.783
local terms energy: -71.533256
where:
bonds (distance) C4'-P energy: -15.430
bonds (distance) P-C4' energy: -12.763
flat angles C4'-P-C4' energy: -19.655
flat angles P-C4'-P energy: -13.020
tors. eta vs tors. theta energy: -10.665
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -224.503692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.503692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.462431 (E_RNA)
where:
Base-Base interactions energy: -165.725
where: short stacking energy: -69.253
Base-Backbone interact. energy: -0.071
local terms energy: -61.666098
where:
bonds (distance) C4'-P energy: -18.296
bonds (distance) P-C4' energy: -16.643
flat angles C4'-P-C4' energy: -16.345
flat angles P-C4'-P energy: 3.061
tors. eta vs tors. theta energy: -13.443
Dist. restrs. and SS energy: 2.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -330.320142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.320142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.320142 (E_RNA)
where:
Base-Base interactions energy: -233.825
where: short stacking energy: -97.590
Base-Backbone interact. energy: -0.332
local terms energy: -96.163120
where:
bonds (distance) C4'-P energy: -17.045
bonds (distance) P-C4' energy: -23.303
flat angles C4'-P-C4' energy: -21.161
flat angles P-C4'-P energy: -12.748
tors. eta vs tors. theta energy: -21.906
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: 2, replica: 6
=====================================
Write number: 410
Temperature: 0.964286
Total energy: -335.764137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.764137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.837669 (E_RNA)
where:
Base-Base interactions energy: -237.041
where: short stacking energy: -85.721
Base-Backbone interact. energy: -0.613
local terms energy: -98.183266
where:
bonds (distance) C4'-P energy: -19.530
bonds (distance) P-C4' energy: -17.788
flat angles C4'-P-C4' energy: -19.628
flat angles P-C4'-P energy: -13.502
tors. eta vs tors. theta energy: -27.735
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 410
Temperature: 1.028571
Total energy: -299.470454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.470454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.586656 (E_RNA)
where:
Base-Base interactions energy: -210.039
where: short stacking energy: -82.132
Base-Backbone interact. energy: -0.662
local terms energy: -88.885614
where:
bonds (distance) C4'-P energy: -17.600
bonds (distance) P-C4' energy: -16.326
flat angles C4'-P-C4' energy: -19.539
flat angles P-C4'-P energy: -15.338
tors. eta vs tors. theta energy: -20.083
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 410
Temperature: 1.092857
Total energy: -313.483158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.483158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.745679 (E_RNA)
where:
Base-Base interactions energy: -217.931
where: short stacking energy: -93.398
Base-Backbone interact. energy: -0.481
local terms energy: -95.333593
where:
bonds (distance) C4'-P energy: -15.810
bonds (distance) P-C4' energy: -20.046
flat angles C4'-P-C4' energy: -21.625
flat angles P-C4'-P energy: -12.703
tors. eta vs tors. theta energy: -25.150
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 410
Temperature: 1.157143
Total energy: -303.008314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.008314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.129341 (E_RNA)
where:
Base-Base interactions energy: -215.813
where: short stacking energy: -84.738
Base-Backbone interact. energy: -0.912
local terms energy: -86.404503
where:
bonds (distance) C4'-P energy: -16.639
bonds (distance) P-C4' energy: -14.753
flat angles C4'-P-C4' energy: -21.523
flat angles P-C4'-P energy: -13.139
tors. eta vs tors. theta energy: -20.350
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: 4
=====================================
Write number: 410
Temperature: 1.221429
Total energy: -264.603190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.603190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.665467 (E_RNA)
where:
Base-Base interactions energy: -191.883
where: short stacking energy: -69.734
Base-Backbone interact. energy: -0.688
local terms energy: -72.093700
where:
bonds (distance) C4'-P energy: -15.046
bonds (distance) P-C4' energy: -18.011
flat angles C4'-P-C4' energy: -17.902
flat angles P-C4'-P energy: -9.137
tors. eta vs tors. theta energy: -11.998
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: 7
=====================================
Write number: 410
Temperature: 1.285714
Total energy: -255.084773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.084773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.084773 (E_RNA)
where:
Base-Base interactions energy: -178.716
where: short stacking energy: -67.394
Base-Backbone interact. energy: -0.686
local terms energy: -75.683452
where:
bonds (distance) C4'-P energy: -15.845
bonds (distance) P-C4' energy: -13.929
flat angles C4'-P-C4' energy: -21.072
flat angles P-C4'-P energy: -8.489
tors. eta vs tors. theta energy: -16.348
Dist. restrs. and SS energy: 0.000 (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: 410
Temperature: 1.350000
Total energy: -260.257386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.257386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.727881 (E_RNA)
where:
Base-Base interactions energy: -190.042
where: short stacking energy: -73.495
Base-Backbone interact. energy: -0.211
local terms energy: -70.475163
where:
bonds (distance) C4'-P energy: -9.912
bonds (distance) P-C4' energy: -19.488
flat angles C4'-P-C4' energy: -16.850
flat angles P-C4'-P energy: -9.815
tors. eta vs tors. theta energy: -14.411
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: 1, replica: 5
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -336.651361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.651361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.776377 (E_RNA)
where:
Base-Base interactions energy: -244.476
where: short stacking energy: -102.564
Base-Backbone interact. energy: -1.275
local terms energy: -91.024559
where:
bonds (distance) C4'-P energy: -17.546
bonds (distance) P-C4' energy: -15.798
flat angles C4'-P-C4' energy: -18.300
flat angles P-C4'-P energy: -14.462
tors. eta vs tors. theta energy: -24.918
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: 6
=====================================
Write number: 411
Temperature: 0.964286
Total energy: -338.429434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.429434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.546721 (E_RNA)
where:
Base-Base interactions energy: -240.921
where: short stacking energy: -96.674
Base-Backbone interact. energy: 0.721
local terms energy: -98.346551
where:
bonds (distance) C4'-P energy: -14.193
bonds (distance) P-C4' energy: -23.318
flat angles C4'-P-C4' energy: -21.068
flat angles P-C4'-P energy: -12.431
tors. eta vs tors. theta energy: -27.336
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: 2
=====================================
Write number: 411
Temperature: 1.028571
Total energy: -293.093628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.093628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.158556 (E_RNA)
where:
Base-Base interactions energy: -205.872
where: short stacking energy: -77.266
Base-Backbone interact. energy: -0.909
local terms energy: -86.377823
where:
bonds (distance) C4'-P energy: -18.159
bonds (distance) P-C4' energy: -21.281
flat angles C4'-P-C4' energy: -18.757
flat angles P-C4'-P energy: -9.497
tors. eta vs tors. theta energy: -18.684
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: 8
=====================================
Write number: 411
Temperature: 1.092857
Total energy: -321.315822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.315822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.472057 (E_RNA)
where:
Base-Base interactions energy: -236.257
where: short stacking energy: -83.250
Base-Backbone interact. energy: -1.227
local terms energy: -83.988093
where:
bonds (distance) C4'-P energy: -16.132
bonds (distance) P-C4' energy: -14.492
flat angles C4'-P-C4' energy: -16.855
flat angles P-C4'-P energy: -17.092
tors. eta vs tors. theta energy: -19.418
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 411
Temperature: 1.157143
Total energy: -308.078214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.078214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.151765 (E_RNA)
where:
Base-Base interactions energy: -222.653
where: short stacking energy: -84.609
Base-Backbone interact. energy: -1.002
local terms energy: -84.496400
where:
bonds (distance) C4'-P energy: -13.681
bonds (distance) P-C4' energy: -12.581
flat angles C4'-P-C4' energy: -20.923
flat angles P-C4'-P energy: -13.745
tors. eta vs tors. theta energy: -23.566
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: 411
Temperature: 1.221429
Total energy: -249.755131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.755131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.997950 (E_RNA)
where:
Base-Base interactions energy: -184.985
where: short stacking energy: -73.085
Base-Backbone interact. energy: -1.142
local terms energy: -63.870258
where:
bonds (distance) C4'-P energy: -11.187
bonds (distance) P-C4' energy: -10.440
flat angles C4'-P-C4' energy: -19.851
flat angles P-C4'-P energy: -9.118
tors. eta vs tors. theta energy: -13.274
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: 411
Temperature: 1.285714
Total energy: -254.573454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.573454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.236063 (E_RNA)
where:
Base-Base interactions energy: -181.462
where: short stacking energy: -73.121
Base-Backbone interact. energy: 3.239
local terms energy: -77.012145
where:
bonds (distance) C4'-P energy: -14.227
bonds (distance) P-C4' energy: -19.664
flat angles C4'-P-C4' energy: -16.639
flat angles P-C4'-P energy: -12.669
tors. eta vs tors. theta energy: -13.813
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -245.349520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.349520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.531392 (E_RNA)
where:
Base-Base interactions energy: -186.643
where: short stacking energy: -70.708
Base-Backbone interact. energy: -0.469
local terms energy: -58.419244
where:
bonds (distance) C4'-P energy: -12.570
bonds (distance) P-C4' energy: -13.093
flat angles C4'-P-C4' energy: -10.465
flat angles P-C4'-P energy: -6.501
tors. eta vs tors. theta energy: -15.791
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -342.297014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.297014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.371540 (E_RNA)
where:
Base-Base interactions energy: -247.461
where: short stacking energy: -104.317
Base-Backbone interact. energy: -1.448
local terms energy: -93.461714
where:
bonds (distance) C4'-P energy: -18.415
bonds (distance) P-C4' energy: -16.149
flat angles C4'-P-C4' energy: -20.069
flat angles P-C4'-P energy: -12.987
tors. eta vs tors. theta energy: -25.842
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 412
Temperature: 0.964286
Total energy: -339.060518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.060518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.095240 (E_RNA)
where:
Base-Base interactions energy: -238.962
where: short stacking energy: -87.736
Base-Backbone interact. energy: 0.049
local terms energy: -100.182110
where:
bonds (distance) C4'-P energy: -21.933
bonds (distance) P-C4' energy: -23.712
flat angles C4'-P-C4' energy: -17.276
flat angles P-C4'-P energy: -12.442
tors. eta vs tors. theta energy: -24.819
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: 412
Temperature: 1.028571
Total energy: -306.769760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.769760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.060276 (E_RNA)
where:
Base-Base interactions energy: -215.263
where: short stacking energy: -83.182
Base-Backbone interact. energy: -1.029
local terms energy: -90.768209
where:
bonds (distance) C4'-P energy: -17.008
bonds (distance) P-C4' energy: -19.037
flat angles C4'-P-C4' energy: -20.941
flat angles P-C4'-P energy: -13.395
tors. eta vs tors. theta energy: -20.388
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: 8
=====================================
Write number: 412
Temperature: 1.092857
Total energy: -304.723577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.723577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.943083 (E_RNA)
where:
Base-Base interactions energy: -207.485
where: short stacking energy: -73.980
Base-Backbone interact. energy: -1.785
local terms energy: -95.673447
where:
bonds (distance) C4'-P energy: -15.273
bonds (distance) P-C4' energy: -24.002
flat angles C4'-P-C4' energy: -19.611
flat angles P-C4'-P energy: -17.510
tors. eta vs tors. theta energy: -19.277
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 412
Temperature: 1.157143
Total energy: -312.257697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.257697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.440641 (E_RNA)
where:
Base-Base interactions energy: -217.209
where: short stacking energy: -85.844
Base-Backbone interact. energy: -0.530
local terms energy: -94.701183
where:
bonds (distance) C4'-P energy: -19.670
bonds (distance) P-C4' energy: -14.957
flat angles C4'-P-C4' energy: -23.957
flat angles P-C4'-P energy: -11.789
tors. eta vs tors. theta energy: -24.327
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: 412
Temperature: 1.221429
Total energy: -268.038069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.038069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.198231 (E_RNA)
where:
Base-Base interactions energy: -186.754
where: short stacking energy: -65.100
Base-Backbone interact. energy: -0.625
local terms energy: -80.818812
where:
bonds (distance) C4'-P energy: -13.097
bonds (distance) P-C4' energy: -18.783
flat angles C4'-P-C4' energy: -21.874
flat angles P-C4'-P energy: -9.836
tors. eta vs tors. theta energy: -17.228
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 412
Temperature: 1.285714
Total energy: -284.138882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.138882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.309471 (E_RNA)
where:
Base-Base interactions energy: -207.427
where: short stacking energy: -71.833
Base-Backbone interact. energy: -0.533
local terms energy: -76.349671
where:
bonds (distance) C4'-P energy: -15.741
bonds (distance) P-C4' energy: -19.676
flat angles C4'-P-C4' energy: -15.015
flat angles P-C4'-P energy: -12.255
tors. eta vs tors. theta energy: -13.662
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: 8, replica: 4
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -249.951310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.951310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.200970 (E_RNA)
where:
Base-Base interactions energy: -172.394
where: short stacking energy: -67.942
Base-Backbone interact. energy: -0.102
local terms energy: -77.705167
where:
bonds (distance) C4'-P energy: -16.578
bonds (distance) P-C4' energy: -17.657
flat angles C4'-P-C4' energy: -20.028
flat angles P-C4'-P energy: -8.162
tors. eta vs tors. theta energy: -15.279
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: 1, replica: 6
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -343.986081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.986081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.028268 (E_RNA)
where:
Base-Base interactions energy: -247.890
where: short stacking energy: -99.138
Base-Backbone interact. energy: -1.510
local terms energy: -94.628687
where:
bonds (distance) C4'-P energy: -18.887
bonds (distance) P-C4' energy: -18.316
flat angles C4'-P-C4' energy: -16.682
flat angles P-C4'-P energy: -17.106
tors. eta vs tors. theta energy: -23.638
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: 5
=====================================
Write number: 413
Temperature: 0.964286
Total energy: -331.868942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.868942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.881146 (E_RNA)
where:
Base-Base interactions energy: -234.055
where: short stacking energy: -90.863
Base-Backbone interact. energy: -0.364
local terms energy: -97.462773
where:
bonds (distance) C4'-P energy: -19.988
bonds (distance) P-C4' energy: -19.410
flat angles C4'-P-C4' energy: -16.705
flat angles P-C4'-P energy: -17.141
tors. eta vs tors. theta energy: -24.219
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: 2
=====================================
Write number: 413
Temperature: 1.028571
Total energy: -307.045880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.045880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.148117 (E_RNA)
where:
Base-Base interactions energy: -217.560
where: short stacking energy: -84.770
Base-Backbone interact. energy: 0.799
local terms energy: -90.387429
where:
bonds (distance) C4'-P energy: -17.393
bonds (distance) P-C4' energy: -20.974
flat angles C4'-P-C4' energy: -15.906
flat angles P-C4'-P energy: -17.901
tors. eta vs tors. theta energy: -18.214
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: 413
Temperature: 1.092857
Total energy: -301.897602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.897602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.993352 (E_RNA)
where:
Base-Base interactions energy: -216.935
where: short stacking energy: -91.220
Base-Backbone interact. energy: -0.210
local terms energy: -84.847919
where:
bonds (distance) C4'-P energy: -13.981
bonds (distance) P-C4' energy: -14.333
flat angles C4'-P-C4' energy: -18.762
flat angles P-C4'-P energy: -15.452
tors. eta vs tors. theta energy: -22.319
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 413
Temperature: 1.157143
Total energy: -303.344248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.344248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.677163 (E_RNA)
where:
Base-Base interactions energy: -223.227
where: short stacking energy: -78.846
Base-Backbone interact. energy: -0.798
local terms energy: -79.652132
where:
bonds (distance) C4'-P energy: -17.166
bonds (distance) P-C4' energy: -19.045
flat angles C4'-P-C4' energy: -10.870
flat angles P-C4'-P energy: -9.261
tors. eta vs tors. theta energy: -23.311
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: 6, replica: 1
=====================================
Write number: 413
Temperature: 1.221429
Total energy: -273.325304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.325304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.457837 (E_RNA)
where:
Base-Base interactions energy: -191.420
where: short stacking energy: -76.267
Base-Backbone interact. energy: -0.535
local terms energy: -81.502364
where:
bonds (distance) C4'-P energy: -20.730
bonds (distance) P-C4' energy: -16.391
flat angles C4'-P-C4' energy: -19.912
flat angles P-C4'-P energy: -6.751
tors. eta vs tors. theta energy: -17.718
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: 7
=====================================
Write number: 413
Temperature: 1.285714
Total energy: -242.931177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.931177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.102315 (E_RNA)
where:
Base-Base interactions energy: -176.785
where: short stacking energy: -66.503
Base-Backbone interact. energy: -0.607
local terms energy: -65.710473
where:
bonds (distance) C4'-P energy: -2.232
bonds (distance) P-C4' energy: -17.427
flat angles C4'-P-C4' energy: -17.457
flat angles P-C4'-P energy: -11.001
tors. eta vs tors. theta energy: -17.594
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: 8, replica: 4
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -242.728767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.728767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.956363 (E_RNA)
where:
Base-Base interactions energy: -180.243
where: short stacking energy: -67.613
Base-Backbone interact. energy: 9.958
local terms energy: -72.671458
where:
bonds (distance) C4'-P energy: -18.064
bonds (distance) P-C4' energy: -13.109
flat angles C4'-P-C4' energy: -19.137
flat angles P-C4'-P energy: -8.371
tors. eta vs tors. theta energy: -13.991
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: 1, replica: 6
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -350.129256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.129256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.208848 (E_RNA)
where:
Base-Base interactions energy: -251.011
where: short stacking energy: -101.734
Base-Backbone interact. energy: -1.106
local terms energy: -98.092549
where:
bonds (distance) C4'-P energy: -16.628
bonds (distance) P-C4' energy: -19.570
flat angles C4'-P-C4' energy: -18.649
flat angles P-C4'-P energy: -15.923
tors. eta vs tors. theta energy: -27.323
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 414
Temperature: 0.964286
Total energy: -332.017550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.017550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.034018 (E_RNA)
where:
Base-Base interactions energy: -247.049
where: short stacking energy: -95.072
Base-Backbone interact. energy: -0.536
local terms energy: -84.448941
where:
bonds (distance) C4'-P energy: -13.915
bonds (distance) P-C4' energy: -18.312
flat angles C4'-P-C4' energy: -19.109
flat angles P-C4'-P energy: -11.152
tors. eta vs tors. theta energy: -21.960
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: 414
Temperature: 1.028571
Total energy: -326.705001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.705001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.819331 (E_RNA)
where:
Base-Base interactions energy: -234.342
where: short stacking energy: -91.162
Base-Backbone interact. energy: 0.160
local terms energy: -92.637119
where:
bonds (distance) C4'-P energy: -18.756
bonds (distance) P-C4' energy: -16.520
flat angles C4'-P-C4' energy: -20.390
flat angles P-C4'-P energy: -12.448
tors. eta vs tors. theta energy: -24.522
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 414
Temperature: 1.092857
Total energy: -308.006381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.006381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.012285 (E_RNA)
where:
Base-Base interactions energy: -223.261
where: short stacking energy: -86.671
Base-Backbone interact. energy: 1.255
local terms energy: -86.005956
where:
bonds (distance) C4'-P energy: -9.558
bonds (distance) P-C4' energy: -18.026
flat angles C4'-P-C4' energy: -20.622
flat angles P-C4'-P energy: -15.994
tors. eta vs tors. theta energy: -21.805
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: 3
=====================================
Write number: 414
Temperature: 1.157143
Total energy: -298.013455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.013455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.326740 (E_RNA)
where:
Base-Base interactions energy: -219.185
where: short stacking energy: -80.666
Base-Backbone interact. energy: -0.420
local terms energy: -78.721624
where:
bonds (distance) C4'-P energy: -16.921
bonds (distance) P-C4' energy: -12.965
flat angles C4'-P-C4' energy: -19.516
flat angles P-C4'-P energy: -7.966
tors. eta vs tors. theta energy: -21.354
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: 6, replica: 1
=====================================
Write number: 414
Temperature: 1.221429
Total energy: -282.678867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.678867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.054545 (E_RNA)
where:
Base-Base interactions energy: -199.652
where: short stacking energy: -82.080
Base-Backbone interact. energy: -0.384
local terms energy: -83.018789
where:
bonds (distance) C4'-P energy: -17.918
bonds (distance) P-C4' energy: -15.805
flat angles C4'-P-C4' energy: -18.641
flat angles P-C4'-P energy: -11.698
tors. eta vs tors. theta energy: -18.958
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: 7, replica: 4
=====================================
Write number: 414
Temperature: 1.285714
Total energy: -248.494473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.494473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.919366 (E_RNA)
where:
Base-Base interactions energy: -178.175
where: short stacking energy: -62.374
Base-Backbone interact. energy: 1.185
local terms energy: -71.929387
where:
bonds (distance) C4'-P energy: -15.174
bonds (distance) P-C4' energy: -16.434
flat angles C4'-P-C4' energy: -17.630
flat angles P-C4'-P energy: -10.764
tors. eta vs tors. theta energy: -11.927
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -244.253961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.253961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.834355 (E_RNA)
where:
Base-Base interactions energy: -176.416
where: short stacking energy: -72.014
Base-Backbone interact. energy: -0.350
local terms energy: -68.067644
where:
bonds (distance) C4'-P energy: -16.631
bonds (distance) P-C4' energy: -13.591
flat angles C4'-P-C4' energy: -11.904
flat angles P-C4'-P energy: -9.977
tors. eta vs tors. theta energy: -15.964
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -345.273813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.273813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.508594 (E_RNA)
where:
Base-Base interactions energy: -250.131
where: short stacking energy: -98.223
Base-Backbone interact. energy: 0.469
local terms energy: -95.846998
where:
bonds (distance) C4'-P energy: -17.215
bonds (distance) P-C4' energy: -16.253
flat angles C4'-P-C4' energy: -21.239
flat angles P-C4'-P energy: -16.862
tors. eta vs tors. theta energy: -24.279
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 415
Temperature: 0.964286
Total energy: -331.894130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.894130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.989106 (E_RNA)
where:
Base-Base interactions energy: -236.907
where: short stacking energy: -95.626
Base-Backbone interact. energy: -0.517
local terms energy: -94.565248
where:
bonds (distance) C4'-P energy: -17.426
bonds (distance) P-C4' energy: -17.305
flat angles C4'-P-C4' energy: -22.605
flat angles P-C4'-P energy: -15.009
tors. eta vs tors. theta energy: -22.220
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: 5
=====================================
Write number: 415
Temperature: 1.028571
Total energy: -330.382048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.382048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.515612 (E_RNA)
where:
Base-Base interactions energy: -242.627
where: short stacking energy: -93.473
Base-Backbone interact. energy: -0.416
local terms energy: -87.473195
where:
bonds (distance) C4'-P energy: -19.880
bonds (distance) P-C4' energy: -17.478
flat angles C4'-P-C4' energy: -16.857
flat angles P-C4'-P energy: -11.113
tors. eta vs tors. theta energy: -22.145
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: 415
Temperature: 1.092857
Total energy: -313.449893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.449893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.466205 (E_RNA)
where:
Base-Base interactions energy: -229.565
where: short stacking energy: -89.660
Base-Backbone interact. energy: -0.580
local terms energy: -83.321079
where:
bonds (distance) C4'-P energy: -12.743
bonds (distance) P-C4' energy: -16.897
flat angles C4'-P-C4' energy: -18.758
flat angles P-C4'-P energy: -15.682
tors. eta vs tors. theta energy: -19.241
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: 2
=====================================
Write number: 415
Temperature: 1.157143
Total energy: -292.765294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.765294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.613875 (E_RNA)
where:
Base-Base interactions energy: -209.198
where: short stacking energy: -87.365
Base-Backbone interact. energy: -0.572
local terms energy: -83.843927
where:
bonds (distance) C4'-P energy: -16.597
bonds (distance) P-C4' energy: -18.914
flat angles C4'-P-C4' energy: -15.614
flat angles P-C4'-P energy: -12.647
tors. eta vs tors. theta energy: -20.072
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 415
Temperature: 1.221429
Total energy: -259.171620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.171620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.290072 (E_RNA)
where:
Base-Base interactions energy: -193.782
where: short stacking energy: -71.533
Base-Backbone interact. energy: 0.997
local terms energy: -66.504525
where:
bonds (distance) C4'-P energy: -12.874
bonds (distance) P-C4' energy: -18.777
flat angles C4'-P-C4' energy: -11.925
flat angles P-C4'-P energy: -9.724
tors. eta vs tors. theta energy: -13.205
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: 1
=====================================
Write number: 415
Temperature: 1.285714
Total energy: -270.557840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.557840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.656416 (E_RNA)
where:
Base-Base interactions energy: -201.919
where: short stacking energy: -77.083
Base-Backbone interact. energy: 0.745
local terms energy: -69.482843
where:
bonds (distance) C4'-P energy: -16.639
bonds (distance) P-C4' energy: -15.500
flat angles C4'-P-C4' energy: -7.490
flat angles P-C4'-P energy: -14.938
tors. eta vs tors. theta energy: -14.916
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: 7
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -249.869145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.869145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.869145 (E_RNA)
where:
Base-Base interactions energy: -174.260
where: short stacking energy: -63.708
Base-Backbone interact. energy: -0.646
local terms energy: -74.962789
where:
bonds (distance) C4'-P energy: -15.732
bonds (distance) P-C4' energy: -20.794
flat angles C4'-P-C4' energy: -15.828
flat angles P-C4'-P energy: -10.279
tors. eta vs tors. theta energy: -12.330
Dist. restrs. and SS energy: 0.000 (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: 6
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -343.371415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.371415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.490263 (E_RNA)
where:
Base-Base interactions energy: -241.381
where: short stacking energy: -98.090
Base-Backbone interact. energy: -0.611
local terms energy: -101.498173
where:
bonds (distance) C4'-P energy: -18.734
bonds (distance) P-C4' energy: -18.864
flat angles C4'-P-C4' energy: -21.000
flat angles P-C4'-P energy: -14.506
tors. eta vs tors. theta energy: -28.394
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 416
Temperature: 0.964286
Total energy: -327.489339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.489339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.617285 (E_RNA)
where:
Base-Base interactions energy: -233.749
where: short stacking energy: -88.942
Base-Backbone interact. energy: -0.611
local terms energy: -93.256863
where:
bonds (distance) C4'-P energy: -14.624
bonds (distance) P-C4' energy: -21.479
flat angles C4'-P-C4' energy: -22.065
flat angles P-C4'-P energy: -11.622
tors. eta vs tors. theta energy: -23.468
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: 3
=====================================
Write number: 416
Temperature: 1.028571
Total energy: -310.707987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.707987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.753964 (E_RNA)
where:
Base-Base interactions energy: -221.631
where: short stacking energy: -82.700
Base-Backbone interact. energy: -0.981
local terms energy: -88.141368
where:
bonds (distance) C4'-P energy: -14.790
bonds (distance) P-C4' energy: -19.437
flat angles C4'-P-C4' energy: -20.613
flat angles P-C4'-P energy: -12.425
tors. eta vs tors. theta energy: -20.877
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: 5
=====================================
Write number: 416
Temperature: 1.092857
Total energy: -322.846539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.846539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.999423 (E_RNA)
where:
Base-Base interactions energy: -233.816
where: short stacking energy: -88.680
Base-Backbone interact. energy: -0.779
local terms energy: -88.404235
where:
bonds (distance) C4'-P energy: -17.124
bonds (distance) P-C4' energy: -13.969
flat angles C4'-P-C4' energy: -19.131
flat angles P-C4'-P energy: -14.141
tors. eta vs tors. theta energy: -24.040
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: 2
=====================================
Write number: 416
Temperature: 1.157143
Total energy: -290.868376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.868376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.235606 (E_RNA)
where:
Base-Base interactions energy: -224.667
where: short stacking energy: -81.143
Base-Backbone interact. energy: -0.067
local terms energy: -66.501558
where:
bonds (distance) C4'-P energy: -16.109
bonds (distance) P-C4' energy: -9.842
flat angles C4'-P-C4' energy: -13.111
flat angles P-C4'-P energy: -8.826
tors. eta vs tors. theta energy: -18.614
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: 6, replica: 4
=====================================
Write number: 416
Temperature: 1.221429
Total energy: -264.943362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.943362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.142838 (E_RNA)
where:
Base-Base interactions energy: -181.044
where: short stacking energy: -68.061
Base-Backbone interact. energy: -0.134
local terms energy: -83.964714
where:
bonds (distance) C4'-P energy: -20.767
bonds (distance) P-C4' energy: -21.037
flat angles C4'-P-C4' energy: -19.680
flat angles P-C4'-P energy: -11.196
tors. eta vs tors. theta energy: -11.285
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: 7, replica: 7
=====================================
Write number: 416
Temperature: 1.285714
Total energy: -245.341414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.341414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.363870 (E_RNA)
where:
Base-Base interactions energy: -181.945
where: short stacking energy: -64.896
Base-Backbone interact. energy: -0.635
local terms energy: -62.783908
where:
bonds (distance) C4'-P energy: -9.842
bonds (distance) P-C4' energy: -17.166
flat angles C4'-P-C4' energy: -18.144
flat angles P-C4'-P energy: -4.305
tors. eta vs tors. theta energy: -13.327
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -278.818693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.818693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.935831 (E_RNA)
where:
Base-Base interactions energy: -201.959
where: short stacking energy: -78.588
Base-Backbone interact. energy: -0.664
local terms energy: -76.313090
where:
bonds (distance) C4'-P energy: -16.516
bonds (distance) P-C4' energy: -16.488
flat angles C4'-P-C4' energy: -13.087
flat angles P-C4'-P energy: -13.209
tors. eta vs tors. theta energy: -17.013
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: 1, replica: 6
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -344.080689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.080689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.231685 (E_RNA)
where:
Base-Base interactions energy: -243.737
where: short stacking energy: -106.066
Base-Backbone interact. energy: -0.888
local terms energy: -99.606537
where:
bonds (distance) C4'-P energy: -20.228
bonds (distance) P-C4' energy: -20.285
flat angles C4'-P-C4' energy: -20.662
flat angles P-C4'-P energy: -11.069
tors. eta vs tors. theta energy: -27.362
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: 8
=====================================
Write number: 417
Temperature: 0.964286
Total energy: -334.844613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.844613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.850759 (E_RNA)
where:
Base-Base interactions energy: -235.295
where: short stacking energy: -92.389
Base-Backbone interact. energy: -0.717
local terms energy: -98.838793
where:
bonds (distance) C4'-P energy: -20.046
bonds (distance) P-C4' energy: -22.657
flat angles C4'-P-C4' energy: -18.719
flat angles P-C4'-P energy: -13.158
tors. eta vs tors. theta energy: -24.258
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: 3
=====================================
Write number: 417
Temperature: 1.028571
Total energy: -307.700187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.700187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.700187 (E_RNA)
where:
Base-Base interactions energy: -217.428
where: short stacking energy: -73.066
Base-Backbone interact. energy: -0.451
local terms energy: -89.821449
where:
bonds (distance) C4'-P energy: -15.501
bonds (distance) P-C4' energy: -24.933
flat angles C4'-P-C4' energy: -16.214
flat angles P-C4'-P energy: -14.411
tors. eta vs tors. theta energy: -18.763
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 417
Temperature: 1.092857
Total energy: -313.027250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.027250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.100904 (E_RNA)
where:
Base-Base interactions energy: -225.525
where: short stacking energy: -83.156
Base-Backbone interact. energy: -0.362
local terms energy: -87.213835
where:
bonds (distance) C4'-P energy: -17.651
bonds (distance) P-C4' energy: -17.575
flat angles C4'-P-C4' energy: -17.143
flat angles P-C4'-P energy: -14.643
tors. eta vs tors. theta energy: -20.202
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: 417
Temperature: 1.157143
Total energy: -297.479140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.479140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.632551 (E_RNA)
where:
Base-Base interactions energy: -217.757
where: short stacking energy: -84.524
Base-Backbone interact. energy: -0.945
local terms energy: -78.930707
where:
bonds (distance) C4'-P energy: -15.900
bonds (distance) P-C4' energy: -19.395
flat angles C4'-P-C4' energy: -11.544
flat angles P-C4'-P energy: -7.758
tors. eta vs tors. theta energy: -24.334
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: 7
=====================================
Write number: 417
Temperature: 1.221429
Total energy: -238.066535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.066535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.594610 (E_RNA)
where:
Base-Base interactions energy: -163.098
where: short stacking energy: -61.697
Base-Backbone interact. energy: -0.285
local terms energy: -75.211340
where:
bonds (distance) C4'-P energy: -19.306
bonds (distance) P-C4' energy: -19.977
flat angles C4'-P-C4' energy: -16.468
flat angles P-C4'-P energy: -8.294
tors. eta vs tors. theta energy: -11.167
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 417
Temperature: 1.285714
Total energy: -259.837442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.837442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.950649 (E_RNA)
where:
Base-Base interactions energy: -189.813
where: short stacking energy: -78.603
Base-Backbone interact. energy: 1.505
local terms energy: -71.642473
where:
bonds (distance) C4'-P energy: -12.484
bonds (distance) P-C4' energy: -13.309
flat angles C4'-P-C4' energy: -19.544
flat angles P-C4'-P energy: -9.197
tors. eta vs tors. theta energy: -17.109
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: 8, replica: 1
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -275.777926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.777926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.923424 (E_RNA)
where:
Base-Base interactions energy: -201.313
where: short stacking energy: -81.632
Base-Backbone interact. energy: -0.039
local terms energy: -74.570710
where:
bonds (distance) C4'-P energy: -16.632
bonds (distance) P-C4' energy: -16.116
flat angles C4'-P-C4' energy: -10.270
flat angles P-C4'-P energy: -11.445
tors. eta vs tors. theta energy: -20.108
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -331.878533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.878533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.315677 (E_RNA)
where:
Base-Base interactions energy: -241.109
where: short stacking energy: -94.268
Base-Backbone interact. energy: -0.417
local terms energy: -90.789754
where:
bonds (distance) C4'-P energy: -18.876
bonds (distance) P-C4' energy: -20.632
flat angles C4'-P-C4' energy: -19.411
flat angles P-C4'-P energy: -9.032
tors. eta vs tors. theta energy: -22.839
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 418
Temperature: 0.964286
Total energy: -326.537530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.537530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.615615 (E_RNA)
where:
Base-Base interactions energy: -234.148
where: short stacking energy: -89.998
Base-Backbone interact. energy: -2.000
local terms energy: -90.467198
where:
bonds (distance) C4'-P energy: -15.902
bonds (distance) P-C4' energy: -16.885
flat angles C4'-P-C4' energy: -23.834
flat angles P-C4'-P energy: -11.162
tors. eta vs tors. theta energy: -22.684
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: 3
=====================================
Write number: 418
Temperature: 1.028571
Total energy: -319.313407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.313407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.376281 (E_RNA)
where:
Base-Base interactions energy: -225.095
where: short stacking energy: -86.969
Base-Backbone interact. energy: -0.321
local terms energy: -93.960215
where:
bonds (distance) C4'-P energy: -22.597
bonds (distance) P-C4' energy: -20.796
flat angles C4'-P-C4' energy: -18.904
flat angles P-C4'-P energy: -8.992
tors. eta vs tors. theta energy: -22.670
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 418
Temperature: 1.092857
Total energy: -321.805766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.805766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.879836 (E_RNA)
where:
Base-Base interactions energy: -230.473
where: short stacking energy: -87.542
Base-Backbone interact. energy: -0.909
local terms energy: -90.498547
where:
bonds (distance) C4'-P energy: -19.053
bonds (distance) P-C4' energy: -15.467
flat angles C4'-P-C4' energy: -22.290
flat angles P-C4'-P energy: -12.461
tors. eta vs tors. theta energy: -21.228
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: 418
Temperature: 1.157143
Total energy: -293.639523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.639523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.823507 (E_RNA)
where:
Base-Base interactions energy: -207.371
where: short stacking energy: -89.739
Base-Backbone interact. energy: -1.196
local terms energy: -85.256930
where:
bonds (distance) C4'-P energy: -16.574
bonds (distance) P-C4' energy: -17.929
flat angles C4'-P-C4' energy: -17.304
flat angles P-C4'-P energy: -14.528
tors. eta vs tors. theta energy: -18.922
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: 7
=====================================
Write number: 418
Temperature: 1.221429
Total energy: -228.910865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.910865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.308816 (E_RNA)
where:
Base-Base interactions energy: -163.607
where: short stacking energy: -64.633
Base-Backbone interact. energy: -0.198
local terms energy: -65.503545
where:
bonds (distance) C4'-P energy: -5.602
bonds (distance) P-C4' energy: -21.136
flat angles C4'-P-C4' energy: -14.376
flat angles P-C4'-P energy: -13.233
tors. eta vs tors. theta energy: -11.157
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 418
Temperature: 1.285714
Total energy: -272.530121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.530121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.818241 (E_RNA)
where:
Base-Base interactions energy: -195.231
where: short stacking energy: -74.370
Base-Backbone interact. energy: -0.711
local terms energy: -76.876193
where:
bonds (distance) C4'-P energy: -17.287
bonds (distance) P-C4' energy: -14.362
flat angles C4'-P-C4' energy: -20.039
flat angles P-C4'-P energy: -11.361
tors. eta vs tors. theta energy: -13.827
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -246.398146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.398146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.591200 (E_RNA)
where:
Base-Base interactions energy: -178.643
where: short stacking energy: -74.472
Base-Backbone interact. energy: 0.122
local terms energy: -68.070025
where:
bonds (distance) C4'-P energy: -14.698
bonds (distance) P-C4' energy: -14.577
flat angles C4'-P-C4' energy: -15.982
flat angles P-C4'-P energy: -7.472
tors. eta vs tors. theta energy: -15.342
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: 8
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -330.268325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.268325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.523416 (E_RNA)
where:
Base-Base interactions energy: -239.325
where: short stacking energy: -87.263
Base-Backbone interact. energy: -0.535
local terms energy: -90.663901
where:
bonds (distance) C4'-P energy: -18.336
bonds (distance) P-C4' energy: -18.980
flat angles C4'-P-C4' energy: -20.870
flat angles P-C4'-P energy: -11.444
tors. eta vs tors. theta energy: -21.034
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: 3
=====================================
Write number: 419
Temperature: 0.964286
Total energy: -325.532871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.532871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.566285 (E_RNA)
where:
Base-Base interactions energy: -228.700
where: short stacking energy: -95.256
Base-Backbone interact. energy: -0.389
local terms energy: -96.476627
where:
bonds (distance) C4'-P energy: -18.468
bonds (distance) P-C4' energy: -22.427
flat angles C4'-P-C4' energy: -21.958
flat angles P-C4'-P energy: -13.746
tors. eta vs tors. theta energy: -19.877
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: 6
=====================================
Write number: 419
Temperature: 1.028571
Total energy: -324.299230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.299230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.337188 (E_RNA)
where:
Base-Base interactions energy: -232.490
where: short stacking energy: -97.360
Base-Backbone interact. energy: -0.414
local terms energy: -91.433143
where:
bonds (distance) C4'-P energy: -12.975
bonds (distance) P-C4' energy: -20.802
flat angles C4'-P-C4' energy: -20.364
flat angles P-C4'-P energy: -10.253
tors. eta vs tors. theta energy: -27.040
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: 419
Temperature: 1.092857
Total energy: -312.905465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.905465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.040953 (E_RNA)
where:
Base-Base interactions energy: -228.196
where: short stacking energy: -88.206
Base-Backbone interact. energy: -0.843
local terms energy: -84.001501
where:
bonds (distance) C4'-P energy: -15.211
bonds (distance) P-C4' energy: -19.774
flat angles C4'-P-C4' energy: -21.297
flat angles P-C4'-P energy: -7.983
tors. eta vs tors. theta energy: -19.736
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 419
Temperature: 1.157143
Total energy: -309.644275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.644275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.700380 (E_RNA)
where:
Base-Base interactions energy: -225.862
where: short stacking energy: -91.572
Base-Backbone interact. energy: -0.546
local terms energy: -83.292761
where:
bonds (distance) C4'-P energy: -15.704
bonds (distance) P-C4' energy: -19.072
flat angles C4'-P-C4' energy: -14.349
flat angles P-C4'-P energy: -13.690
tors. eta vs tors. theta energy: -20.478
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: 419
Temperature: 1.221429
Total energy: -287.950523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.950523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.060382 (E_RNA)
where:
Base-Base interactions energy: -209.674
where: short stacking energy: -77.363
Base-Backbone interact. energy: -0.966
local terms energy: -77.419575
where:
bonds (distance) C4'-P energy: -13.716
bonds (distance) P-C4' energy: -18.265
flat angles C4'-P-C4' energy: -14.806
flat angles P-C4'-P energy: -13.987
tors. eta vs tors. theta energy: -16.646
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 419
Temperature: 1.285714
Total energy: -242.689607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.689607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.927041 (E_RNA)
where:
Base-Base interactions energy: -181.374
where: short stacking energy: -70.431
Base-Backbone interact. energy: -1.082
local terms energy: -60.471297
where:
bonds (distance) C4'-P energy: -14.900
bonds (distance) P-C4' energy: -17.041
flat angles C4'-P-C4' energy: -12.898
flat angles P-C4'-P energy: -3.566
tors. eta vs tors. theta energy: -12.066
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: 4
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -228.336008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.336008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.635797 (E_RNA)
where:
Base-Base interactions energy: -163.900
where: short stacking energy: -57.429
Base-Backbone interact. energy: -0.455
local terms energy: -64.280553
where:
bonds (distance) C4'-P energy: -16.694
bonds (distance) P-C4' energy: -19.520
flat angles C4'-P-C4' energy: -16.071
flat angles P-C4'-P energy: -2.625
tors. eta vs tors. theta energy: -9.371
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -339.406596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.406596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.455350 (E_RNA)
where:
Base-Base interactions energy: -242.271
where: short stacking energy: -95.656
Base-Backbone interact. energy: -0.241
local terms energy: -96.943467
where:
bonds (distance) C4'-P energy: -18.673
bonds (distance) P-C4' energy: -21.646
flat angles C4'-P-C4' energy: -18.858
flat angles P-C4'-P energy: -16.416
tors. eta vs tors. theta energy: -21.351
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: 3
=====================================
Write number: 420
Temperature: 0.964286
Total energy: -316.212574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.212574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.212574 (E_RNA)
where:
Base-Base interactions energy: -228.146
where: short stacking energy: -89.791
Base-Backbone interact. energy: -0.509
local terms energy: -87.557847
where:
bonds (distance) C4'-P energy: -17.554
bonds (distance) P-C4' energy: -17.366
flat angles C4'-P-C4' energy: -17.166
flat angles P-C4'-P energy: -11.429
tors. eta vs tors. theta energy: -24.042
Dist. restrs. and SS energy: -0.000 (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: 420
Temperature: 1.028571
Total energy: -301.036249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.036249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.223084 (E_RNA)
where:
Base-Base interactions energy: -218.549
where: short stacking energy: -83.121
Base-Backbone interact. energy: -0.479
local terms energy: -82.195434
where:
bonds (distance) C4'-P energy: -15.443
bonds (distance) P-C4' energy: -17.618
flat angles C4'-P-C4' energy: -21.541
flat angles P-C4'-P energy: -9.409
tors. eta vs tors. theta energy: -18.185
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 420
Temperature: 1.092857
Total energy: -315.329369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.329369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.515828 (E_RNA)
where:
Base-Base interactions energy: -224.569
where: short stacking energy: -89.231
Base-Backbone interact. energy: -0.353
local terms energy: -90.593467
where:
bonds (distance) C4'-P energy: -14.445
bonds (distance) P-C4' energy: -16.704
flat angles C4'-P-C4' energy: -21.938
flat angles P-C4'-P energy: -15.249
tors. eta vs tors. theta energy: -22.257
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 420
Temperature: 1.157143
Total energy: -311.025037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.025037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.063407 (E_RNA)
where:
Base-Base interactions energy: -221.468
where: short stacking energy: -87.570
Base-Backbone interact. energy: 0.129
local terms energy: -89.723729
where:
bonds (distance) C4'-P energy: -19.098
bonds (distance) P-C4' energy: -18.688
flat angles C4'-P-C4' energy: -16.658
flat angles P-C4'-P energy: -16.246
tors. eta vs tors. theta energy: -19.034
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 420
Temperature: 1.221429
Total energy: -286.993211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.993211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.490910 (E_RNA)
where:
Base-Base interactions energy: -203.217
where: short stacking energy: -82.633
Base-Backbone interact. energy: -0.243
local terms energy: -84.031647
where:
bonds (distance) C4'-P energy: -13.889
bonds (distance) P-C4' energy: -19.272
flat angles C4'-P-C4' energy: -17.564
flat angles P-C4'-P energy: -13.673
tors. eta vs tors. theta energy: -19.635
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: 7, replica: 4
=====================================
Write number: 420
Temperature: 1.285714
Total energy: -227.696567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.696567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.104145 (E_RNA)
where:
Base-Base interactions energy: -159.678
where: short stacking energy: -51.072
Base-Backbone interact. energy: -0.110
local terms energy: -68.315894
where:
bonds (distance) C4'-P energy: -18.214
bonds (distance) P-C4' energy: -17.663
flat angles C4'-P-C4' energy: -17.777
flat angles P-C4'-P energy: -8.884
tors. eta vs tors. theta energy: -5.778
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: 8, replica: 7
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -231.354166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.354166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.607347 (E_RNA)
where:
Base-Base interactions energy: -163.885
where: short stacking energy: -56.190
Base-Backbone interact. energy: -0.868
local terms energy: -66.853708
where:
bonds (distance) C4'-P energy: -18.134
bonds (distance) P-C4' energy: -14.230
flat angles C4'-P-C4' energy: -11.689
flat angles P-C4'-P energy: -12.383
tors. eta vs tors. theta energy: -10.417
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: 8
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -333.523873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.523873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.602113 (E_RNA)
where:
Base-Base interactions energy: -238.924
where: short stacking energy: -92.696
Base-Backbone interact. energy: -0.845
local terms energy: -93.832671
where:
bonds (distance) C4'-P energy: -17.862
bonds (distance) P-C4' energy: -18.935
flat angles C4'-P-C4' energy: -20.577
flat angles P-C4'-P energy: -13.362
tors. eta vs tors. theta energy: -23.097
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: 3
=====================================
Write number: 421
Temperature: 0.964286
Total energy: -316.858063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.858063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.987581 (E_RNA)
where:
Base-Base interactions energy: -229.651
where: short stacking energy: -93.342
Base-Backbone interact. energy: -0.640
local terms energy: -86.696514
where:
bonds (distance) C4'-P energy: -13.296
bonds (distance) P-C4' energy: -17.037
flat angles C4'-P-C4' energy: -21.104
flat angles P-C4'-P energy: -13.016
tors. eta vs tors. theta energy: -22.243
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: 2
=====================================
Write number: 421
Temperature: 1.028571
Total energy: -298.297768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.297768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.696418 (E_RNA)
where:
Base-Base interactions energy: -209.556
where: short stacking energy: -82.681
Base-Backbone interact. energy: -0.412
local terms energy: -88.728060
where:
bonds (distance) C4'-P energy: -18.983
bonds (distance) P-C4' energy: -16.656
flat angles C4'-P-C4' energy: -21.297
flat angles P-C4'-P energy: -11.397
tors. eta vs tors. theta energy: -20.394
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: 4, replica: 6
=====================================
Write number: 421
Temperature: 1.092857
Total energy: -317.391955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.391955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.468408 (E_RNA)
where:
Base-Base interactions energy: -227.576
where: short stacking energy: -88.558
Base-Backbone interact. energy: -0.597
local terms energy: -89.295217
where:
bonds (distance) C4'-P energy: -17.823
bonds (distance) P-C4' energy: -14.802
flat angles C4'-P-C4' energy: -20.117
flat angles P-C4'-P energy: -11.841
tors. eta vs tors. theta energy: -24.712
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: 421
Temperature: 1.157143
Total energy: -278.974406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.974406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.191759 (E_RNA)
where:
Base-Base interactions energy: -206.562
where: short stacking energy: -79.977
Base-Backbone interact. energy: -0.811
local terms energy: -71.819280
where:
bonds (distance) C4'-P energy: -14.330
bonds (distance) P-C4' energy: -14.419
flat angles C4'-P-C4' energy: -16.417
flat angles P-C4'-P energy: -8.676
tors. eta vs tors. theta energy: -17.976
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: 6, replica: 1
=====================================
Write number: 421
Temperature: 1.221429
Total energy: -294.158408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.158408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.269323 (E_RNA)
where:
Base-Base interactions energy: -208.511
where: short stacking energy: -88.698
Base-Backbone interact. energy: -0.136
local terms energy: -85.622283
where:
bonds (distance) C4'-P energy: -11.829
bonds (distance) P-C4' energy: -14.343
flat angles C4'-P-C4' energy: -21.670
flat angles P-C4'-P energy: -14.385
tors. eta vs tors. theta energy: -23.395
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: 421
Temperature: 1.285714
Total energy: -228.822217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.822217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.149402 (E_RNA)
where:
Base-Base interactions energy: -171.853
where: short stacking energy: -66.158
Base-Backbone interact. energy: -0.194
local terms energy: -57.102917
where:
bonds (distance) C4'-P energy: -8.177
bonds (distance) P-C4' energy: -16.473
flat angles C4'-P-C4' energy: -14.188
flat angles P-C4'-P energy: -6.392
tors. eta vs tors. theta energy: -11.872
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -229.367148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.367148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.877237 (E_RNA)
where:
Base-Base interactions energy: -162.740
where: short stacking energy: -58.668
Base-Backbone interact. energy: -0.803
local terms energy: -66.334499
where:
bonds (distance) C4'-P energy: -13.809
bonds (distance) P-C4' energy: -16.904
flat angles C4'-P-C4' energy: -14.859
flat angles P-C4'-P energy: -8.359
tors. eta vs tors. theta energy: -12.404
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -341.610616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.610616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.756609 (E_RNA)
where:
Base-Base interactions energy: -246.509
where: short stacking energy: -99.627
Base-Backbone interact. energy: -1.233
local terms energy: -94.015160
where:
bonds (distance) C4'-P energy: -18.038
bonds (distance) P-C4' energy: -21.626
flat angles C4'-P-C4' energy: -18.875
flat angles P-C4'-P energy: -13.847
tors. eta vs tors. theta energy: -21.630
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 422
Temperature: 0.964286
Total energy: -329.712799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.712799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.901875 (E_RNA)
where:
Base-Base interactions energy: -235.179
where: short stacking energy: -100.514
Base-Backbone interact. energy: -0.613
local terms energy: -94.109658
where:
bonds (distance) C4'-P energy: -14.531
bonds (distance) P-C4' energy: -15.717
flat angles C4'-P-C4' energy: -21.373
flat angles P-C4'-P energy: -15.092
tors. eta vs tors. theta energy: -27.397
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 422
Temperature: 1.028571
Total energy: -316.308735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.308735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.388824 (E_RNA)
where:
Base-Base interactions energy: -220.670
where: short stacking energy: -90.266
Base-Backbone interact. energy: -1.794
local terms energy: -93.925568
where:
bonds (distance) C4'-P energy: -19.886
bonds (distance) P-C4' energy: -17.862
flat angles C4'-P-C4' energy: -19.051
flat angles P-C4'-P energy: -13.481
tors. eta vs tors. theta energy: -23.645
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: 2
=====================================
Write number: 422
Temperature: 1.092857
Total energy: -277.564245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.564245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.618763 (E_RNA)
where:
Base-Base interactions energy: -195.493
where: short stacking energy: -71.833
Base-Backbone interact. energy: -1.640
local terms energy: -80.485521
where:
bonds (distance) C4'-P energy: -16.769
bonds (distance) P-C4' energy: -15.926
flat angles C4'-P-C4' energy: -19.151
flat angles P-C4'-P energy: -12.029
tors. eta vs tors. theta energy: -16.610
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: 422
Temperature: 1.157143
Total energy: -317.006646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.006646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.124275 (E_RNA)
where:
Base-Base interactions energy: -239.998
where: short stacking energy: -91.607
Base-Backbone interact. energy: 0.404
local terms energy: -77.530610
where:
bonds (distance) C4'-P energy: -13.750
bonds (distance) P-C4' energy: -14.286
flat angles C4'-P-C4' energy: -15.009
flat angles P-C4'-P energy: -13.517
tors. eta vs tors. theta energy: -20.968
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: 422
Temperature: 1.221429
Total energy: -270.989186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.989186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.447476 (E_RNA)
where:
Base-Base interactions energy: -195.360
where: short stacking energy: -80.877
Base-Backbone interact. energy: 0.195
local terms energy: -76.282354
where:
bonds (distance) C4'-P energy: -14.899
bonds (distance) P-C4' energy: -15.863
flat angles C4'-P-C4' energy: -13.727
flat angles P-C4'-P energy: -10.040
tors. eta vs tors. theta energy: -21.753
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 422
Temperature: 1.285714
Total energy: -253.681166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.681166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.853042 (E_RNA)
where:
Base-Base interactions energy: -175.856
where: short stacking energy: -66.155
Base-Backbone interact. energy: -0.351
local terms energy: -77.645782
where:
bonds (distance) C4'-P energy: -18.375
bonds (distance) P-C4' energy: -18.470
flat angles C4'-P-C4' energy: -18.647
flat angles P-C4'-P energy: -8.945
tors. eta vs tors. theta energy: -13.208
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -236.341866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.341866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.586177 (E_RNA)
where:
Base-Base interactions energy: -161.754
where: short stacking energy: -62.929
Base-Backbone interact. energy: -0.389
local terms energy: -74.443743
where:
bonds (distance) C4'-P energy: -19.102
bonds (distance) P-C4' energy: -16.739
flat angles C4'-P-C4' energy: -19.103
flat angles P-C4'-P energy: -8.323
tors. eta vs tors. theta energy: -11.176
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: 1, replica: 3
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -325.882329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.882329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.075806 (E_RNA)
where:
Base-Base interactions energy: -236.480
where: short stacking energy: -93.313
Base-Backbone interact. energy: 0.043
local terms energy: -89.639746
where:
bonds (distance) C4'-P energy: -17.469
bonds (distance) P-C4' energy: -17.247
flat angles C4'-P-C4' energy: -19.068
flat angles P-C4'-P energy: -13.301
tors. eta vs tors. theta energy: -22.554
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: 6
=====================================
Write number: 423
Temperature: 0.964286
Total energy: -321.186938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.186938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.296723 (E_RNA)
where:
Base-Base interactions energy: -227.362
where: short stacking energy: -93.990
Base-Backbone interact. energy: -0.570
local terms energy: -93.364515
where:
bonds (distance) C4'-P energy: -21.731
bonds (distance) P-C4' energy: -14.602
flat angles C4'-P-C4' energy: -17.836
flat angles P-C4'-P energy: -15.273
tors. eta vs tors. theta energy: -23.923
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 423
Temperature: 1.028571
Total energy: -321.142891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.142891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.276843 (E_RNA)
where:
Base-Base interactions energy: -224.200
where: short stacking energy: -92.637
Base-Backbone interact. energy: 0.132
local terms energy: -97.208941
where:
bonds (distance) C4'-P energy: -20.332
bonds (distance) P-C4' energy: -19.713
flat angles C4'-P-C4' energy: -16.740
flat angles P-C4'-P energy: -16.110
tors. eta vs tors. theta energy: -24.314
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: 1
=====================================
Write number: 423
Temperature: 1.092857
Total energy: -311.830107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.830107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.907527 (E_RNA)
where:
Base-Base interactions energy: -218.721
where: short stacking energy: -87.113
Base-Backbone interact. energy: 0.710
local terms energy: -93.895988
where:
bonds (distance) C4'-P energy: -18.147
bonds (distance) P-C4' energy: -18.321
flat angles C4'-P-C4' energy: -21.777
flat angles P-C4'-P energy: -12.543
tors. eta vs tors. theta energy: -23.109
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 423
Temperature: 1.157143
Total energy: -278.651976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.651976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.802866 (E_RNA)
where:
Base-Base interactions energy: -203.833
where: short stacking energy: -71.399
Base-Backbone interact. energy: -0.772
local terms energy: -74.197302
where:
bonds (distance) C4'-P energy: -17.368
bonds (distance) P-C4' energy: -18.642
flat angles C4'-P-C4' energy: -16.943
flat angles P-C4'-P energy: -7.884
tors. eta vs tors. theta energy: -13.361
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: 423
Temperature: 1.221429
Total energy: -281.917934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.917934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.158863 (E_RNA)
where:
Base-Base interactions energy: -201.805
where: short stacking energy: -79.987
Base-Backbone interact. energy: -0.067
local terms energy: -80.287544
where:
bonds (distance) C4'-P energy: -16.467
bonds (distance) P-C4' energy: -18.383
flat angles C4'-P-C4' energy: -16.296
flat angles P-C4'-P energy: -12.770
tors. eta vs tors. theta energy: -16.371
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 423
Temperature: 1.285714
Total energy: -263.052118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.052118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.166148 (E_RNA)
where:
Base-Base interactions energy: -182.388
where: short stacking energy: -68.912
Base-Backbone interact. energy: -0.543
local terms energy: -80.235072
where:
bonds (distance) C4'-P energy: -16.613
bonds (distance) P-C4' energy: -17.581
flat angles C4'-P-C4' energy: -18.272
flat angles P-C4'-P energy: -8.353
tors. eta vs tors. theta energy: -19.415
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: 4
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -242.178042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.178042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.302067 (E_RNA)
where:
Base-Base interactions energy: -182.225
where: short stacking energy: -61.521
Base-Backbone interact. energy: 0.167
local terms energy: -60.244533
where:
bonds (distance) C4'-P energy: -16.454
bonds (distance) P-C4' energy: -11.330
flat angles C4'-P-C4' energy: -13.461
flat angles P-C4'-P energy: -9.402
tors. eta vs tors. theta energy: -9.597
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -327.451570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.451570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.467504 (E_RNA)
where:
Base-Base interactions energy: -236.792
where: short stacking energy: -97.047
Base-Backbone interact. energy: 0.586
local terms energy: -91.261482
where:
bonds (distance) C4'-P energy: -17.770
bonds (distance) P-C4' energy: -15.459
flat angles C4'-P-C4' energy: -23.205
flat angles P-C4'-P energy: -12.531
tors. eta vs tors. theta energy: -22.295
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: 3
=====================================
Write number: 424
Temperature: 0.964286
Total energy: -321.552740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.552740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.743755 (E_RNA)
where:
Base-Base interactions energy: -226.897
where: short stacking energy: -83.150
Base-Backbone interact. energy: -0.295
local terms energy: -94.552200
where:
bonds (distance) C4'-P energy: -14.748
bonds (distance) P-C4' energy: -22.146
flat angles C4'-P-C4' energy: -19.821
flat angles P-C4'-P energy: -13.953
tors. eta vs tors. theta energy: -23.884
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: 1
=====================================
Write number: 424
Temperature: 1.028571
Total energy: -317.675622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.675622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.788573 (E_RNA)
where:
Base-Base interactions energy: -223.331
where: short stacking energy: -88.822
Base-Backbone interact. energy: -1.050
local terms energy: -93.408284
where:
bonds (distance) C4'-P energy: -16.482
bonds (distance) P-C4' energy: -18.712
flat angles C4'-P-C4' energy: -20.115
flat angles P-C4'-P energy: -14.154
tors. eta vs tors. theta energy: -23.945
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: 8
=====================================
Write number: 424
Temperature: 1.092857
Total energy: -319.822974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.822974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.019504 (E_RNA)
where:
Base-Base interactions energy: -223.423
where: short stacking energy: -87.214
Base-Backbone interact. energy: -0.405
local terms energy: -96.191670
where:
bonds (distance) C4'-P energy: -17.878
bonds (distance) P-C4' energy: -21.143
flat angles C4'-P-C4' energy: -22.247
flat angles P-C4'-P energy: -12.316
tors. eta vs tors. theta energy: -22.609
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: 5
=====================================
Write number: 424
Temperature: 1.157143
Total energy: -296.457808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.457808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.580048 (E_RNA)
where:
Base-Base interactions energy: -210.963
where: short stacking energy: -78.403
Base-Backbone interact. energy: -1.550
local terms energy: -84.067601
where:
bonds (distance) C4'-P energy: -12.268
bonds (distance) P-C4' energy: -19.905
flat angles C4'-P-C4' energy: -17.405
flat angles P-C4'-P energy: -14.072
tors. eta vs tors. theta energy: -20.418
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: 2
=====================================
Write number: 424
Temperature: 1.221429
Total energy: -290.014056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.014056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.447138 (E_RNA)
where:
Base-Base interactions energy: -196.410
where: short stacking energy: -75.118
Base-Backbone interact. energy: -0.379
local terms energy: -93.658407
where:
bonds (distance) C4'-P energy: -15.991
bonds (distance) P-C4' energy: -20.714
flat angles C4'-P-C4' energy: -20.224
flat angles P-C4'-P energy: -15.633
tors. eta vs tors. theta energy: -21.097
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: 7, replica: 4
=====================================
Write number: 424
Temperature: 1.285714
Total energy: -247.333734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.333734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.732657 (E_RNA)
where:
Base-Base interactions energy: -176.984
where: short stacking energy: -77.622
Base-Backbone interact. energy: 1.083
local terms energy: -71.832011
where:
bonds (distance) C4'-P energy: -15.066
bonds (distance) P-C4' energy: -18.045
flat angles C4'-P-C4' energy: -15.342
flat angles P-C4'-P energy: -5.784
tors. eta vs tors. theta energy: -17.595
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: 7
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -260.070814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.070814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.377707 (E_RNA)
where:
Base-Base interactions energy: -177.536
where: short stacking energy: -64.430
Base-Backbone interact. energy: 0.063
local terms energy: -82.904638
where:
bonds (distance) C4'-P energy: -18.942
bonds (distance) P-C4' energy: -20.676
flat angles C4'-P-C4' energy: -13.705
flat angles P-C4'-P energy: -14.439
tors. eta vs tors. theta energy: -15.144
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: 1, replica: 6
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -333.220825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.220825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.247283 (E_RNA)
where:
Base-Base interactions energy: -246.930
where: short stacking energy: -101.917
Base-Backbone interact. energy: -1.139
local terms energy: -85.178274
where:
bonds (distance) C4'-P energy: -15.490
bonds (distance) P-C4' energy: -16.717
flat angles C4'-P-C4' energy: -19.007
flat angles P-C4'-P energy: -11.619
tors. eta vs tors. theta energy: -22.345
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 425
Temperature: 0.964286
Total energy: -312.578388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.578388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.786987 (E_RNA)
where:
Base-Base interactions energy: -233.891
where: short stacking energy: -86.868
Base-Backbone interact. energy: -0.022
local terms energy: -78.874859
where:
bonds (distance) C4'-P energy: -13.390
bonds (distance) P-C4' energy: -13.716
flat angles C4'-P-C4' energy: -21.032
flat angles P-C4'-P energy: -11.222
tors. eta vs tors. theta energy: -19.516
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: 3, replica: 3
=====================================
Write number: 425
Temperature: 1.028571
Total energy: -325.866347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.866347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.964332 (E_RNA)
where:
Base-Base interactions energy: -236.044
where: short stacking energy: -96.954
Base-Backbone interact. energy: -0.871
local terms energy: -89.049301
where:
bonds (distance) C4'-P energy: -11.589
bonds (distance) P-C4' energy: -18.185
flat angles C4'-P-C4' energy: -22.400
flat angles P-C4'-P energy: -12.823
tors. eta vs tors. theta energy: -24.052
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 425
Temperature: 1.092857
Total energy: -321.953963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.953963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.429329 (E_RNA)
where:
Base-Base interactions energy: -235.098
where: short stacking energy: -95.206
Base-Backbone interact. energy: -0.370
local terms energy: -86.960834
where:
bonds (distance) C4'-P energy: -17.487
bonds (distance) P-C4' energy: -11.842
flat angles C4'-P-C4' energy: -19.936
flat angles P-C4'-P energy: -14.296
tors. eta vs tors. theta energy: -23.400
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: 5, replica: 5
=====================================
Write number: 425
Temperature: 1.157143
Total energy: -301.961138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.961138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.059128 (E_RNA)
where:
Base-Base interactions energy: -223.028
where: short stacking energy: -83.082
Base-Backbone interact. energy: -0.313
local terms energy: -78.717908
where:
bonds (distance) C4'-P energy: -13.865
bonds (distance) P-C4' energy: -16.383
flat angles C4'-P-C4' energy: -14.808
flat angles P-C4'-P energy: -11.518
tors. eta vs tors. theta energy: -22.144
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: 2
=====================================
Write number: 425
Temperature: 1.221429
Total energy: -270.022511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.022511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.575459 (E_RNA)
where:
Base-Base interactions energy: -187.837
where: short stacking energy: -75.278
Base-Backbone interact. energy: -0.309
local terms energy: -82.429222
where:
bonds (distance) C4'-P energy: -14.359
bonds (distance) P-C4' energy: -21.964
flat angles C4'-P-C4' energy: -16.004
flat angles P-C4'-P energy: -11.429
tors. eta vs tors. theta energy: -18.674
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: 7, replica: 4
=====================================
Write number: 425
Temperature: 1.285714
Total energy: -256.526731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.526731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.561876 (E_RNA)
where:
Base-Base interactions energy: -167.178
where: short stacking energy: -60.039
Base-Backbone interact. energy: 0.708
local terms energy: -90.092056
where:
bonds (distance) C4'-P energy: -18.949
bonds (distance) P-C4' energy: -22.656
flat angles C4'-P-C4' energy: -18.204
flat angles P-C4'-P energy: -13.981
tors. eta vs tors. theta energy: -16.302
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: 8, replica: 7
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -256.886931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.886931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.292370 (E_RNA)
where:
Base-Base interactions energy: -177.041
where: short stacking energy: -65.475
Base-Backbone interact. energy: -1.316
local terms energy: -78.936138
where:
bonds (distance) C4'-P energy: -16.073
bonds (distance) P-C4' energy: -17.704
flat angles C4'-P-C4' energy: -18.074
flat angles P-C4'-P energy: -12.288
tors. eta vs tors. theta energy: -14.797
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: 6
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -331.517593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.517593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.955089 (E_RNA)
where:
Base-Base interactions energy: -239.972
where: short stacking energy: -99.130
Base-Backbone interact. energy: -1.426
local terms energy: -90.557381
where:
bonds (distance) C4'-P energy: -16.685
bonds (distance) P-C4' energy: -18.256
flat angles C4'-P-C4' energy: -20.201
flat angles P-C4'-P energy: -11.205
tors. eta vs tors. theta energy: -24.211
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 426
Temperature: 0.964286
Total energy: -323.644767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.644767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.747754 (E_RNA)
where:
Base-Base interactions energy: -226.622
where: short stacking energy: -93.401
Base-Backbone interact. energy: -0.173
local terms energy: -96.952208
where:
bonds (distance) C4'-P energy: -22.170
bonds (distance) P-C4' energy: -17.825
flat angles C4'-P-C4' energy: -17.737
flat angles P-C4'-P energy: -14.712
tors. eta vs tors. theta energy: -24.508
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 426
Temperature: 1.028571
Total energy: -335.567540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.567540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.706373 (E_RNA)
where:
Base-Base interactions energy: -237.508
where: short stacking energy: -99.113
Base-Backbone interact. energy: -0.753
local terms energy: -97.445559
where:
bonds (distance) C4'-P energy: -17.743
bonds (distance) P-C4' energy: -20.829
flat angles C4'-P-C4' energy: -17.144
flat angles P-C4'-P energy: -17.279
tors. eta vs tors. theta energy: -24.451
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 426
Temperature: 1.092857
Total energy: -321.379976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.379976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.739598 (E_RNA)
where:
Base-Base interactions energy: -233.160
where: short stacking energy: -93.619
Base-Backbone interact. energy: 0.149
local terms energy: -88.728599
where:
bonds (distance) C4'-P energy: -17.844
bonds (distance) P-C4' energy: -17.811
flat angles C4'-P-C4' energy: -19.021
flat angles P-C4'-P energy: -10.448
tors. eta vs tors. theta energy: -23.605
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 426
Temperature: 1.157143
Total energy: -293.153811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.153811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.218913 (E_RNA)
where:
Base-Base interactions energy: -202.589
where: short stacking energy: -70.632
Base-Backbone interact. energy: -0.149
local terms energy: -90.480844
where:
bonds (distance) C4'-P energy: -13.422
bonds (distance) P-C4' energy: -22.209
flat angles C4'-P-C4' energy: -21.613
flat angles P-C4'-P energy: -12.120
tors. eta vs tors. theta energy: -21.117
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: 426
Temperature: 1.221429
Total energy: -310.579076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.579076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.855555 (E_RNA)
where:
Base-Base interactions energy: -226.552
where: short stacking energy: -84.744
Base-Backbone interact. energy: -0.231
local terms energy: -84.072340
where:
bonds (distance) C4'-P energy: -15.849
bonds (distance) P-C4' energy: -9.744
flat angles C4'-P-C4' energy: -21.793
flat angles P-C4'-P energy: -12.419
tors. eta vs tors. theta energy: -24.267
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 426
Temperature: 1.285714
Total energy: -238.315891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.315891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.963148 (E_RNA)
where:
Base-Base interactions energy: -166.281
where: short stacking energy: -69.949
Base-Backbone interact. energy: -0.428
local terms energy: -80.253521
where:
bonds (distance) C4'-P energy: -20.014
bonds (distance) P-C4' energy: -17.666
flat angles C4'-P-C4' energy: -18.277
flat angles P-C4'-P energy: -11.411
tors. eta vs tors. theta energy: -12.885
Dist. restrs. and SS energy: 8.647 (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: 4
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -252.118822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.118822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.552058 (E_RNA)
where:
Base-Base interactions energy: -192.061
where: short stacking energy: -73.350
Base-Backbone interact. energy: 3.279
local terms energy: -63.770353
where:
bonds (distance) C4'-P energy: -4.463
bonds (distance) P-C4' energy: -13.326
flat angles C4'-P-C4' energy: -19.598
flat angles P-C4'-P energy: -11.842
tors. eta vs tors. theta energy: -14.540
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: 6
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -334.881382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.881382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.896214 (E_RNA)
where:
Base-Base interactions energy: -244.622
where: short stacking energy: -96.966
Base-Backbone interact. energy: 0.368
local terms energy: -90.643178
where:
bonds (distance) C4'-P energy: -19.360
bonds (distance) P-C4' energy: -18.557
flat angles C4'-P-C4' energy: -18.643
flat angles P-C4'-P energy: -13.107
tors. eta vs tors. theta energy: -20.977
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: 427
Temperature: 0.964286
Total energy: -333.138255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.138255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.289077 (E_RNA)
where:
Base-Base interactions energy: -237.676
where: short stacking energy: -100.093
Base-Backbone interact. energy: -0.904
local terms energy: -94.708926
where:
bonds (distance) C4'-P energy: -14.563
bonds (distance) P-C4' energy: -20.154
flat angles C4'-P-C4' energy: -22.907
flat angles P-C4'-P energy: -13.004
tors. eta vs tors. theta energy: -24.081
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 427
Temperature: 1.028571
Total energy: -323.121829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.121829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.232423 (E_RNA)
where:
Base-Base interactions energy: -236.222
where: short stacking energy: -92.247
Base-Backbone interact. energy: -0.350
local terms energy: -86.659705
where:
bonds (distance) C4'-P energy: -13.112
bonds (distance) P-C4' energy: -17.309
flat angles C4'-P-C4' energy: -18.401
flat angles P-C4'-P energy: -14.801
tors. eta vs tors. theta energy: -23.037
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: 3
=====================================
Write number: 427
Temperature: 1.092857
Total energy: -309.910559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.910559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.176778 (E_RNA)
where:
Base-Base interactions energy: -227.114
where: short stacking energy: -88.836
Base-Backbone interact. energy: -0.211
local terms energy: -82.852348
where:
bonds (distance) C4'-P energy: -10.831
bonds (distance) P-C4' energy: -19.327
flat angles C4'-P-C4' energy: -16.460
flat angles P-C4'-P energy: -13.825
tors. eta vs tors. theta energy: -22.409
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 427
Temperature: 1.157143
Total energy: -289.171829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.171829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.594964 (E_RNA)
where:
Base-Base interactions energy: -208.382
where: short stacking energy: -75.449
Base-Backbone interact. energy: 0.719
local terms energy: -81.931994
where:
bonds (distance) C4'-P energy: -14.594
bonds (distance) P-C4' energy: -18.825
flat angles C4'-P-C4' energy: -18.633
flat angles P-C4'-P energy: -12.126
tors. eta vs tors. theta energy: -17.754
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: 5
=====================================
Write number: 427
Temperature: 1.221429
Total energy: -283.250255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.250255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.490836 (E_RNA)
where:
Base-Base interactions energy: -210.298
where: short stacking energy: -76.855
Base-Backbone interact. energy: -0.384
local terms energy: -72.809356
where:
bonds (distance) C4'-P energy: -8.519
bonds (distance) P-C4' energy: -15.864
flat angles C4'-P-C4' energy: -16.915
flat angles P-C4'-P energy: -11.230
tors. eta vs tors. theta energy: -20.281
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 427
Temperature: 1.285714
Total energy: -220.322143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.322143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.429507 (E_RNA)
where:
Base-Base interactions energy: -153.847
where: short stacking energy: -58.806
Base-Backbone interact. energy: -0.644
local terms energy: -73.938580
where:
bonds (distance) C4'-P energy: -17.498
bonds (distance) P-C4' energy: -15.751
flat angles C4'-P-C4' energy: -20.325
flat angles P-C4'-P energy: -9.951
tors. eta vs tors. theta energy: -10.413
Dist. restrs. and SS energy: 8.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -251.182182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.182182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.476389 (E_RNA)
where:
Base-Base interactions energy: -177.006
where: short stacking energy: -70.450
Base-Backbone interact. energy: 0.818
local terms energy: -75.288060
where:
bonds (distance) C4'-P energy: -16.197
bonds (distance) P-C4' energy: -19.595
flat angles C4'-P-C4' energy: -18.164
flat angles P-C4'-P energy: -10.774
tors. eta vs tors. theta energy: -10.558
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: 8
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -330.516993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.516993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.801314 (E_RNA)
where:
Base-Base interactions energy: -230.538
where: short stacking energy: -93.481
Base-Backbone interact. energy: -0.529
local terms energy: -99.733954
where:
bonds (distance) C4'-P energy: -20.449
bonds (distance) P-C4' energy: -15.368
flat angles C4'-P-C4' energy: -20.967
flat angles P-C4'-P energy: -16.197
tors. eta vs tors. theta energy: -26.753
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: 2, replica: 6
=====================================
Write number: 428
Temperature: 0.964286
Total energy: -332.675360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.675360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.954908 (E_RNA)
where:
Base-Base interactions energy: -237.524
where: short stacking energy: -98.550
Base-Backbone interact. energy: -1.247
local terms energy: -94.183606
where:
bonds (distance) C4'-P energy: -17.232
bonds (distance) P-C4' energy: -19.355
flat angles C4'-P-C4' energy: -19.303
flat angles P-C4'-P energy: -17.421
tors. eta vs tors. theta energy: -20.873
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: 3
=====================================
Write number: 428
Temperature: 1.028571
Total energy: -327.429177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.429177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.806539 (E_RNA)
where:
Base-Base interactions energy: -243.837
where: short stacking energy: -101.155
Base-Backbone interact. energy: 0.121
local terms energy: -84.091156
where:
bonds (distance) C4'-P energy: -14.799
bonds (distance) P-C4' energy: -18.784
flat angles C4'-P-C4' energy: -17.195
flat angles P-C4'-P energy: -10.751
tors. eta vs tors. theta energy: -22.562
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: 4, replica: 1
=====================================
Write number: 428
Temperature: 1.092857
Total energy: -321.705162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.705162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.779810 (E_RNA)
where:
Base-Base interactions energy: -234.527
where: short stacking energy: -89.331
Base-Backbone interact. energy: -0.647
local terms energy: -86.606716
where:
bonds (distance) C4'-P energy: -15.894
bonds (distance) P-C4' energy: -20.150
flat angles C4'-P-C4' energy: -16.651
flat angles P-C4'-P energy: -11.817
tors. eta vs tors. theta energy: -22.094
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: 5
=====================================
Write number: 428
Temperature: 1.157143
Total energy: -282.802963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.802963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.847067 (E_RNA)
where:
Base-Base interactions energy: -202.596
where: short stacking energy: -82.332
Base-Backbone interact. energy: -0.689
local terms energy: -79.562404
where:
bonds (distance) C4'-P energy: -15.992
bonds (distance) P-C4' energy: -19.207
flat angles C4'-P-C4' energy: -14.357
flat angles P-C4'-P energy: -12.608
tors. eta vs tors. theta energy: -17.398
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: 2
=====================================
Write number: 428
Temperature: 1.221429
Total energy: -275.134112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.134112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.753530 (E_RNA)
where:
Base-Base interactions energy: -199.050
where: short stacking energy: -76.205
Base-Backbone interact. energy: -0.898
local terms energy: -75.805709
where:
bonds (distance) C4'-P energy: -17.781
bonds (distance) P-C4' energy: -13.253
flat angles C4'-P-C4' energy: -17.793
flat angles P-C4'-P energy: -13.053
tors. eta vs tors. theta energy: -13.926
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 428
Temperature: 1.285714
Total energy: -244.031285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.031285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.123546 (E_RNA)
where:
Base-Base interactions energy: -172.221
where: short stacking energy: -61.776
Base-Backbone interact. energy: -0.489
local terms energy: -71.413506
where:
bonds (distance) C4'-P energy: -15.382
bonds (distance) P-C4' energy: -20.996
flat angles C4'-P-C4' energy: -15.612
flat angles P-C4'-P energy: -10.039
tors. eta vs tors. theta energy: -9.384
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -243.880132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.880132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.519566 (E_RNA)
where:
Base-Base interactions energy: -175.566
where: short stacking energy: -65.437
Base-Backbone interact. energy: 0.319
local terms energy: -74.273227
where:
bonds (distance) C4'-P energy: -15.051
bonds (distance) P-C4' energy: -18.224
flat angles C4'-P-C4' energy: -13.974
flat angles P-C4'-P energy: -12.630
tors. eta vs tors. theta energy: -14.394
Dist. restrs. and SS energy: 5.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -338.900211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.900211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.988536 (E_RNA)
where:
Base-Base interactions energy: -242.919
where: short stacking energy: -101.746
Base-Backbone interact. energy: -0.466
local terms energy: -95.603915
where:
bonds (distance) C4'-P energy: -19.848
bonds (distance) P-C4' energy: -18.037
flat angles C4'-P-C4' energy: -16.061
flat angles P-C4'-P energy: -15.660
tors. eta vs tors. theta energy: -25.998
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 429
Temperature: 0.964286
Total energy: -327.193530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.193530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.387595 (E_RNA)
where:
Base-Base interactions energy: -235.641
where: short stacking energy: -101.727
Base-Backbone interact. energy: -1.073
local terms energy: -90.673847
where:
bonds (distance) C4'-P energy: -17.282
bonds (distance) P-C4' energy: -19.303
flat angles C4'-P-C4' energy: -19.007
flat angles P-C4'-P energy: -11.276
tors. eta vs tors. theta energy: -23.806
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: 3, replica: 6
=====================================
Write number: 429
Temperature: 1.028571
Total energy: -318.996497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.996497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.012014 (E_RNA)
where:
Base-Base interactions energy: -231.278
where: short stacking energy: -88.930
Base-Backbone interact. energy: -0.485
local terms energy: -87.248494
where:
bonds (distance) C4'-P energy: -14.744
bonds (distance) P-C4' energy: -15.989
flat angles C4'-P-C4' energy: -18.445
flat angles P-C4'-P energy: -14.294
tors. eta vs tors. theta energy: -23.777
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: 429
Temperature: 1.092857
Total energy: -311.581662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.581662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.623706 (E_RNA)
where:
Base-Base interactions energy: -226.829
where: short stacking energy: -84.482
Base-Backbone interact. energy: -0.264
local terms energy: -84.530771
where:
bonds (distance) C4'-P energy: -21.505
bonds (distance) P-C4' energy: -18.070
flat angles C4'-P-C4' energy: -20.356
flat angles P-C4'-P energy: -6.999
tors. eta vs tors. theta energy: -17.600
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: 5
=====================================
Write number: 429
Temperature: 1.157143
Total energy: -273.714937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.714937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.758476 (E_RNA)
where:
Base-Base interactions energy: -193.770
where: short stacking energy: -71.516
Base-Backbone interact. energy: -0.580
local terms energy: -79.408754
where:
bonds (distance) C4'-P energy: -18.130
bonds (distance) P-C4' energy: -17.363
flat angles C4'-P-C4' energy: -19.964
flat angles P-C4'-P energy: -10.057
tors. eta vs tors. theta energy: -13.895
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: 2
=====================================
Write number: 429
Temperature: 1.221429
Total energy: -296.275353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.275353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.430172 (E_RNA)
where:
Base-Base interactions energy: -209.351
where: short stacking energy: -75.092
Base-Backbone interact. energy: -0.491
local terms energy: -86.588366
where:
bonds (distance) C4'-P energy: -9.736
bonds (distance) P-C4' energy: -21.778
flat angles C4'-P-C4' energy: -22.049
flat angles P-C4'-P energy: -14.059
tors. eta vs tors. theta energy: -18.965
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 429
Temperature: 1.285714
Total energy: -239.587812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.587812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.791150 (E_RNA)
where:
Base-Base interactions energy: -171.344
where: short stacking energy: -65.259
Base-Backbone interact. energy: -0.546
local terms energy: -67.901144
where:
bonds (distance) C4'-P energy: -11.207
bonds (distance) P-C4' energy: -12.603
flat angles C4'-P-C4' energy: -16.052
flat angles P-C4'-P energy: -11.824
tors. eta vs tors. theta energy: -16.215
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: 7
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -243.438727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.438727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.113262 (E_RNA)
where:
Base-Base interactions energy: -173.511
where: short stacking energy: -69.641
Base-Backbone interact. energy: -0.095
local terms energy: -71.507877
where:
bonds (distance) C4'-P energy: -16.575
bonds (distance) P-C4' energy: -13.867
flat angles C4'-P-C4' energy: -15.264
flat angles P-C4'-P energy: -10.626
tors. eta vs tors. theta energy: -15.175
Dist. restrs. and SS energy: 1.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -338.515408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.515408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.679022 (E_RNA)
where:
Base-Base interactions energy: -243.184
where: short stacking energy: -101.333
Base-Backbone interact. energy: 0.621
local terms energy: -96.116138
where:
bonds (distance) C4'-P energy: -19.745
bonds (distance) P-C4' energy: -18.990
flat angles C4'-P-C4' energy: -19.627
flat angles P-C4'-P energy: -12.717
tors. eta vs tors. theta energy: -25.037
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 430
Temperature: 0.964286
Total energy: -326.143330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.143330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.164020 (E_RNA)
where:
Base-Base interactions energy: -231.512
where: short stacking energy: -99.525
Base-Backbone interact. energy: -0.126
local terms energy: -94.526518
where:
bonds (distance) C4'-P energy: -21.794
bonds (distance) P-C4' energy: -19.853
flat angles C4'-P-C4' energy: -18.982
flat angles P-C4'-P energy: -13.768
tors. eta vs tors. theta energy: -20.129
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: 430
Temperature: 1.028571
Total energy: -312.061225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.061225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.335828 (E_RNA)
where:
Base-Base interactions energy: -225.866
where: short stacking energy: -87.238
Base-Backbone interact. energy: -0.655
local terms energy: -85.815188
where:
bonds (distance) C4'-P energy: -14.222
bonds (distance) P-C4' energy: -16.369
flat angles C4'-P-C4' energy: -21.872
flat angles P-C4'-P energy: -13.720
tors. eta vs tors. theta energy: -19.632
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 430
Temperature: 1.092857
Total energy: -312.480768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.480768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.771182 (E_RNA)
where:
Base-Base interactions energy: -228.752
where: short stacking energy: -92.332
Base-Backbone interact. energy: -0.339
local terms energy: -83.680138
where:
bonds (distance) C4'-P energy: -17.914
bonds (distance) P-C4' energy: -18.119
flat angles C4'-P-C4' energy: -14.595
flat angles P-C4'-P energy: -15.155
tors. eta vs tors. theta energy: -17.898
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: 2
=====================================
Write number: 430
Temperature: 1.157143
Total energy: -296.901432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.901432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.082422 (E_RNA)
where:
Base-Base interactions energy: -213.439
where: short stacking energy: -77.525
Base-Backbone interact. energy: -0.601
local terms energy: -83.042096
where:
bonds (distance) C4'-P energy: -19.864
bonds (distance) P-C4' energy: -12.449
flat angles C4'-P-C4' energy: -20.782
flat angles P-C4'-P energy: -11.082
tors. eta vs tors. theta energy: -18.864
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 430
Temperature: 1.221429
Total energy: -275.964924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.964924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.334638 (E_RNA)
where:
Base-Base interactions energy: -191.413
where: short stacking energy: -76.007
Base-Backbone interact. energy: -0.693
local terms energy: -84.227983
where:
bonds (distance) C4'-P energy: -21.496
bonds (distance) P-C4' energy: -17.506
flat angles C4'-P-C4' energy: -17.091
flat angles P-C4'-P energy: -12.922
tors. eta vs tors. theta energy: -15.213
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 430
Temperature: 1.285714
Total energy: -237.730188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.730188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.784223 (E_RNA)
where:
Base-Base interactions energy: -172.424
where: short stacking energy: -67.278
Base-Backbone interact. energy: -0.262
local terms energy: -70.098653
where:
bonds (distance) C4'-P energy: -15.473
bonds (distance) P-C4' energy: -18.624
flat angles C4'-P-C4' energy: -12.865
flat angles P-C4'-P energy: -9.191
tors. eta vs tors. theta energy: -13.946
Dist. restrs. and SS energy: 5.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -242.826181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.826181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.176635 (E_RNA)
where:
Base-Base interactions energy: -175.250
where: short stacking energy: -61.641
Base-Backbone interact. energy: 0.585
local terms energy: -68.511034
where:
bonds (distance) C4'-P energy: -14.875
bonds (distance) P-C4' energy: -16.461
flat angles C4'-P-C4' energy: -16.334
flat angles P-C4'-P energy: -6.398
tors. eta vs tors. theta energy: -14.443
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: 8
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -333.152504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.152504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.255463 (E_RNA)
where:
Base-Base interactions energy: -232.121
where: short stacking energy: -96.717
Base-Backbone interact. energy: -0.778
local terms energy: -100.356116
where:
bonds (distance) C4'-P energy: -18.962
bonds (distance) P-C4' energy: -19.023
flat angles C4'-P-C4' energy: -22.211
flat angles P-C4'-P energy: -13.906
tors. eta vs tors. theta energy: -26.254
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: 1
=====================================
Write number: 431
Temperature: 0.964286
Total energy: -312.788050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.788050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.838174 (E_RNA)
where:
Base-Base interactions energy: -217.234
where: short stacking energy: -83.387
Base-Backbone interact. energy: -0.294
local terms energy: -95.310844
where:
bonds (distance) C4'-P energy: -18.996
bonds (distance) P-C4' energy: -19.091
flat angles C4'-P-C4' energy: -21.525
flat angles P-C4'-P energy: -13.549
tors. eta vs tors. theta energy: -22.150
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: 431
Temperature: 1.028571
Total energy: -307.846155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.846155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.857597 (E_RNA)
where:
Base-Base interactions energy: -213.336
where: short stacking energy: -81.903
Base-Backbone interact. energy: -0.459
local terms energy: -94.062427
where:
bonds (distance) C4'-P energy: -17.043
bonds (distance) P-C4' energy: -23.166
flat angles C4'-P-C4' energy: -19.936
flat angles P-C4'-P energy: -12.860
tors. eta vs tors. theta energy: -21.057
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: 431
Temperature: 1.092857
Total energy: -307.068230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.068230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.255989 (E_RNA)
where:
Base-Base interactions energy: -222.323
where: short stacking energy: -85.791
Base-Backbone interact. energy: -0.684
local terms energy: -84.249184
where:
bonds (distance) C4'-P energy: -18.314
bonds (distance) P-C4' energy: -16.097
flat angles C4'-P-C4' energy: -16.749
flat angles P-C4'-P energy: -12.764
tors. eta vs tors. theta energy: -20.326
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 431
Temperature: 1.157143
Total energy: -307.200913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.200913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.351766 (E_RNA)
where:
Base-Base interactions energy: -219.741
where: short stacking energy: -78.148
Base-Backbone interact. energy: -0.364
local terms energy: -87.247236
where:
bonds (distance) C4'-P energy: -13.816
bonds (distance) P-C4' energy: -19.052
flat angles C4'-P-C4' energy: -20.753
flat angles P-C4'-P energy: -14.009
tors. eta vs tors. theta energy: -19.617
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: 431
Temperature: 1.221429
Total energy: -273.975717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.975717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.427772 (E_RNA)
where:
Base-Base interactions energy: -195.140
where: short stacking energy: -69.592
Base-Backbone interact. energy: -0.453
local terms energy: -78.835146
where:
bonds (distance) C4'-P energy: -14.189
bonds (distance) P-C4' energy: -19.919
flat angles C4'-P-C4' energy: -16.020
flat angles P-C4'-P energy: -10.968
tors. eta vs tors. theta energy: -17.740
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: 7, replica: 7
=====================================
Write number: 431
Temperature: 1.285714
Total energy: -262.025761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.025761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.132257 (E_RNA)
where:
Base-Base interactions energy: -189.992
where: short stacking energy: -72.644
Base-Backbone interact. energy: -0.669
local terms energy: -71.471909
where:
bonds (distance) C4'-P energy: -12.897
bonds (distance) P-C4' energy: -15.817
flat angles C4'-P-C4' energy: -16.778
flat angles P-C4'-P energy: -14.552
tors. eta vs tors. theta energy: -11.427
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -238.783104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.783104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.039986 (E_RNA)
where:
Base-Base interactions energy: -166.561
where: short stacking energy: -63.079
Base-Backbone interact. energy: 0.141
local terms energy: -72.620676
where:
bonds (distance) C4'-P energy: -18.172
bonds (distance) P-C4' energy: -17.982
flat angles C4'-P-C4' energy: -11.664
flat angles P-C4'-P energy: -14.331
tors. eta vs tors. theta energy: -10.471
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: 1, replica: 1
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -316.450233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.450233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.586750 (E_RNA)
where:
Base-Base interactions energy: -226.560
where: short stacking energy: -83.369
Base-Backbone interact. energy: -0.617
local terms energy: -89.409117
where:
bonds (distance) C4'-P energy: -19.509
bonds (distance) P-C4' energy: -19.133
flat angles C4'-P-C4' energy: -17.036
flat angles P-C4'-P energy: -12.878
tors. eta vs tors. theta energy: -20.853
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 432
Temperature: 0.964286
Total energy: -345.355669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.355669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.455928 (E_RNA)
where:
Base-Base interactions energy: -244.202
where: short stacking energy: -95.883
Base-Backbone interact. energy: -0.557
local terms energy: -100.697284
where:
bonds (distance) C4'-P energy: -17.144
bonds (distance) P-C4' energy: -23.702
flat angles C4'-P-C4' energy: -20.509
flat angles P-C4'-P energy: -15.160
tors. eta vs tors. theta energy: -24.181
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: 6
=====================================
Write number: 432
Temperature: 1.028571
Total energy: -324.214345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.214345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.217306 (E_RNA)
where:
Base-Base interactions energy: -232.459
where: short stacking energy: -84.237
Base-Backbone interact. energy: -0.431
local terms energy: -91.327391
where:
bonds (distance) C4'-P energy: -14.716
bonds (distance) P-C4' energy: -18.548
flat angles C4'-P-C4' energy: -20.850
flat angles P-C4'-P energy: -13.014
tors. eta vs tors. theta energy: -24.200
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: 3
=====================================
Write number: 432
Temperature: 1.092857
Total energy: -289.503339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.503339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.562293 (E_RNA)
where:
Base-Base interactions energy: -201.408
where: short stacking energy: -74.937
Base-Backbone interact. energy: -1.084
local terms energy: -87.070215
where:
bonds (distance) C4'-P energy: -15.651
bonds (distance) P-C4' energy: -20.354
flat angles C4'-P-C4' energy: -18.879
flat angles P-C4'-P energy: -13.171
tors. eta vs tors. theta energy: -19.016
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 432
Temperature: 1.157143
Total energy: -295.482363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.482363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.665413 (E_RNA)
where:
Base-Base interactions energy: -207.635
where: short stacking energy: -77.593
Base-Backbone interact. energy: -0.328
local terms energy: -87.703128
where:
bonds (distance) C4'-P energy: -18.955
bonds (distance) P-C4' energy: -16.725
flat angles C4'-P-C4' energy: -20.466
flat angles P-C4'-P energy: -11.972
tors. eta vs tors. theta energy: -19.584
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: 5
=====================================
Write number: 432
Temperature: 1.221429
Total energy: -267.254178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.254178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.373560 (E_RNA)
where:
Base-Base interactions energy: -198.250
where: short stacking energy: -68.605
Base-Backbone interact. energy: -0.790
local terms energy: -68.333563
where:
bonds (distance) C4'-P energy: -12.409
bonds (distance) P-C4' energy: -16.022
flat angles C4'-P-C4' energy: -14.793
flat angles P-C4'-P energy: -10.680
tors. eta vs tors. theta energy: -14.429
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: 7
=====================================
Write number: 432
Temperature: 1.285714
Total energy: -253.667463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.667463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.403682 (E_RNA)
where:
Base-Base interactions energy: -189.657
where: short stacking energy: -69.702
Base-Backbone interact. energy: -0.993
local terms energy: -63.753582
where:
bonds (distance) C4'-P energy: -16.715
bonds (distance) P-C4' energy: -15.255
flat angles C4'-P-C4' energy: -14.481
flat angles P-C4'-P energy: -3.426
tors. eta vs tors. theta energy: -13.876
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -233.691914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.691914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.748562 (E_RNA)
where:
Base-Base interactions energy: -164.547
where: short stacking energy: -60.638
Base-Backbone interact. energy: 3.657
local terms energy: -72.858822
where:
bonds (distance) C4'-P energy: -12.515
bonds (distance) P-C4' energy: -18.299
flat angles C4'-P-C4' energy: -21.037
flat angles P-C4'-P energy: -11.941
tors. eta vs tors. theta energy: -9.067
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: 1
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -327.793175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.793175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.803655 (E_RNA)
where:
Base-Base interactions energy: -241.537
where: short stacking energy: -88.538
Base-Backbone interact. energy: -0.957
local terms energy: -85.309354
where:
bonds (distance) C4'-P energy: -15.477
bonds (distance) P-C4' energy: -18.879
flat angles C4'-P-C4' energy: -18.993
flat angles P-C4'-P energy: -11.825
tors. eta vs tors. theta energy: -20.136
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: 433
Temperature: 0.964286
Total energy: -331.052481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.052481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.333217 (E_RNA)
where:
Base-Base interactions energy: -233.022
where: short stacking energy: -98.483
Base-Backbone interact. energy: -0.363
local terms energy: -97.948047
where:
bonds (distance) C4'-P energy: -19.079
bonds (distance) P-C4' energy: -22.514
flat angles C4'-P-C4' energy: -22.531
flat angles P-C4'-P energy: -12.756
tors. eta vs tors. theta energy: -21.069
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: 3, replica: 6
=====================================
Write number: 433
Temperature: 1.028571
Total energy: -306.458143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.458143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.580380 (E_RNA)
where:
Base-Base interactions energy: -225.996
where: short stacking energy: -87.966
Base-Backbone interact. energy: -0.612
local terms energy: -79.972935
where:
bonds (distance) C4'-P energy: -16.793
bonds (distance) P-C4' energy: -18.709
flat angles C4'-P-C4' energy: -13.373
flat angles P-C4'-P energy: -10.371
tors. eta vs tors. theta energy: -20.726
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 433
Temperature: 1.092857
Total energy: -318.025130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.025130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.054216 (E_RNA)
where:
Base-Base interactions energy: -230.280
where: short stacking energy: -91.514
Base-Backbone interact. energy: -1.052
local terms energy: -86.721801
where:
bonds (distance) C4'-P energy: -16.361
bonds (distance) P-C4' energy: -18.106
flat angles C4'-P-C4' energy: -16.164
flat angles P-C4'-P energy: -13.038
tors. eta vs tors. theta energy: -23.053
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 433
Temperature: 1.157143
Total energy: -287.457105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.457105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.739203 (E_RNA)
where:
Base-Base interactions energy: -202.575
where: short stacking energy: -76.875
Base-Backbone interact. energy: -0.248
local terms energy: -84.916413
where:
bonds (distance) C4'-P energy: -13.859
bonds (distance) P-C4' energy: -20.103
flat angles C4'-P-C4' energy: -18.107
flat angles P-C4'-P energy: -11.592
tors. eta vs tors. theta energy: -21.255
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 433
Temperature: 1.221429
Total energy: -250.851617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.851617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.001452 (E_RNA)
where:
Base-Base interactions energy: -175.603
where: short stacking energy: -60.910
Base-Backbone interact. energy: -1.035
local terms energy: -74.362866
where:
bonds (distance) C4'-P energy: -16.610
bonds (distance) P-C4' energy: -17.704
flat angles C4'-P-C4' energy: -14.108
flat angles P-C4'-P energy: -14.030
tors. eta vs tors. theta energy: -11.911
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: 5
=====================================
Write number: 433
Temperature: 1.285714
Total energy: -270.225207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.225207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.360732 (E_RNA)
where:
Base-Base interactions energy: -199.302
where: short stacking energy: -80.664
Base-Backbone interact. energy: -0.427
local terms energy: -70.632471
where:
bonds (distance) C4'-P energy: -2.651
bonds (distance) P-C4' energy: -17.895
flat angles C4'-P-C4' energy: -19.041
flat angles P-C4'-P energy: -11.091
tors. eta vs tors. theta energy: -19.955
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: 433
Temperature: 1.350000
Total energy: -253.953670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.953670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.048860 (E_RNA)
where:
Base-Base interactions energy: -176.995
where: short stacking energy: -60.776
Base-Backbone interact. energy: 1.422
local terms energy: -78.475544
where:
bonds (distance) C4'-P energy: -17.244
bonds (distance) P-C4' energy: -21.886
flat angles C4'-P-C4' energy: -18.849
flat angles P-C4'-P energy: -11.029
tors. eta vs tors. theta energy: -9.468
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: 1, replica: 8
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -334.922392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.922392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.129734 (E_RNA)
where:
Base-Base interactions energy: -241.015
where: short stacking energy: -91.132
Base-Backbone interact. energy: -0.777
local terms energy: -93.337484
where:
bonds (distance) C4'-P energy: -20.394
bonds (distance) P-C4' energy: -19.714
flat angles C4'-P-C4' energy: -20.140
flat angles P-C4'-P energy: -10.845
tors. eta vs tors. theta energy: -22.244
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 434
Temperature: 0.964286
Total energy: -327.594851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.594851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.638700 (E_RNA)
where:
Base-Base interactions energy: -230.204
where: short stacking energy: -93.873
Base-Backbone interact. energy: 0.593
local terms energy: -98.028020
where:
bonds (distance) C4'-P energy: -15.869
bonds (distance) P-C4' energy: -23.702
flat angles C4'-P-C4' energy: -19.212
flat angles P-C4'-P energy: -15.617
tors. eta vs tors. theta energy: -23.628
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 434
Temperature: 1.028571
Total energy: -321.549510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.549510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.628349 (E_RNA)
where:
Base-Base interactions energy: -227.909
where: short stacking energy: -94.813
Base-Backbone interact. energy: -0.539
local terms energy: -93.180319
where:
bonds (distance) C4'-P energy: -15.708
bonds (distance) P-C4' energy: -22.099
flat angles C4'-P-C4' energy: -16.500
flat angles P-C4'-P energy: -16.348
tors. eta vs tors. theta energy: -22.526
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: 6
=====================================
Write number: 434
Temperature: 1.092857
Total energy: -316.794248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.794248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.056312 (E_RNA)
where:
Base-Base interactions energy: -226.405
where: short stacking energy: -86.709
Base-Backbone interact. energy: -0.267
local terms energy: -90.383891
where:
bonds (distance) C4'-P energy: -14.173
bonds (distance) P-C4' energy: -18.462
flat angles C4'-P-C4' energy: -20.261
flat angles P-C4'-P energy: -13.811
tors. eta vs tors. theta energy: -23.678
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: 434
Temperature: 1.157143
Total energy: -300.818182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.818182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.907786 (E_RNA)
where:
Base-Base interactions energy: -219.665
where: short stacking energy: -85.218
Base-Backbone interact. energy: 0.230
local terms energy: -81.472985
where:
bonds (distance) C4'-P energy: -18.796
bonds (distance) P-C4' energy: -13.898
flat angles C4'-P-C4' energy: -19.300
flat angles P-C4'-P energy: -8.557
tors. eta vs tors. theta energy: -20.922
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 434
Temperature: 1.221429
Total energy: -261.174003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.174003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.408540 (E_RNA)
where:
Base-Base interactions energy: -187.939
where: short stacking energy: -68.845
Base-Backbone interact. energy: 0.290
local terms energy: -73.759487
where:
bonds (distance) C4'-P energy: -19.787
bonds (distance) P-C4' energy: -13.526
flat angles C4'-P-C4' energy: -22.140
flat angles P-C4'-P energy: -6.093
tors. eta vs tors. theta energy: -12.213
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 434
Temperature: 1.285714
Total energy: -266.895531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.895531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.388763 (E_RNA)
where:
Base-Base interactions energy: -201.803
where: short stacking energy: -71.796
Base-Backbone interact. energy: 0.641
local terms energy: -66.226782
where:
bonds (distance) C4'-P energy: -11.842
bonds (distance) P-C4' energy: -14.097
flat angles C4'-P-C4' energy: -17.310
flat angles P-C4'-P energy: -8.907
tors. eta vs tors. theta energy: -14.071
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -282.818747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.818747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.218080 (E_RNA)
where:
Base-Base interactions energy: -212.217
where: short stacking energy: -80.231
Base-Backbone interact. energy: -1.470
local terms energy: -69.531110
where:
bonds (distance) C4'-P energy: -9.445
bonds (distance) P-C4' energy: -9.205
flat angles C4'-P-C4' energy: -18.330
flat angles P-C4'-P energy: -12.272
tors. eta vs tors. theta energy: -20.279
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: 1, replica: 8
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -334.879056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.879056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.956541 (E_RNA)
where:
Base-Base interactions energy: -240.415
where: short stacking energy: -93.683
Base-Backbone interact. energy: -0.827
local terms energy: -93.715129
where:
bonds (distance) C4'-P energy: -19.525
bonds (distance) P-C4' energy: -13.322
flat angles C4'-P-C4' energy: -21.970
flat angles P-C4'-P energy: -15.024
tors. eta vs tors. theta energy: -23.874
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: 435
Temperature: 0.964286
Total energy: -343.753546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.753546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.991554 (E_RNA)
where:
Base-Base interactions energy: -243.220
where: short stacking energy: -104.120
Base-Backbone interact. energy: -0.799
local terms energy: -99.972935
where:
bonds (distance) C4'-P energy: -18.999
bonds (distance) P-C4' energy: -20.364
flat angles C4'-P-C4' energy: -21.978
flat angles P-C4'-P energy: -13.931
tors. eta vs tors. theta energy: -24.701
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: 1
=====================================
Write number: 435
Temperature: 1.028571
Total energy: -327.352299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.352299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.404227 (E_RNA)
where:
Base-Base interactions energy: -236.029
where: short stacking energy: -98.912
Base-Backbone interact. energy: -0.223
local terms energy: -91.152237
where:
bonds (distance) C4'-P energy: -18.174
bonds (distance) P-C4' energy: -17.682
flat angles C4'-P-C4' energy: -19.416
flat angles P-C4'-P energy: -12.802
tors. eta vs tors. theta energy: -23.078
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: 6
=====================================
Write number: 435
Temperature: 1.092857
Total energy: -315.752783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.752783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.855445 (E_RNA)
where:
Base-Base interactions energy: -228.820
where: short stacking energy: -91.902
Base-Backbone interact. energy: 0.332
local terms energy: -87.367132
where:
bonds (distance) C4'-P energy: -17.158
bonds (distance) P-C4' energy: -14.320
flat angles C4'-P-C4' energy: -19.413
flat angles P-C4'-P energy: -11.058
tors. eta vs tors. theta energy: -25.418
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 435
Temperature: 1.157143
Total energy: -305.288945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.288945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.315154 (E_RNA)
where:
Base-Base interactions energy: -222.388
where: short stacking energy: -76.417
Base-Backbone interact. energy: -0.144
local terms energy: -82.782558
where:
bonds (distance) C4'-P energy: -14.060
bonds (distance) P-C4' energy: -20.998
flat angles C4'-P-C4' energy: -15.907
flat angles P-C4'-P energy: -11.968
tors. eta vs tors. theta energy: -19.850
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 435
Temperature: 1.221429
Total energy: -260.998838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.998838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.249913 (E_RNA)
where:
Base-Base interactions energy: -181.349
where: short stacking energy: -65.968
Base-Backbone interact. energy: -0.775
local terms energy: -79.125179
where:
bonds (distance) C4'-P energy: -22.507
bonds (distance) P-C4' energy: -15.734
flat angles C4'-P-C4' energy: -20.110
flat angles P-C4'-P energy: -9.425
tors. eta vs tors. theta energy: -11.349
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: 435
Temperature: 1.285714
Total energy: -257.009498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.009498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.241663 (E_RNA)
where:
Base-Base interactions energy: -190.341
where: short stacking energy: -70.202
Base-Backbone interact. energy: -0.008
local terms energy: -66.892015
where:
bonds (distance) C4'-P energy: -10.712
bonds (distance) P-C4' energy: -22.410
flat angles C4'-P-C4' energy: -12.155
flat angles P-C4'-P energy: -8.246
tors. eta vs tors. theta energy: -13.369
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: 435
Temperature: 1.350000
Total energy: -286.092479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.092479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.155753 (E_RNA)
where:
Base-Base interactions energy: -207.511
where: short stacking energy: -76.519
Base-Backbone interact. energy: 0.991
local terms energy: -79.635342
where:
bonds (distance) C4'-P energy: -12.879
bonds (distance) P-C4' energy: -18.811
flat angles C4'-P-C4' energy: -15.698
flat angles P-C4'-P energy: -11.700
tors. eta vs tors. theta energy: -20.547
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: 1, replica: 2
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -335.542213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.542213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.563207 (E_RNA)
where:
Base-Base interactions energy: -244.427
where: short stacking energy: -99.273
Base-Backbone interact. energy: 1.220
local terms energy: -92.355802
where:
bonds (distance) C4'-P energy: -18.788
bonds (distance) P-C4' energy: -19.061
flat angles C4'-P-C4' energy: -20.343
flat angles P-C4'-P energy: -9.472
tors. eta vs tors. theta energy: -24.691
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 436
Temperature: 0.964286
Total energy: -330.184156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.184156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.440788 (E_RNA)
where:
Base-Base interactions energy: -231.683
where: short stacking energy: -95.157
Base-Backbone interact. energy: -0.317
local terms energy: -98.441127
where:
bonds (distance) C4'-P energy: -17.957
bonds (distance) P-C4' energy: -20.374
flat angles C4'-P-C4' energy: -19.695
flat angles P-C4'-P energy: -17.843
tors. eta vs tors. theta energy: -22.573
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 436
Temperature: 1.028571
Total energy: -313.771526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.771526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.813907 (E_RNA)
where:
Base-Base interactions energy: -216.914
where: short stacking energy: -77.851
Base-Backbone interact. energy: -0.314
local terms energy: -96.586619
where:
bonds (distance) C4'-P energy: -21.699
bonds (distance) P-C4' energy: -22.493
flat angles C4'-P-C4' energy: -17.929
flat angles P-C4'-P energy: -12.260
tors. eta vs tors. theta energy: -22.206
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: 1
=====================================
Write number: 436
Temperature: 1.092857
Total energy: -317.533245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.533245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.611834 (E_RNA)
where:
Base-Base interactions energy: -234.229
where: short stacking energy: -90.073
Base-Backbone interact. energy: -1.111
local terms energy: -82.271199
where:
bonds (distance) C4'-P energy: -17.465
bonds (distance) P-C4' energy: -11.441
flat angles C4'-P-C4' energy: -19.517
flat angles P-C4'-P energy: -11.206
tors. eta vs tors. theta energy: -22.642
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: 3
=====================================
Write number: 436
Temperature: 1.157143
Total energy: -298.144785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.144785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.209423 (E_RNA)
where:
Base-Base interactions energy: -217.466
where: short stacking energy: -82.195
Base-Backbone interact. energy: -0.947
local terms energy: -79.796891
where:
bonds (distance) C4'-P energy: -13.535
bonds (distance) P-C4' energy: -17.606
flat angles C4'-P-C4' energy: -15.698
flat angles P-C4'-P energy: -10.941
tors. eta vs tors. theta energy: -22.016
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: 4
=====================================
Write number: 436
Temperature: 1.221429
Total energy: -258.734325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.734325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.883125 (E_RNA)
where:
Base-Base interactions energy: -185.727
where: short stacking energy: -65.935
Base-Backbone interact. energy: 0.683
local terms energy: -73.839389
where:
bonds (distance) C4'-P energy: -16.727
bonds (distance) P-C4' energy: -14.628
flat angles C4'-P-C4' energy: -16.458
flat angles P-C4'-P energy: -10.153
tors. eta vs tors. theta energy: -15.874
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: 436
Temperature: 1.285714
Total energy: -273.764356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.764356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.005887 (E_RNA)
where:
Base-Base interactions energy: -194.152
where: short stacking energy: -75.483
Base-Backbone interact. energy: -0.765
local terms energy: -79.088588
where:
bonds (distance) C4'-P energy: -5.126
bonds (distance) P-C4' energy: -19.284
flat angles C4'-P-C4' energy: -19.518
flat angles P-C4'-P energy: -15.589
tors. eta vs tors. theta energy: -19.571
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -253.451221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.451221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.818325 (E_RNA)
where:
Base-Base interactions energy: -191.030
where: short stacking energy: -72.881
Base-Backbone interact. energy: -0.318
local terms energy: -62.470769
where:
bonds (distance) C4'-P energy: -13.452
bonds (distance) P-C4' energy: -13.135
flat angles C4'-P-C4' energy: -12.361
flat angles P-C4'-P energy: -11.433
tors. eta vs tors. theta energy: -12.090
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: 1, replica: 2
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -346.474453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.474453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.522201 (E_RNA)
where:
Base-Base interactions energy: -250.594
where: short stacking energy: -101.918
Base-Backbone interact. energy: -0.199
local terms energy: -95.729790
where:
bonds (distance) C4'-P energy: -19.774
bonds (distance) P-C4' energy: -17.156
flat angles C4'-P-C4' energy: -16.261
flat angles P-C4'-P energy: -18.420
tors. eta vs tors. theta energy: -24.119
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 437
Temperature: 0.964286
Total energy: -325.052155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.052155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.433896 (E_RNA)
where:
Base-Base interactions energy: -230.117
where: short stacking energy: -89.819
Base-Backbone interact. energy: -0.686
local terms energy: -94.630080
where:
bonds (distance) C4'-P energy: -18.963
bonds (distance) P-C4' energy: -20.641
flat angles C4'-P-C4' energy: -20.615
flat angles P-C4'-P energy: -14.441
tors. eta vs tors. theta energy: -19.970
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: 6
=====================================
Write number: 437
Temperature: 1.028571
Total energy: -310.099285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.099285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.132995 (E_RNA)
where:
Base-Base interactions energy: -221.805
where: short stacking energy: -78.651
Base-Backbone interact. energy: -0.415
local terms energy: -87.912872
where:
bonds (distance) C4'-P energy: -19.017
bonds (distance) P-C4' energy: -14.136
flat angles C4'-P-C4' energy: -17.888
flat angles P-C4'-P energy: -12.212
tors. eta vs tors. theta energy: -24.660
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: 3
=====================================
Write number: 437
Temperature: 1.092857
Total energy: -317.479062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.479062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.602522 (E_RNA)
where:
Base-Base interactions energy: -223.085
where: short stacking energy: -85.448
Base-Backbone interact. energy: -0.488
local terms energy: -94.029746
where:
bonds (distance) C4'-P energy: -17.261
bonds (distance) P-C4' energy: -18.489
flat angles C4'-P-C4' energy: -19.303
flat angles P-C4'-P energy: -16.891
tors. eta vs tors. theta energy: -22.086
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 437
Temperature: 1.157143
Total energy: -309.146703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.146703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.192238 (E_RNA)
where:
Base-Base interactions energy: -222.523
where: short stacking energy: -85.414
Base-Backbone interact. energy: -0.258
local terms energy: -86.410961
where:
bonds (distance) C4'-P energy: -12.437
bonds (distance) P-C4' energy: -14.182
flat angles C4'-P-C4' energy: -22.039
flat angles P-C4'-P energy: -13.528
tors. eta vs tors. theta energy: -24.225
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: 5
=====================================
Write number: 437
Temperature: 1.221429
Total energy: -291.027855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.027855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.233719 (E_RNA)
where:
Base-Base interactions energy: -225.057
where: short stacking energy: -85.757
Base-Backbone interact. energy: -0.551
local terms energy: -65.625260
where:
bonds (distance) C4'-P energy: -11.362
bonds (distance) P-C4' energy: -13.375
flat angles C4'-P-C4' energy: -10.955
flat angles P-C4'-P energy: -11.004
tors. eta vs tors. theta energy: -18.929
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 437
Temperature: 1.285714
Total energy: -265.039308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.039308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.058590 (E_RNA)
where:
Base-Base interactions energy: -183.978
where: short stacking energy: -64.810
Base-Backbone interact. energy: 0.215
local terms energy: -81.296170
where:
bonds (distance) C4'-P energy: -17.724
bonds (distance) P-C4' energy: -20.343
flat angles C4'-P-C4' energy: -18.226
flat angles P-C4'-P energy: -12.539
tors. eta vs tors. theta energy: -12.464
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: 8, replica: 7
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -260.018826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.018826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.129596 (E_RNA)
where:
Base-Base interactions energy: -188.908
where: short stacking energy: -70.549
Base-Backbone interact. energy: 0.160
local terms energy: -71.381578
where:
bonds (distance) C4'-P energy: -15.908
bonds (distance) P-C4' energy: -16.053
flat angles C4'-P-C4' energy: -13.549
flat angles P-C4'-P energy: -11.331
tors. eta vs tors. theta energy: -14.542
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -338.436116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.436116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.536016 (E_RNA)
where:
Base-Base interactions energy: -252.210
where: short stacking energy: -98.621
Base-Backbone interact. energy: -0.177
local terms energy: -86.148703
where:
bonds (distance) C4'-P energy: -15.890
bonds (distance) P-C4' energy: -12.789
flat angles C4'-P-C4' energy: -18.089
flat angles P-C4'-P energy: -14.426
tors. eta vs tors. theta energy: -24.955
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: 438
Temperature: 0.964286
Total energy: -323.203408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.203408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.326753 (E_RNA)
where:
Base-Base interactions energy: -227.888
where: short stacking energy: -88.413
Base-Backbone interact. energy: -0.721
local terms energy: -94.717361
where:
bonds (distance) C4'-P energy: -18.617
bonds (distance) P-C4' energy: -23.449
flat angles C4'-P-C4' energy: -17.526
flat angles P-C4'-P energy: -14.620
tors. eta vs tors. theta energy: -20.506
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: 6
=====================================
Write number: 438
Temperature: 1.028571
Total energy: -313.672333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.672333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.705003 (E_RNA)
where:
Base-Base interactions energy: -216.762
where: short stacking energy: -82.789
Base-Backbone interact. energy: -0.141
local terms energy: -96.802206
where:
bonds (distance) C4'-P energy: -21.160
bonds (distance) P-C4' energy: -22.225
flat angles C4'-P-C4' energy: -18.254
flat angles P-C4'-P energy: -11.883
tors. eta vs tors. theta energy: -23.280
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 438
Temperature: 1.092857
Total energy: -303.412044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.412044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.853308 (E_RNA)
where:
Base-Base interactions energy: -215.624
where: short stacking energy: -88.509
Base-Backbone interact. energy: -1.356
local terms energy: -86.874083
where:
bonds (distance) C4'-P energy: -19.509
bonds (distance) P-C4' energy: -18.848
flat angles C4'-P-C4' energy: -19.242
flat angles P-C4'-P energy: -12.154
tors. eta vs tors. theta energy: -17.122
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 438
Temperature: 1.157143
Total energy: -318.945542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.945542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.945542 (E_RNA)
where:
Base-Base interactions energy: -230.220
where: short stacking energy: -91.286
Base-Backbone interact. energy: -0.539
local terms energy: -88.186261
where:
bonds (distance) C4'-P energy: -15.269
bonds (distance) P-C4' energy: -18.299
flat angles C4'-P-C4' energy: -19.524
flat angles P-C4'-P energy: -12.411
tors. eta vs tors. theta energy: -22.684
Dist. restrs. and SS energy: -0.000 (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: 438
Temperature: 1.221429
Total energy: -279.261833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.261833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.449288 (E_RNA)
where:
Base-Base interactions energy: -205.598
where: short stacking energy: -78.158
Base-Backbone interact. energy: -1.129
local terms energy: -72.722230
where:
bonds (distance) C4'-P energy: -14.975
bonds (distance) P-C4' energy: -14.792
flat angles C4'-P-C4' energy: -17.844
flat angles P-C4'-P energy: -4.765
tors. eta vs tors. theta energy: -20.347
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: 7
=====================================
Write number: 438
Temperature: 1.285714
Total energy: -259.296793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.296793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.440002 (E_RNA)
where:
Base-Base interactions energy: -196.794
where: short stacking energy: -70.936
Base-Backbone interact. energy: 0.210
local terms energy: -62.855165
where:
bonds (distance) C4'-P energy: -9.486
bonds (distance) P-C4' energy: -12.383
flat angles C4'-P-C4' energy: -16.301
flat angles P-C4'-P energy: -10.008
tors. eta vs tors. theta energy: -14.678
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: 4
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -248.526618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.526618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.784055 (E_RNA)
where:
Base-Base interactions energy: -178.094
where: short stacking energy: -63.763
Base-Backbone interact. energy: 4.277
local terms energy: -74.966790
where:
bonds (distance) C4'-P energy: -16.451
bonds (distance) P-C4' energy: -14.776
flat angles C4'-P-C4' energy: -19.345
flat angles P-C4'-P energy: -10.914
tors. eta vs tors. theta energy: -13.480
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: 1, replica: 2
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -334.714950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.714950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.788820 (E_RNA)
where:
Base-Base interactions energy: -242.335
where: short stacking energy: -99.022
Base-Backbone interact. energy: 0.335
local terms energy: -92.789708
where:
bonds (distance) C4'-P energy: -17.389
bonds (distance) P-C4' energy: -18.173
flat angles C4'-P-C4' energy: -18.326
flat angles P-C4'-P energy: -12.856
tors. eta vs tors. theta energy: -26.045
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 439
Temperature: 0.964286
Total energy: -320.651085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.651085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.792859 (E_RNA)
where:
Base-Base interactions energy: -225.854
where: short stacking energy: -81.957
Base-Backbone interact. energy: -0.874
local terms energy: -94.065214
where:
bonds (distance) C4'-P energy: -18.648
bonds (distance) P-C4' energy: -19.425
flat angles C4'-P-C4' energy: -19.327
flat angles P-C4'-P energy: -15.138
tors. eta vs tors. theta energy: -21.527
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: 8
=====================================
Write number: 439
Temperature: 1.028571
Total energy: -318.513120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.513120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.686843 (E_RNA)
where:
Base-Base interactions energy: -225.002
where: short stacking energy: -91.184
Base-Backbone interact. energy: -0.212
local terms energy: -93.473071
where:
bonds (distance) C4'-P energy: -19.661
bonds (distance) P-C4' energy: -15.786
flat angles C4'-P-C4' energy: -20.111
flat angles P-C4'-P energy: -13.791
tors. eta vs tors. theta energy: -24.124
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: 1
=====================================
Write number: 439
Temperature: 1.092857
Total energy: -306.968528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.968528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.011346 (E_RNA)
where:
Base-Base interactions energy: -217.060
where: short stacking energy: -88.199
Base-Backbone interact. energy: -0.066
local terms energy: -89.885746
where:
bonds (distance) C4'-P energy: -15.910
bonds (distance) P-C4' energy: -19.174
flat angles C4'-P-C4' energy: -23.137
flat angles P-C4'-P energy: -10.724
tors. eta vs tors. theta energy: -20.940
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 439
Temperature: 1.157143
Total energy: -307.741029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.741029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.895250 (E_RNA)
where:
Base-Base interactions energy: -210.234
where: short stacking energy: -80.702
Base-Backbone interact. energy: -0.659
local terms energy: -97.001755
where:
bonds (distance) C4'-P energy: -18.009
bonds (distance) P-C4' energy: -20.074
flat angles C4'-P-C4' energy: -19.671
flat angles P-C4'-P energy: -17.594
tors. eta vs tors. theta energy: -21.654
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 439
Temperature: 1.221429
Total energy: -289.621741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.621741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.022117 (E_RNA)
where:
Base-Base interactions energy: -213.910
where: short stacking energy: -77.896
Base-Backbone interact. energy: 1.086
local terms energy: -77.198411
where:
bonds (distance) C4'-P energy: -16.101
bonds (distance) P-C4' energy: -18.157
flat angles C4'-P-C4' energy: -16.978
flat angles P-C4'-P energy: -5.998
tors. eta vs tors. theta energy: -19.965
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: 7
=====================================
Write number: 439
Temperature: 1.285714
Total energy: -245.869106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.869106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.106832 (E_RNA)
where:
Base-Base interactions energy: -178.875
where: short stacking energy: -63.893
Base-Backbone interact. energy: 1.598
local terms energy: -68.829945
where:
bonds (distance) C4'-P energy: -13.719
bonds (distance) P-C4' energy: -15.508
flat angles C4'-P-C4' energy: -15.983
flat angles P-C4'-P energy: -12.397
tors. eta vs tors. theta energy: -11.223
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: 4
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -252.442560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.442560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.039254 (E_RNA)
where:
Base-Base interactions energy: -186.487
where: short stacking energy: -79.201
Base-Backbone interact. energy: 1.155
local terms energy: -67.707157
where:
bonds (distance) C4'-P energy: -17.534
bonds (distance) P-C4' energy: -12.739
flat angles C4'-P-C4' energy: -16.698
flat angles P-C4'-P energy: -5.247
tors. eta vs tors. theta energy: -15.490
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -335.153924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.153924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.273017 (E_RNA)
where:
Base-Base interactions energy: -240.736
where: short stacking energy: -101.146
Base-Backbone interact. energy: 0.289
local terms energy: -94.826449
where:
bonds (distance) C4'-P energy: -22.498
bonds (distance) P-C4' energy: -14.672
flat angles C4'-P-C4' energy: -20.644
flat angles P-C4'-P energy: -13.265
tors. eta vs tors. theta energy: -23.747
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 440
Temperature: 0.964286
Total energy: -323.570030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.570030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.624105 (E_RNA)
where:
Base-Base interactions energy: -227.238
where: short stacking energy: -77.448
Base-Backbone interact. energy: 0.101
local terms energy: -96.486550
where:
bonds (distance) C4'-P energy: -20.623
bonds (distance) P-C4' energy: -22.618
flat angles C4'-P-C4' energy: -13.277
flat angles P-C4'-P energy: -18.032
tors. eta vs tors. theta energy: -21.936
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: 8
=====================================
Write number: 440
Temperature: 1.028571
Total energy: -325.908777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.908777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.908777 (E_RNA)
where:
Base-Base interactions energy: -234.353
where: short stacking energy: -89.031
Base-Backbone interact. energy: 0.245
local terms energy: -91.800593
where:
bonds (distance) C4'-P energy: -19.770
bonds (distance) P-C4' energy: -12.898
flat angles C4'-P-C4' energy: -18.451
flat angles P-C4'-P energy: -14.599
tors. eta vs tors. theta energy: -26.082
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 440
Temperature: 1.092857
Total energy: -313.396593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.396593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.419076 (E_RNA)
where:
Base-Base interactions energy: -227.613
where: short stacking energy: -84.144
Base-Backbone interact. energy: 0.048
local terms energy: -85.853505
where:
bonds (distance) C4'-P energy: -14.268
bonds (distance) P-C4' energy: -17.686
flat angles C4'-P-C4' energy: -20.026
flat angles P-C4'-P energy: -11.697
tors. eta vs tors. theta energy: -22.177
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: 440
Temperature: 1.157143
Total energy: -310.438213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.438213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.445138 (E_RNA)
where:
Base-Base interactions energy: -222.256
where: short stacking energy: -83.370
Base-Backbone interact. energy: -0.446
local terms energy: -87.743143
where:
bonds (distance) C4'-P energy: -17.967
bonds (distance) P-C4' energy: -19.974
flat angles C4'-P-C4' energy: -16.280
flat angles P-C4'-P energy: -13.293
tors. eta vs tors. theta energy: -20.229
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: 5
=====================================
Write number: 440
Temperature: 1.221429
Total energy: -291.030419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.030419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.318012 (E_RNA)
where:
Base-Base interactions energy: -211.528
where: short stacking energy: -81.526
Base-Backbone interact. energy: 0.438
local terms energy: -80.228070
where:
bonds (distance) C4'-P energy: -17.964
bonds (distance) P-C4' energy: -20.382
flat angles C4'-P-C4' energy: -12.975
flat angles P-C4'-P energy: -8.969
tors. eta vs tors. theta energy: -19.939
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 440
Temperature: 1.285714
Total energy: -246.434454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.434454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.474545 (E_RNA)
where:
Base-Base interactions energy: -176.167
where: short stacking energy: -65.868
Base-Backbone interact. energy: -0.441
local terms energy: -69.866205
where:
bonds (distance) C4'-P energy: -13.572
bonds (distance) P-C4' energy: -18.323
flat angles C4'-P-C4' energy: -18.784
flat angles P-C4'-P energy: -8.294
tors. eta vs tors. theta energy: -10.894
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: 7
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -253.873625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.873625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.101406 (E_RNA)
where:
Base-Base interactions energy: -183.531
where: short stacking energy: -67.721
Base-Backbone interact. energy: -0.555
local terms energy: -70.015009
where:
bonds (distance) C4'-P energy: -16.251
bonds (distance) P-C4' energy: -14.237
flat angles C4'-P-C4' energy: -20.602
flat angles P-C4'-P energy: -9.288
tors. eta vs tors. theta energy: -9.638
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: 1, replica: 2
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -325.525343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.525343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.587067 (E_RNA)
where:
Base-Base interactions energy: -235.951
where: short stacking energy: -103.113
Base-Backbone interact. energy: -0.922
local terms energy: -88.714572
where:
bonds (distance) C4'-P energy: -11.248
bonds (distance) P-C4' energy: -19.638
flat angles C4'-P-C4' energy: -18.792
flat angles P-C4'-P energy: -15.337
tors. eta vs tors. theta energy: -23.701
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 441
Temperature: 0.964286
Total energy: -338.510109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.510109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.610192 (E_RNA)
where:
Base-Base interactions energy: -241.787
where: short stacking energy: -95.207
Base-Backbone interact. energy: -0.962
local terms energy: -95.861353
where:
bonds (distance) C4'-P energy: -20.816
bonds (distance) P-C4' energy: -20.101
flat angles C4'-P-C4' energy: -20.481
flat angles P-C4'-P energy: -12.815
tors. eta vs tors. theta energy: -21.650
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: 6
=====================================
Write number: 441
Temperature: 1.028571
Total energy: -328.720357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.720357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.917110 (E_RNA)
where:
Base-Base interactions energy: -239.969
where: short stacking energy: -96.399
Base-Backbone interact. energy: -0.938
local terms energy: -88.009629
where:
bonds (distance) C4'-P energy: -15.956
bonds (distance) P-C4' energy: -18.745
flat angles C4'-P-C4' energy: -17.289
flat angles P-C4'-P energy: -12.233
tors. eta vs tors. theta energy: -23.786
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 441
Temperature: 1.092857
Total energy: -314.903174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.903174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.019184 (E_RNA)
where:
Base-Base interactions energy: -231.125
where: short stacking energy: -88.583
Base-Backbone interact. energy: -0.631
local terms energy: -83.263494
where:
bonds (distance) C4'-P energy: -10.573
bonds (distance) P-C4' energy: -15.797
flat angles C4'-P-C4' energy: -21.528
flat angles P-C4'-P energy: -13.506
tors. eta vs tors. theta energy: -21.859
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 441
Temperature: 1.157143
Total energy: -307.331714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.331714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.674332 (E_RNA)
where:
Base-Base interactions energy: -221.579
where: short stacking energy: -78.240
Base-Backbone interact. energy: -0.135
local terms energy: -85.960159
where:
bonds (distance) C4'-P energy: -16.557
bonds (distance) P-C4' energy: -17.520
flat angles C4'-P-C4' energy: -18.830
flat angles P-C4'-P energy: -11.296
tors. eta vs tors. theta energy: -21.757
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: 441
Temperature: 1.221429
Total energy: -283.085772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.085772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.309828 (E_RNA)
where:
Base-Base interactions energy: -200.198
where: short stacking energy: -77.051
Base-Backbone interact. energy: -0.314
local terms energy: -82.797636
where:
bonds (distance) C4'-P energy: -19.389
bonds (distance) P-C4' energy: -18.167
flat angles C4'-P-C4' energy: -12.434
flat angles P-C4'-P energy: -10.119
tors. eta vs tors. theta energy: -22.689
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: 7, replica: 4
=====================================
Write number: 441
Temperature: 1.285714
Total energy: -250.271263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.271263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.443891 (E_RNA)
where:
Base-Base interactions energy: -179.670
where: short stacking energy: -58.891
Base-Backbone interact. energy: 3.812
local terms energy: -74.585804
where:
bonds (distance) C4'-P energy: -18.251
bonds (distance) P-C4' energy: -13.798
flat angles C4'-P-C4' energy: -18.279
flat angles P-C4'-P energy: -12.454
tors. eta vs tors. theta energy: -11.803
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -239.112013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.112013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.885147 (E_RNA)
where:
Base-Base interactions energy: -164.072
where: short stacking energy: -54.606
Base-Backbone interact. energy: -0.766
local terms energy: -75.048022
where:
bonds (distance) C4'-P energy: -19.397
bonds (distance) P-C4' energy: -21.085
flat angles C4'-P-C4' energy: -17.205
flat angles P-C4'-P energy: -10.125
tors. eta vs tors. theta energy: -7.237
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -328.209746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.209746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.665558 (E_RNA)
where:
Base-Base interactions energy: -239.341
where: short stacking energy: -96.755
Base-Backbone interact. energy: -0.202
local terms energy: -89.122575
where:
bonds (distance) C4'-P energy: -16.354
bonds (distance) P-C4' energy: -19.830
flat angles C4'-P-C4' energy: -18.797
flat angles P-C4'-P energy: -12.945
tors. eta vs tors. theta energy: -21.196
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: 2, replica: 8
=====================================
Write number: 442
Temperature: 0.964286
Total energy: -339.869816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.869816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.940876 (E_RNA)
where:
Base-Base interactions energy: -253.254
where: short stacking energy: -97.704
Base-Backbone interact. energy: -0.281
local terms energy: -86.405508
where:
bonds (distance) C4'-P energy: -17.785
bonds (distance) P-C4' energy: -14.384
flat angles C4'-P-C4' energy: -20.377
flat angles P-C4'-P energy: -9.765
tors. eta vs tors. theta energy: -24.094
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: 3
=====================================
Write number: 442
Temperature: 1.028571
Total energy: -324.191372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.191372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.296532 (E_RNA)
where:
Base-Base interactions energy: -230.098
where: short stacking energy: -89.549
Base-Backbone interact. energy: -0.915
local terms energy: -93.282878
where:
bonds (distance) C4'-P energy: -17.616
bonds (distance) P-C4' energy: -21.422
flat angles C4'-P-C4' energy: -17.315
flat angles P-C4'-P energy: -13.947
tors. eta vs tors. theta energy: -22.983
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: 6
=====================================
Write number: 442
Temperature: 1.092857
Total energy: -316.697715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.697715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.860897 (E_RNA)
where:
Base-Base interactions energy: -231.818
where: short stacking energy: -84.870
Base-Backbone interact. energy: -0.371
local terms energy: -84.671434
where:
bonds (distance) C4'-P energy: -19.476
bonds (distance) P-C4' energy: -16.019
flat angles C4'-P-C4' energy: -16.918
flat angles P-C4'-P energy: -7.642
tors. eta vs tors. theta energy: -24.617
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: 442
Temperature: 1.157143
Total energy: -295.451014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.451014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.472633 (E_RNA)
where:
Base-Base interactions energy: -206.746
where: short stacking energy: -77.059
Base-Backbone interact. energy: -0.482
local terms energy: -88.244633
where:
bonds (distance) C4'-P energy: -18.183
bonds (distance) P-C4' energy: -17.247
flat angles C4'-P-C4' energy: -18.502
flat angles P-C4'-P energy: -13.570
tors. eta vs tors. theta energy: -20.742
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: 442
Temperature: 1.221429
Total energy: -320.310419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.310419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.536876 (E_RNA)
where:
Base-Base interactions energy: -224.450
where: short stacking energy: -85.573
Base-Backbone interact. energy: -1.137
local terms energy: -94.950409
where:
bonds (distance) C4'-P energy: -16.880
bonds (distance) P-C4' energy: -16.982
flat angles C4'-P-C4' energy: -21.809
flat angles P-C4'-P energy: -14.057
tors. eta vs tors. theta energy: -25.223
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 442
Temperature: 1.285714
Total energy: -243.658986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.658986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.805922 (E_RNA)
where:
Base-Base interactions energy: -172.607
where: short stacking energy: -56.019
Base-Backbone interact. energy: 0.357
local terms energy: -71.555432
where:
bonds (distance) C4'-P energy: -19.108
bonds (distance) P-C4' energy: -16.329
flat angles C4'-P-C4' energy: -13.777
flat angles P-C4'-P energy: -10.613
tors. eta vs tors. theta energy: -11.728
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: 7
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -233.550056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.550056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.886328 (E_RNA)
where:
Base-Base interactions energy: -154.040
where: short stacking energy: -51.115
Base-Backbone interact. energy: -0.873
local terms energy: -78.972449
where:
bonds (distance) C4'-P energy: -19.111
bonds (distance) P-C4' energy: -22.433
flat angles C4'-P-C4' energy: -17.001
flat angles P-C4'-P energy: -11.251
tors. eta vs tors. theta energy: -9.176
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: 2
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -322.773161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.773161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.970216 (E_RNA)
where:
Base-Base interactions energy: -226.117
where: short stacking energy: -87.269
Base-Backbone interact. energy: -0.468
local terms energy: -96.385129
where:
bonds (distance) C4'-P energy: -16.055
bonds (distance) P-C4' energy: -22.084
flat angles C4'-P-C4' energy: -21.569
flat angles P-C4'-P energy: -16.416
tors. eta vs tors. theta energy: -20.260
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 443
Temperature: 0.964286
Total energy: -339.695779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.695779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.724284 (E_RNA)
where:
Base-Base interactions energy: -250.412
where: short stacking energy: -100.882
Base-Backbone interact. energy: -1.636
local terms energy: -87.675912
where:
bonds (distance) C4'-P energy: -15.267
bonds (distance) P-C4' energy: -17.121
flat angles C4'-P-C4' energy: -19.889
flat angles P-C4'-P energy: -12.923
tors. eta vs tors. theta energy: -22.476
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: 443
Temperature: 1.028571
Total energy: -316.111643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.111643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.127350 (E_RNA)
where:
Base-Base interactions energy: -226.593
where: short stacking energy: -83.938
Base-Backbone interact. energy: -0.372
local terms energy: -89.161884
where:
bonds (distance) C4'-P energy: -20.688
bonds (distance) P-C4' energy: -22.987
flat angles C4'-P-C4' energy: -18.848
flat angles P-C4'-P energy: -8.954
tors. eta vs tors. theta energy: -17.685
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 443
Temperature: 1.092857
Total energy: -317.003704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.003704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.032874 (E_RNA)
where:
Base-Base interactions energy: -232.272
where: short stacking energy: -88.298
Base-Backbone interact. energy: -0.636
local terms energy: -84.125007
where:
bonds (distance) C4'-P energy: -12.230
bonds (distance) P-C4' energy: -18.100
flat angles C4'-P-C4' energy: -17.021
flat angles P-C4'-P energy: -14.437
tors. eta vs tors. theta energy: -22.336
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 443
Temperature: 1.157143
Total energy: -283.738685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.738685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.745918 (E_RNA)
where:
Base-Base interactions energy: -202.439
where: short stacking energy: -75.283
Base-Backbone interact. energy: -0.412
local terms energy: -80.894394
where:
bonds (distance) C4'-P energy: -19.127
bonds (distance) P-C4' energy: -16.421
flat angles C4'-P-C4' energy: -16.397
flat angles P-C4'-P energy: -12.341
tors. eta vs tors. theta energy: -16.609
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: 443
Temperature: 1.221429
Total energy: -297.789301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.789301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.929574 (E_RNA)
where:
Base-Base interactions energy: -215.104
where: short stacking energy: -76.811
Base-Backbone interact. energy: -1.283
local terms energy: -81.543356
where:
bonds (distance) C4'-P energy: -12.202
bonds (distance) P-C4' energy: -18.832
flat angles C4'-P-C4' energy: -19.499
flat angles P-C4'-P energy: -11.158
tors. eta vs tors. theta energy: -19.852
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 443
Temperature: 1.285714
Total energy: -244.446513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.446513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.742983 (E_RNA)
where:
Base-Base interactions energy: -163.001
where: short stacking energy: -57.260
Base-Backbone interact. energy: 0.408
local terms energy: -82.149995
where:
bonds (distance) C4'-P energy: -14.564
bonds (distance) P-C4' energy: -17.001
flat angles C4'-P-C4' energy: -21.925
flat angles P-C4'-P energy: -12.941
tors. eta vs tors. theta energy: -15.719
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -232.674800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.674800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.674800 (E_RNA)
where:
Base-Base interactions energy: -168.795
where: short stacking energy: -58.562
Base-Backbone interact. energy: -1.033
local terms energy: -62.846539
where:
bonds (distance) C4'-P energy: -10.959
bonds (distance) P-C4' energy: -17.103
flat angles C4'-P-C4' energy: -16.693
flat angles P-C4'-P energy: -11.447
tors. eta vs tors. theta energy: -6.644
Dist. restrs. and SS energy: 0.000 (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: 8
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -325.006285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.006285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.048387 (E_RNA)
where:
Base-Base interactions energy: -234.151
where: short stacking energy: -93.890
Base-Backbone interact. energy: 1.065
local terms energy: -91.962381
where:
bonds (distance) C4'-P energy: -18.370
bonds (distance) P-C4' energy: -21.003
flat angles C4'-P-C4' energy: -16.721
flat angles P-C4'-P energy: -15.298
tors. eta vs tors. theta energy: -20.570
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: 2
=====================================
Write number: 444
Temperature: 0.964286
Total energy: -335.730743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.730743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.810419 (E_RNA)
where:
Base-Base interactions energy: -239.213
where: short stacking energy: -94.503
Base-Backbone interact. energy: -0.316
local terms energy: -96.281346
where:
bonds (distance) C4'-P energy: -22.138
bonds (distance) P-C4' energy: -20.299
flat angles C4'-P-C4' energy: -17.445
flat angles P-C4'-P energy: -13.618
tors. eta vs tors. theta energy: -22.781
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: 6
=====================================
Write number: 444
Temperature: 1.028571
Total energy: -318.680897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.680897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.797064 (E_RNA)
where:
Base-Base interactions energy: -226.244
where: short stacking energy: -84.981
Base-Backbone interact. energy: -0.413
local terms energy: -92.139938
where:
bonds (distance) C4'-P energy: -14.716
bonds (distance) P-C4' energy: -20.627
flat angles C4'-P-C4' energy: -20.182
flat angles P-C4'-P energy: -12.382
tors. eta vs tors. theta energy: -24.233
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 444
Temperature: 1.092857
Total energy: -317.174831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.174831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.432851 (E_RNA)
where:
Base-Base interactions energy: -219.147
where: short stacking energy: -83.528
Base-Backbone interact. energy: -1.663
local terms energy: -96.623051
where:
bonds (distance) C4'-P energy: -20.332
bonds (distance) P-C4' energy: -21.808
flat angles C4'-P-C4' energy: -21.121
flat angles P-C4'-P energy: -14.961
tors. eta vs tors. theta energy: -18.400
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 444
Temperature: 1.157143
Total energy: -310.750703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.750703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.837909 (E_RNA)
where:
Base-Base interactions energy: -228.480
where: short stacking energy: -85.637
Base-Backbone interact. energy: -1.191
local terms energy: -81.167389
where:
bonds (distance) C4'-P energy: -11.564
bonds (distance) P-C4' energy: -21.689
flat angles C4'-P-C4' energy: -19.865
flat angles P-C4'-P energy: -9.228
tors. eta vs tors. theta energy: -18.822
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: 444
Temperature: 1.221429
Total energy: -283.507436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.507436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.661639 (E_RNA)
where:
Base-Base interactions energy: -201.886
where: short stacking energy: -75.457
Base-Backbone interact. energy: 0.115
local terms energy: -81.890329
where:
bonds (distance) C4'-P energy: -16.789
bonds (distance) P-C4' energy: -16.390
flat angles C4'-P-C4' energy: -17.549
flat angles P-C4'-P energy: -13.778
tors. eta vs tors. theta energy: -17.384
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: 7
=====================================
Write number: 444
Temperature: 1.285714
Total energy: -243.212023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.212023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.296222 (E_RNA)
where:
Base-Base interactions energy: -178.517
where: short stacking energy: -68.623
Base-Backbone interact. energy: -0.653
local terms energy: -65.125813
where:
bonds (distance) C4'-P energy: -11.555
bonds (distance) P-C4' energy: -8.917
flat angles C4'-P-C4' energy: -22.573
flat angles P-C4'-P energy: -14.404
tors. eta vs tors. theta energy: -7.677
Dist. restrs. and SS energy: 1.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -260.413776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.413776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.467803 (E_RNA)
where:
Base-Base interactions energy: -197.610
where: short stacking energy: -68.964
Base-Backbone interact. energy: 2.430
local terms energy: -65.287400
where:
bonds (distance) C4'-P energy: -12.981
bonds (distance) P-C4' energy: -13.974
flat angles C4'-P-C4' energy: -17.808
flat angles P-C4'-P energy: -5.688
tors. eta vs tors. theta energy: -14.837
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: 1, replica: 8
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -318.169984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.169984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.346543 (E_RNA)
where:
Base-Base interactions energy: -224.323
where: short stacking energy: -90.271
Base-Backbone interact. energy: -0.676
local terms energy: -93.347647
where:
bonds (distance) C4'-P energy: -16.387
bonds (distance) P-C4' energy: -21.281
flat angles C4'-P-C4' energy: -18.412
flat angles P-C4'-P energy: -14.453
tors. eta vs tors. theta energy: -22.815
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: 2
=====================================
Write number: 445
Temperature: 0.964286
Total energy: -327.939410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.939410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.964157 (E_RNA)
where:
Base-Base interactions energy: -236.052
where: short stacking energy: -87.024
Base-Backbone interact. energy: 0.566
local terms energy: -92.477638
where:
bonds (distance) C4'-P energy: -17.491
bonds (distance) P-C4' energy: -19.524
flat angles C4'-P-C4' energy: -21.265
flat angles P-C4'-P energy: -12.564
tors. eta vs tors. theta energy: -21.633
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 445
Temperature: 1.028571
Total energy: -328.889623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.889623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.048862 (E_RNA)
where:
Base-Base interactions energy: -233.417
where: short stacking energy: -101.544
Base-Backbone interact. energy: -0.315
local terms energy: -95.317144
where:
bonds (distance) C4'-P energy: -20.544
bonds (distance) P-C4' energy: -18.583
flat angles C4'-P-C4' energy: -19.324
flat angles P-C4'-P energy: -9.858
tors. eta vs tors. theta energy: -27.008
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 445
Temperature: 1.092857
Total energy: -313.597161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.597161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.662901 (E_RNA)
where:
Base-Base interactions energy: -223.274
where: short stacking energy: -83.709
Base-Backbone interact. energy: -0.359
local terms energy: -90.029957
where:
bonds (distance) C4'-P energy: -17.295
bonds (distance) P-C4' energy: -19.421
flat angles C4'-P-C4' energy: -24.154
flat angles P-C4'-P energy: -11.173
tors. eta vs tors. theta energy: -17.988
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 445
Temperature: 1.157143
Total energy: -312.623271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.623271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.701238 (E_RNA)
where:
Base-Base interactions energy: -225.466
where: short stacking energy: -86.147
Base-Backbone interact. energy: -0.445
local terms energy: -86.790699
where:
bonds (distance) C4'-P energy: -20.449
bonds (distance) P-C4' energy: -16.507
flat angles C4'-P-C4' energy: -15.096
flat angles P-C4'-P energy: -16.438
tors. eta vs tors. theta energy: -18.300
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 445
Temperature: 1.221429
Total energy: -248.736466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.736466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.088042 (E_RNA)
where:
Base-Base interactions energy: -172.262
where: short stacking energy: -59.519
Base-Backbone interact. energy: -0.096
local terms energy: -76.729403
where:
bonds (distance) C4'-P energy: -18.118
bonds (distance) P-C4' energy: -22.370
flat angles C4'-P-C4' energy: -16.280
flat angles P-C4'-P energy: -11.005
tors. eta vs tors. theta energy: -8.956
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: 5
=====================================
Write number: 445
Temperature: 1.285714
Total energy: -267.795972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.795972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.795972 (E_RNA)
where:
Base-Base interactions energy: -195.287
where: short stacking energy: -73.003
Base-Backbone interact. energy: -0.348
local terms energy: -72.161599
where:
bonds (distance) C4'-P energy: -18.508
bonds (distance) P-C4' energy: -12.382
flat angles C4'-P-C4' energy: -13.114
flat angles P-C4'-P energy: -13.352
tors. eta vs tors. theta energy: -14.805
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -236.599481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.599481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.856858 (E_RNA)
where:
Base-Base interactions energy: -177.433
where: short stacking energy: -69.091
Base-Backbone interact. energy: 0.580
local terms energy: -60.003416
where:
bonds (distance) C4'-P energy: -12.049
bonds (distance) P-C4' energy: -8.625
flat angles C4'-P-C4' energy: -14.604
flat angles P-C4'-P energy: -11.460
tors. eta vs tors. theta energy: -13.265
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: 1, replica: 2
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -330.304186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.304186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.380357 (E_RNA)
where:
Base-Base interactions energy: -240.505
where: short stacking energy: -92.367
Base-Backbone interact. energy: -0.276
local terms energy: -89.599449
where:
bonds (distance) C4'-P energy: -17.521
bonds (distance) P-C4' energy: -15.094
flat angles C4'-P-C4' energy: -19.331
flat angles P-C4'-P energy: -17.670
tors. eta vs tors. theta energy: -19.983
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: 2, replica: 8
=====================================
Write number: 446
Temperature: 0.964286
Total energy: -328.495821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.495821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.526689 (E_RNA)
where:
Base-Base interactions energy: -238.355
where: short stacking energy: -92.006
Base-Backbone interact. energy: -0.340
local terms energy: -89.831051
where:
bonds (distance) C4'-P energy: -18.723
bonds (distance) P-C4' energy: -18.367
flat angles C4'-P-C4' energy: -20.360
flat angles P-C4'-P energy: -8.679
tors. eta vs tors. theta energy: -23.701
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: 6
=====================================
Write number: 446
Temperature: 1.028571
Total energy: -329.221160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.221160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.269144 (E_RNA)
where:
Base-Base interactions energy: -235.383
where: short stacking energy: -99.094
Base-Backbone interact. energy: -0.339
local terms energy: -93.546963
where:
bonds (distance) C4'-P energy: -16.517
bonds (distance) P-C4' energy: -21.603
flat angles C4'-P-C4' energy: -17.194
flat angles P-C4'-P energy: -14.958
tors. eta vs tors. theta energy: -23.274
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: 446
Temperature: 1.092857
Total energy: -309.217321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.217321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.228538 (E_RNA)
where:
Base-Base interactions energy: -219.361
where: short stacking energy: -82.471
Base-Backbone interact. energy: 0.213
local terms energy: -90.080357
where:
bonds (distance) C4'-P energy: -16.093
bonds (distance) P-C4' energy: -21.187
flat angles C4'-P-C4' energy: -18.247
flat angles P-C4'-P energy: -18.149
tors. eta vs tors. theta energy: -16.405
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: 446
Temperature: 1.157143
Total energy: -308.565598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.565598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.734321 (E_RNA)
where:
Base-Base interactions energy: -221.428
where: short stacking energy: -82.854
Base-Backbone interact. energy: -1.023
local terms energy: -86.283420
where:
bonds (distance) C4'-P energy: -9.453
bonds (distance) P-C4' energy: -20.370
flat angles C4'-P-C4' energy: -23.157
flat angles P-C4'-P energy: -14.973
tors. eta vs tors. theta energy: -18.332
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 446
Temperature: 1.221429
Total energy: -269.097564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.097564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.169425 (E_RNA)
where:
Base-Base interactions energy: -189.556
where: short stacking energy: -72.704
Base-Backbone interact. energy: 0.507
local terms energy: -80.120287
where:
bonds (distance) C4'-P energy: -17.116
bonds (distance) P-C4' energy: -17.846
flat angles C4'-P-C4' energy: -15.332
flat angles P-C4'-P energy: -14.832
tors. eta vs tors. theta energy: -14.994
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: 7, replica: 5
=====================================
Write number: 446
Temperature: 1.285714
Total energy: -276.818177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.818177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.893619 (E_RNA)
where:
Base-Base interactions energy: -215.845
where: short stacking energy: -79.923
Base-Backbone interact. energy: -0.345
local terms energy: -60.704197
where:
bonds (distance) C4'-P energy: -10.139
bonds (distance) P-C4' energy: -12.204
flat angles C4'-P-C4' energy: -14.491
flat angles P-C4'-P energy: -6.141
tors. eta vs tors. theta energy: -17.730
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: 8, replica: 4
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -234.004927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.004927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.014664 (E_RNA)
where:
Base-Base interactions energy: -172.873
where: short stacking energy: -61.765
Base-Backbone interact. energy: 0.810
local terms energy: -61.951672
where:
bonds (distance) C4'-P energy: -4.410
bonds (distance) P-C4' energy: -21.425
flat angles C4'-P-C4' energy: -18.131
flat angles P-C4'-P energy: -8.738
tors. eta vs tors. theta energy: -9.248
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: 1, replica: 2
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -334.204925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.204925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.245997 (E_RNA)
where:
Base-Base interactions energy: -237.577
where: short stacking energy: -86.800
Base-Backbone interact. energy: -0.254
local terms energy: -96.415577
where:
bonds (distance) C4'-P energy: -20.151
bonds (distance) P-C4' energy: -18.023
flat angles C4'-P-C4' energy: -18.722
flat angles P-C4'-P energy: -15.833
tors. eta vs tors. theta energy: -23.687
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: 6
=====================================
Write number: 447
Temperature: 0.964286
Total energy: -335.497812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.497812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.513582 (E_RNA)
where:
Base-Base interactions energy: -234.796
where: short stacking energy: -96.231
Base-Backbone interact. energy: -0.482
local terms energy: -100.235421
where:
bonds (distance) C4'-P energy: -20.576
bonds (distance) P-C4' energy: -19.517
flat angles C4'-P-C4' energy: -22.194
flat angles P-C4'-P energy: -12.659
tors. eta vs tors. theta energy: -25.290
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: 447
Temperature: 1.028571
Total energy: -334.547775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.547775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.555682 (E_RNA)
where:
Base-Base interactions energy: -234.783
where: short stacking energy: -95.371
Base-Backbone interact. energy: -0.319
local terms energy: -99.453867
where:
bonds (distance) C4'-P energy: -20.877
bonds (distance) P-C4' energy: -20.478
flat angles C4'-P-C4' energy: -22.050
flat angles P-C4'-P energy: -11.698
tors. eta vs tors. theta energy: -24.351
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: 447
Temperature: 1.092857
Total energy: -317.155376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.155376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.256541 (E_RNA)
where:
Base-Base interactions energy: -229.990
where: short stacking energy: -97.852
Base-Backbone interact. energy: -0.492
local terms energy: -86.774683
where:
bonds (distance) C4'-P energy: -15.348
bonds (distance) P-C4' energy: -17.206
flat angles C4'-P-C4' energy: -16.835
flat angles P-C4'-P energy: -14.287
tors. eta vs tors. theta energy: -23.098
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: 1
=====================================
Write number: 447
Temperature: 1.157143
Total energy: -298.615627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.615627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.636017 (E_RNA)
where:
Base-Base interactions energy: -213.189
where: short stacking energy: -74.480
Base-Backbone interact. energy: -0.114
local terms energy: -85.333339
where:
bonds (distance) C4'-P energy: -13.151
bonds (distance) P-C4' energy: -15.492
flat angles C4'-P-C4' energy: -21.582
flat angles P-C4'-P energy: -15.160
tors. eta vs tors. theta energy: -19.949
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: 5
=====================================
Write number: 447
Temperature: 1.221429
Total energy: -286.921054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.921054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.237224 (E_RNA)
where:
Base-Base interactions energy: -215.998
where: short stacking energy: -76.221
Base-Backbone interact. energy: -0.403
local terms energy: -70.836570
where:
bonds (distance) C4'-P energy: -15.377
bonds (distance) P-C4' energy: -13.298
flat angles C4'-P-C4' energy: -15.038
flat angles P-C4'-P energy: -9.718
tors. eta vs tors. theta energy: -17.406
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 447
Temperature: 1.285714
Total energy: -265.624423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.624423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.788001 (E_RNA)
where:
Base-Base interactions energy: -175.493
where: short stacking energy: -68.717
Base-Backbone interact. energy: 0.463
local terms energy: -90.758330
where:
bonds (distance) C4'-P energy: -18.103
bonds (distance) P-C4' energy: -19.838
flat angles C4'-P-C4' energy: -21.135
flat angles P-C4'-P energy: -14.835
tors. eta vs tors. theta energy: -16.848
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: 4
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -232.968266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.968266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.560074 (E_RNA)
where:
Base-Base interactions energy: -157.948
where: short stacking energy: -58.627
Base-Backbone interact. energy: -0.417
local terms energy: -75.195496
where:
bonds (distance) C4'-P energy: -14.980
bonds (distance) P-C4' energy: -13.833
flat angles C4'-P-C4' energy: -16.438
flat angles P-C4'-P energy: -14.457
tors. eta vs tors. theta energy: -15.488
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -333.722085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.722085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.860032 (E_RNA)
where:
Base-Base interactions energy: -235.099
where: short stacking energy: -91.289
Base-Backbone interact. energy: 0.019
local terms energy: -98.779743
where:
bonds (distance) C4'-P energy: -18.503
bonds (distance) P-C4' energy: -23.317
flat angles C4'-P-C4' energy: -19.386
flat angles P-C4'-P energy: -11.700
tors. eta vs tors. theta energy: -25.874
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: 2
=====================================
Write number: 448
Temperature: 0.964286
Total energy: -334.944414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.944414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.977759 (E_RNA)
where:
Base-Base interactions energy: -242.635
where: short stacking energy: -100.442
Base-Backbone interact. energy: -0.785
local terms energy: -91.557708
where:
bonds (distance) C4'-P energy: -18.208
bonds (distance) P-C4' energy: -12.995
flat angles C4'-P-C4' energy: -22.150
flat angles P-C4'-P energy: -13.793
tors. eta vs tors. theta energy: -24.411
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: 3
=====================================
Write number: 448
Temperature: 1.028571
Total energy: -327.628502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.628502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.814244 (E_RNA)
where:
Base-Base interactions energy: -228.218
where: short stacking energy: -86.218
Base-Backbone interact. energy: -0.871
local terms energy: -98.726119
where:
bonds (distance) C4'-P energy: -17.588
bonds (distance) P-C4' energy: -20.928
flat angles C4'-P-C4' energy: -21.646
flat angles P-C4'-P energy: -14.545
tors. eta vs tors. theta energy: -24.018
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: 8
=====================================
Write number: 448
Temperature: 1.092857
Total energy: -315.623755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.623755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.762595 (E_RNA)
where:
Base-Base interactions energy: -233.633
where: short stacking energy: -90.356
Base-Backbone interact. energy: -1.244
local terms energy: -80.885687
where:
bonds (distance) C4'-P energy: -15.707
bonds (distance) P-C4' energy: -14.640
flat angles C4'-P-C4' energy: -16.332
flat angles P-C4'-P energy: -10.644
tors. eta vs tors. theta energy: -23.562
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 448
Temperature: 1.157143
Total energy: -302.915690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.915690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.013693 (E_RNA)
where:
Base-Base interactions energy: -214.522
where: short stacking energy: -85.138
Base-Backbone interact. energy: -0.603
local terms energy: -87.888854
where:
bonds (distance) C4'-P energy: -16.097
bonds (distance) P-C4' energy: -20.935
flat angles C4'-P-C4' energy: -19.597
flat angles P-C4'-P energy: -9.722
tors. eta vs tors. theta energy: -21.538
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: 448
Temperature: 1.221429
Total energy: -271.527407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.527407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.644239 (E_RNA)
where:
Base-Base interactions energy: -203.342
where: short stacking energy: -68.621
Base-Backbone interact. energy: -0.703
local terms energy: -67.599072
where:
bonds (distance) C4'-P energy: -14.679
bonds (distance) P-C4' energy: -18.175
flat angles C4'-P-C4' energy: -10.860
flat angles P-C4'-P energy: -6.971
tors. eta vs tors. theta energy: -16.915
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: 7
=====================================
Write number: 448
Temperature: 1.285714
Total energy: -251.583954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.583954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.752312 (E_RNA)
where:
Base-Base interactions energy: -184.583
where: short stacking energy: -72.223
Base-Backbone interact. energy: -0.433
local terms energy: -66.736226
where:
bonds (distance) C4'-P energy: -7.538
bonds (distance) P-C4' energy: -18.805
flat angles C4'-P-C4' energy: -9.606
flat angles P-C4'-P energy: -13.442
tors. eta vs tors. theta energy: -17.346
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: 4
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -231.362986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.362986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.623331 (E_RNA)
where:
Base-Base interactions energy: -165.348
where: short stacking energy: -57.805
Base-Backbone interact. energy: 1.367
local terms energy: -67.642634
where:
bonds (distance) C4'-P energy: -12.959
bonds (distance) P-C4' energy: -21.489
flat angles C4'-P-C4' energy: -13.270
flat angles P-C4'-P energy: -10.608
tors. eta vs tors. theta energy: -9.317
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: 6
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -335.597710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.597710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.597710 (E_RNA)
where:
Base-Base interactions energy: -236.805
where: short stacking energy: -101.378
Base-Backbone interact. energy: -1.114
local terms energy: -97.678887
where:
bonds (distance) C4'-P energy: -14.174
bonds (distance) P-C4' energy: -21.555
flat angles C4'-P-C4' energy: -20.617
flat angles P-C4'-P energy: -14.913
tors. eta vs tors. theta energy: -26.420
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 449
Temperature: 0.964286
Total energy: -326.495454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.495454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.533734 (E_RNA)
where:
Base-Base interactions energy: -232.264
where: short stacking energy: -93.855
Base-Backbone interact. energy: -0.418
local terms energy: -93.851504
where:
bonds (distance) C4'-P energy: -16.044
bonds (distance) P-C4' energy: -22.373
flat angles C4'-P-C4' energy: -19.896
flat angles P-C4'-P energy: -11.080
tors. eta vs tors. theta energy: -24.458
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: 449
Temperature: 1.028571
Total energy: -318.761014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.761014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.826502 (E_RNA)
where:
Base-Base interactions energy: -230.085
where: short stacking energy: -92.289
Base-Backbone interact. energy: -0.257
local terms energy: -88.484243
where:
bonds (distance) C4'-P energy: -17.420
bonds (distance) P-C4' energy: -19.118
flat angles C4'-P-C4' energy: -16.806
flat angles P-C4'-P energy: -12.168
tors. eta vs tors. theta energy: -22.973
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: 8
=====================================
Write number: 449
Temperature: 1.092857
Total energy: -311.449259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.449259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.629047 (E_RNA)
where:
Base-Base interactions energy: -224.161
where: short stacking energy: -80.753
Base-Backbone interact. energy: -0.307
local terms energy: -87.161163
where:
bonds (distance) C4'-P energy: -18.686
bonds (distance) P-C4' energy: -15.201
flat angles C4'-P-C4' energy: -18.008
flat angles P-C4'-P energy: -14.231
tors. eta vs tors. theta energy: -21.036
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: 449
Temperature: 1.157143
Total energy: -295.950859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.950859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.262932 (E_RNA)
where:
Base-Base interactions energy: -202.105
where: short stacking energy: -84.342
Base-Backbone interact. energy: -0.526
local terms energy: -93.631981
where:
bonds (distance) C4'-P energy: -17.330
bonds (distance) P-C4' energy: -17.639
flat angles C4'-P-C4' energy: -19.830
flat angles P-C4'-P energy: -15.146
tors. eta vs tors. theta energy: -23.687
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 449
Temperature: 1.221429
Total energy: -259.691552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.691552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.788266 (E_RNA)
where:
Base-Base interactions energy: -184.857
where: short stacking energy: -68.634
Base-Backbone interact. energy: -0.689
local terms energy: -74.242473
where:
bonds (distance) C4'-P energy: -13.216
bonds (distance) P-C4' energy: -18.428
flat angles C4'-P-C4' energy: -18.059
flat angles P-C4'-P energy: -9.921
tors. eta vs tors. theta energy: -14.619
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 449
Temperature: 1.285714
Total energy: -274.129279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.129279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.453864 (E_RNA)
where:
Base-Base interactions energy: -199.328
where: short stacking energy: -73.241
Base-Backbone interact. energy: -0.294
local terms energy: -74.831679
where:
bonds (distance) C4'-P energy: -12.290
bonds (distance) P-C4' energy: -19.796
flat angles C4'-P-C4' energy: -12.620
flat angles P-C4'-P energy: -14.630
tors. eta vs tors. theta energy: -15.496
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -242.939213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.939213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.062696 (E_RNA)
where:
Base-Base interactions energy: -186.629
where: short stacking energy: -66.354
Base-Backbone interact. energy: 2.873
local terms energy: -59.306954
where:
bonds (distance) C4'-P energy: -9.081
bonds (distance) P-C4' energy: -13.019
flat angles C4'-P-C4' energy: -17.373
flat angles P-C4'-P energy: -7.364
tors. eta vs tors. theta energy: -12.471
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: 1, replica: 3
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -338.588825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.588825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.735499 (E_RNA)
where:
Base-Base interactions energy: -240.873
where: short stacking energy: -93.754
Base-Backbone interact. energy: 0.977
local terms energy: -98.840136
where:
bonds (distance) C4'-P energy: -18.378
bonds (distance) P-C4' energy: -18.454
flat angles C4'-P-C4' energy: -22.406
flat angles P-C4'-P energy: -12.559
tors. eta vs tors. theta energy: -27.043
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: 2, replica: 6
=====================================
Write number: 450
Temperature: 0.964286
Total energy: -327.668263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.668263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.787712 (E_RNA)
where:
Base-Base interactions energy: -233.889
where: short stacking energy: -95.319
Base-Backbone interact. energy: 0.128
local terms energy: -94.026932
where:
bonds (distance) C4'-P energy: -17.659
bonds (distance) P-C4' energy: -18.712
flat angles C4'-P-C4' energy: -19.742
flat angles P-C4'-P energy: -12.126
tors. eta vs tors. theta energy: -25.788
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: 450
Temperature: 1.028571
Total energy: -324.479936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.479936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.588947 (E_RNA)
where:
Base-Base interactions energy: -230.005
where: short stacking energy: -90.236
Base-Backbone interact. energy: -0.125
local terms energy: -94.459785
where:
bonds (distance) C4'-P energy: -16.453
bonds (distance) P-C4' energy: -21.982
flat angles C4'-P-C4' energy: -17.748
flat angles P-C4'-P energy: -14.722
tors. eta vs tors. theta energy: -23.554
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: 2
=====================================
Write number: 450
Temperature: 1.092857
Total energy: -328.525986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.525986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.701668 (E_RNA)
where:
Base-Base interactions energy: -238.494
where: short stacking energy: -88.476
Base-Backbone interact. energy: -0.216
local terms energy: -89.992241
where:
bonds (distance) C4'-P energy: -15.359
bonds (distance) P-C4' energy: -17.348
flat angles C4'-P-C4' energy: -23.666
flat angles P-C4'-P energy: -13.734
tors. eta vs tors. theta energy: -19.887
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: 1
=====================================
Write number: 450
Temperature: 1.157143
Total energy: -299.196732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.196732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.532266 (E_RNA)
where:
Base-Base interactions energy: -219.797
where: short stacking energy: -75.280
Base-Backbone interact. energy: 0.345
local terms energy: -80.080546
where:
bonds (distance) C4'-P energy: -16.824
bonds (distance) P-C4' energy: -15.396
flat angles C4'-P-C4' energy: -18.691
flat angles P-C4'-P energy: -10.920
tors. eta vs tors. theta energy: -18.250
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: 7
=====================================
Write number: 450
Temperature: 1.221429
Total energy: -256.859750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.859750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.505243 (E_RNA)
where:
Base-Base interactions energy: -186.010
where: short stacking energy: -68.765
Base-Backbone interact. energy: -1.474
local terms energy: -70.021002
where:
bonds (distance) C4'-P energy: -18.172
bonds (distance) P-C4' energy: -20.343
flat angles C4'-P-C4' energy: -14.276
flat angles P-C4'-P energy: -6.812
tors. eta vs tors. theta energy: -10.419
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 450
Temperature: 1.285714
Total energy: -259.030791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.030791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.071801 (E_RNA)
where:
Base-Base interactions energy: -186.268
where: short stacking energy: -61.713
Base-Backbone interact. energy: 0.885
local terms energy: -73.689063
where:
bonds (distance) C4'-P energy: -15.823
bonds (distance) P-C4' energy: -16.642
flat angles C4'-P-C4' energy: -19.551
flat angles P-C4'-P energy: -11.184
tors. eta vs tors. theta energy: -10.489
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: 450
Temperature: 1.350000
Total energy: -250.998904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.998904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.183932 (E_RNA)
where:
Base-Base interactions energy: -187.602
where: short stacking energy: -70.395
Base-Backbone interact. energy: -1.695
local terms energy: -61.887275
where:
bonds (distance) C4'-P energy: -4.136
bonds (distance) P-C4' energy: -13.252
flat angles C4'-P-C4' energy: -13.659
flat angles P-C4'-P energy: -12.914
tors. eta vs tors. theta energy: -17.927
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: 3
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -346.197998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.197998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.435321 (E_RNA)
where:
Base-Base interactions energy: -244.698
where: short stacking energy: -99.964
Base-Backbone interact. energy: -0.809
local terms energy: -100.928165
where:
bonds (distance) C4'-P energy: -15.361
bonds (distance) P-C4' energy: -20.297
flat angles C4'-P-C4' energy: -23.413
flat angles P-C4'-P energy: -16.008
tors. eta vs tors. theta energy: -25.850
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 451
Temperature: 0.964286
Total energy: -325.321902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.321902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.361625 (E_RNA)
where:
Base-Base interactions energy: -231.318
where: short stacking energy: -88.699
Base-Backbone interact. energy: -0.193
local terms energy: -93.850769
where:
bonds (distance) C4'-P energy: -13.664
bonds (distance) P-C4' energy: -20.949
flat angles C4'-P-C4' energy: -16.762
flat angles P-C4'-P energy: -17.567
tors. eta vs tors. theta energy: -24.909
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: 8
=====================================
Write number: 451
Temperature: 1.028571
Total energy: -327.672008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.672008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.678311 (E_RNA)
where:
Base-Base interactions energy: -235.160
where: short stacking energy: -95.226
Base-Backbone interact. energy: -0.317
local terms energy: -92.201878
where:
bonds (distance) C4'-P energy: -19.099
bonds (distance) P-C4' energy: -13.688
flat angles C4'-P-C4' energy: -18.750
flat angles P-C4'-P energy: -16.383
tors. eta vs tors. theta energy: -24.282
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 451
Temperature: 1.092857
Total energy: -324.228727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.228727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.403621 (E_RNA)
where:
Base-Base interactions energy: -232.184
where: short stacking energy: -94.228
Base-Backbone interact. energy: -1.841
local terms energy: -90.378991
where:
bonds (distance) C4'-P energy: -20.155
bonds (distance) P-C4' energy: -17.890
flat angles C4'-P-C4' energy: -19.257
flat angles P-C4'-P energy: -13.446
tors. eta vs tors. theta energy: -19.630
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 451
Temperature: 1.157143
Total energy: -305.888362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.888362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.307439 (E_RNA)
where:
Base-Base interactions energy: -222.145
where: short stacking energy: -83.841
Base-Backbone interact. energy: -0.131
local terms energy: -84.031300
where:
bonds (distance) C4'-P energy: -9.855
bonds (distance) P-C4' energy: -23.179
flat angles C4'-P-C4' energy: -20.471
flat angles P-C4'-P energy: -8.711
tors. eta vs tors. theta energy: -21.815
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: 4
=====================================
Write number: 451
Temperature: 1.221429
Total energy: -265.969531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.969531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.041044 (E_RNA)
where:
Base-Base interactions energy: -198.501
where: short stacking energy: -68.645
Base-Backbone interact. energy: 0.357
local terms energy: -67.897089
where:
bonds (distance) C4'-P energy: -19.042
bonds (distance) P-C4' energy: -13.972
flat angles C4'-P-C4' energy: -12.094
flat angles P-C4'-P energy: -12.402
tors. eta vs tors. theta energy: -10.387
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: 7, replica: 7
=====================================
Write number: 451
Temperature: 1.285714
Total energy: -242.259447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.259447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.515099 (E_RNA)
where:
Base-Base interactions energy: -171.717
where: short stacking energy: -64.396
Base-Backbone interact. energy: -0.433
local terms energy: -70.365267
where:
bonds (distance) C4'-P energy: -18.404
bonds (distance) P-C4' energy: -13.548
flat angles C4'-P-C4' energy: -16.557
flat angles P-C4'-P energy: -10.936
tors. eta vs tors. theta energy: -10.921
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -260.571413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.571413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.020581 (E_RNA)
where:
Base-Base interactions energy: -178.115
where: short stacking energy: -71.043
Base-Backbone interact. energy: 3.104
local terms energy: -86.010162
where:
bonds (distance) C4'-P energy: -17.463
bonds (distance) P-C4' energy: -20.970
flat angles C4'-P-C4' energy: -19.660
flat angles P-C4'-P energy: -9.282
tors. eta vs tors. theta energy: -18.635
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: 1, replica: 6
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -341.435305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.435305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.590328 (E_RNA)
where:
Base-Base interactions energy: -245.597
where: short stacking energy: -96.335
Base-Backbone interact. energy: 0.327
local terms energy: -96.320060
where:
bonds (distance) C4'-P energy: -22.685
bonds (distance) P-C4' energy: -16.349
flat angles C4'-P-C4' energy: -17.472
flat angles P-C4'-P energy: -16.809
tors. eta vs tors. theta energy: -23.006
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: 3
=====================================
Write number: 452
Temperature: 0.964286
Total energy: -338.611460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.611460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.707666 (E_RNA)
where:
Base-Base interactions energy: -241.063
where: short stacking energy: -99.617
Base-Backbone interact. energy: -0.338
local terms energy: -97.306410
where:
bonds (distance) C4'-P energy: -22.030
bonds (distance) P-C4' energy: -19.169
flat angles C4'-P-C4' energy: -17.127
flat angles P-C4'-P energy: -15.150
tors. eta vs tors. theta energy: -23.831
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: 452
Temperature: 1.028571
Total energy: -313.108620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.108620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.405861 (E_RNA)
where:
Base-Base interactions energy: -224.021
where: short stacking energy: -87.494
Base-Backbone interact. energy: -1.394
local terms energy: -87.990667
where:
bonds (distance) C4'-P energy: -12.002
bonds (distance) P-C4' energy: -20.889
flat angles C4'-P-C4' energy: -21.298
flat angles P-C4'-P energy: -13.841
tors. eta vs tors. theta energy: -19.960
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: 4, replica: 8
=====================================
Write number: 452
Temperature: 1.092857
Total energy: -325.567344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.567344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.571808 (E_RNA)
where:
Base-Base interactions energy: -230.325
where: short stacking energy: -86.680
Base-Backbone interact. energy: 0.405
local terms energy: -95.651763
where:
bonds (distance) C4'-P energy: -21.893
bonds (distance) P-C4' energy: -20.306
flat angles C4'-P-C4' energy: -17.048
flat angles P-C4'-P energy: -12.863
tors. eta vs tors. theta energy: -23.543
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 452
Temperature: 1.157143
Total energy: -314.266334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.266334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.495545 (E_RNA)
where:
Base-Base interactions energy: -228.133
where: short stacking energy: -88.714
Base-Backbone interact. energy: -0.026
local terms energy: -86.336568
where:
bonds (distance) C4'-P energy: -15.918
bonds (distance) P-C4' energy: -17.710
flat angles C4'-P-C4' energy: -21.487
flat angles P-C4'-P energy: -9.834
tors. eta vs tors. theta energy: -21.388
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 452
Temperature: 1.221429
Total energy: -275.561647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.561647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.691063 (E_RNA)
where:
Base-Base interactions energy: -189.306
where: short stacking energy: -68.880
Base-Backbone interact. energy: 1.027
local terms energy: -87.411852
where:
bonds (distance) C4'-P energy: -15.633
bonds (distance) P-C4' energy: -22.602
flat angles C4'-P-C4' energy: -19.652
flat angles P-C4'-P energy: -13.668
tors. eta vs tors. theta energy: -15.858
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: 452
Temperature: 1.285714
Total energy: -278.315286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.315286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.645782 (E_RNA)
where:
Base-Base interactions energy: -203.128
where: short stacking energy: -79.526
Base-Backbone interact. energy: 0.982
local terms energy: -76.500351
where:
bonds (distance) C4'-P energy: -14.429
bonds (distance) P-C4' energy: -16.617
flat angles C4'-P-C4' energy: -15.829
flat angles P-C4'-P energy: -10.192
tors. eta vs tors. theta energy: -19.432
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -243.845341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.845341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.029720 (E_RNA)
where:
Base-Base interactions energy: -170.154
where: short stacking energy: -64.724
Base-Backbone interact. energy: -0.782
local terms energy: -73.093891
where:
bonds (distance) C4'-P energy: -16.987
bonds (distance) P-C4' energy: -18.609
flat angles C4'-P-C4' energy: -15.105
flat angles P-C4'-P energy: -4.363
tors. eta vs tors. theta energy: -18.029
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: 6
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -338.238762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.238762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.357715 (E_RNA)
where:
Base-Base interactions energy: -245.566
where: short stacking energy: -92.411
Base-Backbone interact. energy: 0.374
local terms energy: -93.166160
where:
bonds (distance) C4'-P energy: -19.330
bonds (distance) P-C4' energy: -16.281
flat angles C4'-P-C4' energy: -19.764
flat angles P-C4'-P energy: -14.284
tors. eta vs tors. theta energy: -23.507
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 453
Temperature: 0.964286
Total energy: -312.683168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.683168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.157019 (E_RNA)
where:
Base-Base interactions energy: -220.928
where: short stacking energy: -79.568
Base-Backbone interact. energy: -1.074
local terms energy: -91.154883
where:
bonds (distance) C4'-P energy: -19.823
bonds (distance) P-C4' energy: -18.868
flat angles C4'-P-C4' energy: -19.246
flat angles P-C4'-P energy: -11.702
tors. eta vs tors. theta energy: -21.517
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: 3, replica: 3
=====================================
Write number: 453
Temperature: 1.028571
Total energy: -319.142352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.142352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.225925 (E_RNA)
where:
Base-Base interactions energy: -233.348
where: short stacking energy: -86.740
Base-Backbone interact. energy: 0.349
local terms energy: -86.226849
where:
bonds (distance) C4'-P energy: -14.715
bonds (distance) P-C4' energy: -18.734
flat angles C4'-P-C4' energy: -14.711
flat angles P-C4'-P energy: -14.587
tors. eta vs tors. theta energy: -23.480
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: 453
Temperature: 1.092857
Total energy: -304.863378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.863378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.199509 (E_RNA)
where:
Base-Base interactions energy: -219.543
where: short stacking energy: -83.678
Base-Backbone interact. energy: -0.503
local terms energy: -85.154345
where:
bonds (distance) C4'-P energy: -16.437
bonds (distance) P-C4' energy: -20.192
flat angles C4'-P-C4' energy: -17.529
flat angles P-C4'-P energy: -11.355
tors. eta vs tors. theta energy: -19.642
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: 5, replica: 8
=====================================
Write number: 453
Temperature: 1.157143
Total energy: -310.758431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.758431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.832022 (E_RNA)
where:
Base-Base interactions energy: -224.038
where: short stacking energy: -86.226
Base-Backbone interact. energy: 0.354
local terms energy: -87.148413
where:
bonds (distance) C4'-P energy: -17.146
bonds (distance) P-C4' energy: -17.660
flat angles C4'-P-C4' energy: -20.049
flat angles P-C4'-P energy: -12.367
tors. eta vs tors. theta energy: -19.926
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: 5
=====================================
Write number: 453
Temperature: 1.221429
Total energy: -278.429725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.429725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.434575 (E_RNA)
where:
Base-Base interactions energy: -210.249
where: short stacking energy: -67.031
Base-Backbone interact. energy: -0.632
local terms energy: -67.554129
where:
bonds (distance) C4'-P energy: -10.750
bonds (distance) P-C4' energy: -15.072
flat angles C4'-P-C4' energy: -15.946
flat angles P-C4'-P energy: -9.392
tors. eta vs tors. theta energy: -16.394
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: 7, replica: 4
=====================================
Write number: 453
Temperature: 1.285714
Total energy: -265.333099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.333099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.514437 (E_RNA)
where:
Base-Base interactions energy: -195.311
where: short stacking energy: -81.525
Base-Backbone interact. energy: 0.306
local terms energy: -70.510180
where:
bonds (distance) C4'-P energy: -14.701
bonds (distance) P-C4' energy: -10.174
flat angles C4'-P-C4' energy: -17.688
flat angles P-C4'-P energy: -11.797
tors. eta vs tors. theta energy: -16.150
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: 7
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -247.491383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.491383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.701787 (E_RNA)
where:
Base-Base interactions energy: -179.607
where: short stacking energy: -65.297
Base-Backbone interact. energy: -1.836
local terms energy: -67.259467
where:
bonds (distance) C4'-P energy: -17.763
bonds (distance) P-C4' energy: -14.141
flat angles C4'-P-C4' energy: -12.239
flat angles P-C4'-P energy: -9.962
tors. eta vs tors. theta energy: -13.154
Dist. restrs. and SS energy: 1.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -342.024357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.024357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.068124 (E_RNA)
where:
Base-Base interactions energy: -248.460
where: short stacking energy: -95.487
Base-Backbone interact. energy: -0.340
local terms energy: -93.269070
where:
bonds (distance) C4'-P energy: -18.140
bonds (distance) P-C4' energy: -18.490
flat angles C4'-P-C4' energy: -20.444
flat angles P-C4'-P energy: -10.897
tors. eta vs tors. theta energy: -25.299
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 454
Temperature: 0.964286
Total energy: -322.353058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.353058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.468908 (E_RNA)
where:
Base-Base interactions energy: -233.367
where: short stacking energy: -85.112
Base-Backbone interact. energy: 0.577
local terms energy: -89.679431
where:
bonds (distance) C4'-P energy: -17.550
bonds (distance) P-C4' energy: -16.879
flat angles C4'-P-C4' energy: -19.244
flat angles P-C4'-P energy: -14.960
tors. eta vs tors. theta energy: -21.046
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: 454
Temperature: 1.028571
Total energy: -322.343798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.343798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.401665 (E_RNA)
where:
Base-Base interactions energy: -227.624
where: short stacking energy: -87.785
Base-Backbone interact. energy: -0.356
local terms energy: -94.422119
where:
bonds (distance) C4'-P energy: -17.429
bonds (distance) P-C4' energy: -20.315
flat angles C4'-P-C4' energy: -22.071
flat angles P-C4'-P energy: -13.389
tors. eta vs tors. theta energy: -21.218
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: 454
Temperature: 1.092857
Total energy: -312.950239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.950239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.083090 (E_RNA)
where:
Base-Base interactions energy: -232.262
where: short stacking energy: -92.413
Base-Backbone interact. energy: -0.629
local terms energy: -80.192294
where:
bonds (distance) C4'-P energy: -11.959
bonds (distance) P-C4' energy: -21.447
flat angles C4'-P-C4' energy: -14.087
flat angles P-C4'-P energy: -12.486
tors. eta vs tors. theta energy: -20.213
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 454
Temperature: 1.157143
Total energy: -310.980832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.980832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.075768 (E_RNA)
where:
Base-Base interactions energy: -216.737
where: short stacking energy: -87.618
Base-Backbone interact. energy: -1.984
local terms energy: -92.354916
where:
bonds (distance) C4'-P energy: -16.324
bonds (distance) P-C4' energy: -20.453
flat angles C4'-P-C4' energy: -17.515
flat angles P-C4'-P energy: -15.772
tors. eta vs tors. theta energy: -22.291
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: 5
=====================================
Write number: 454
Temperature: 1.221429
Total energy: -295.866070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.866070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.919090 (E_RNA)
where:
Base-Base interactions energy: -207.362
where: short stacking energy: -73.931
Base-Backbone interact. energy: -0.327
local terms energy: -88.229954
where:
bonds (distance) C4'-P energy: -18.397
bonds (distance) P-C4' energy: -18.310
flat angles C4'-P-C4' energy: -21.240
flat angles P-C4'-P energy: -10.451
tors. eta vs tors. theta energy: -19.832
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 454
Temperature: 1.285714
Total energy: -241.675874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.675874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.830570 (E_RNA)
where:
Base-Base interactions energy: -178.278
where: short stacking energy: -64.004
Base-Backbone interact. energy: 1.561
local terms energy: -65.113133
where:
bonds (distance) C4'-P energy: -10.731
bonds (distance) P-C4' energy: -17.213
flat angles C4'-P-C4' energy: -14.085
flat angles P-C4'-P energy: -8.763
tors. eta vs tors. theta energy: -14.321
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -246.020421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.020421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.041460 (E_RNA)
where:
Base-Base interactions energy: -172.174
where: short stacking energy: -61.064
Base-Backbone interact. energy: -1.007
local terms energy: -72.859939
where:
bonds (distance) C4'-P energy: -16.809
bonds (distance) P-C4' energy: -18.530
flat angles C4'-P-C4' energy: -17.316
flat angles P-C4'-P energy: -7.129
tors. eta vs tors. theta energy: -13.077
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: 1, replica: 6
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -341.507280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.507280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.633847 (E_RNA)
where:
Base-Base interactions energy: -245.063
where: short stacking energy: -95.871
Base-Backbone interact. energy: -0.398
local terms energy: -96.173135
where:
bonds (distance) C4'-P energy: -18.718
bonds (distance) P-C4' energy: -21.211
flat angles C4'-P-C4' energy: -20.749
flat angles P-C4'-P energy: -10.536
tors. eta vs tors. theta energy: -24.960
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 455
Temperature: 0.964286
Total energy: -329.660020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.660020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.118891 (E_RNA)
where:
Base-Base interactions energy: -237.837
where: short stacking energy: -97.334
Base-Backbone interact. energy: -0.517
local terms energy: -91.764351
where:
bonds (distance) C4'-P energy: -14.607
bonds (distance) P-C4' energy: -21.309
flat angles C4'-P-C4' energy: -20.338
flat angles P-C4'-P energy: -13.927
tors. eta vs tors. theta energy: -21.584
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 455
Temperature: 1.028571
Total energy: -306.145713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.145713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.214318 (E_RNA)
where:
Base-Base interactions energy: -226.229
where: short stacking energy: -83.070
Base-Backbone interact. energy: -0.920
local terms energy: -79.065815
where:
bonds (distance) C4'-P energy: -13.867
bonds (distance) P-C4' energy: -12.416
flat angles C4'-P-C4' energy: -19.834
flat angles P-C4'-P energy: -11.050
tors. eta vs tors. theta energy: -21.899
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: 455
Temperature: 1.092857
Total energy: -321.997480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.997480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.276061 (E_RNA)
where:
Base-Base interactions energy: -234.458
where: short stacking energy: -78.440
Base-Backbone interact. energy: -0.507
local terms energy: -87.310553
where:
bonds (distance) C4'-P energy: -16.494
bonds (distance) P-C4' energy: -18.593
flat angles C4'-P-C4' energy: -22.594
flat angles P-C4'-P energy: -8.449
tors. eta vs tors. theta energy: -21.181
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: 5, replica: 3
=====================================
Write number: 455
Temperature: 1.157143
Total energy: -310.825551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.825551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.940407 (E_RNA)
where:
Base-Base interactions energy: -227.420
where: short stacking energy: -88.715
Base-Backbone interact. energy: -1.276
local terms energy: -82.243619
where:
bonds (distance) C4'-P energy: -11.886
bonds (distance) P-C4' energy: -23.163
flat angles C4'-P-C4' energy: -13.119
flat angles P-C4'-P energy: -14.548
tors. eta vs tors. theta energy: -19.527
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 455
Temperature: 1.221429
Total energy: -282.970019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.970019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.978563 (E_RNA)
where:
Base-Base interactions energy: -206.968
where: short stacking energy: -78.169
Base-Backbone interact. energy: 1.310
local terms energy: -77.320603
where:
bonds (distance) C4'-P energy: -16.387
bonds (distance) P-C4' energy: -15.682
flat angles C4'-P-C4' energy: -14.238
flat angles P-C4'-P energy: -11.824
tors. eta vs tors. theta energy: -19.189
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 455
Temperature: 1.285714
Total energy: -243.418037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.418037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.650939 (E_RNA)
where:
Base-Base interactions energy: -178.553
where: short stacking energy: -69.566
Base-Backbone interact. energy: 4.357
local terms energy: -69.455132
where:
bonds (distance) C4'-P energy: -7.413
bonds (distance) P-C4' energy: -19.118
flat angles C4'-P-C4' energy: -19.108
flat angles P-C4'-P energy: -12.185
tors. eta vs tors. theta energy: -11.632
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: 7
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -229.198500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.198500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.603056 (E_RNA)
where:
Base-Base interactions energy: -163.977
where: short stacking energy: -55.512
Base-Backbone interact. energy: 5.350
local terms energy: -70.975621
where:
bonds (distance) C4'-P energy: -15.058
bonds (distance) P-C4' energy: -18.196
flat angles C4'-P-C4' energy: -17.102
flat angles P-C4'-P energy: -8.433
tors. eta vs tors. theta energy: -12.186
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: 2
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -336.645695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.645695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.694074 (E_RNA)
where:
Base-Base interactions energy: -244.058
where: short stacking energy: -94.820
Base-Backbone interact. energy: -0.325
local terms energy: -92.310562
where:
bonds (distance) C4'-P energy: -15.332
bonds (distance) P-C4' energy: -21.246
flat angles C4'-P-C4' energy: -16.367
flat angles P-C4'-P energy: -15.702
tors. eta vs tors. theta energy: -23.664
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: 6
=====================================
Write number: 456
Temperature: 0.964286
Total energy: -341.327348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.327348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.507201 (E_RNA)
where:
Base-Base interactions energy: -239.999
where: short stacking energy: -91.079
Base-Backbone interact. energy: -0.606
local terms energy: -100.902656
where:
bonds (distance) C4'-P energy: -14.907
bonds (distance) P-C4' energy: -21.308
flat angles C4'-P-C4' energy: -23.202
flat angles P-C4'-P energy: -16.193
tors. eta vs tors. theta energy: -25.292
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: 8
=====================================
Write number: 456
Temperature: 1.028571
Total energy: -330.901156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.901156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.955784 (E_RNA)
where:
Base-Base interactions energy: -245.688
where: short stacking energy: -89.541
Base-Backbone interact. energy: -0.151
local terms energy: -85.116170
where:
bonds (distance) C4'-P energy: -18.381
bonds (distance) P-C4' energy: -19.322
flat angles C4'-P-C4' energy: -14.830
flat angles P-C4'-P energy: -11.557
tors. eta vs tors. theta energy: -21.026
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: 1
=====================================
Write number: 456
Temperature: 1.092857
Total energy: -304.271264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.271264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.331350 (E_RNA)
where:
Base-Base interactions energy: -222.723
where: short stacking energy: -78.675
Base-Backbone interact. energy: 1.199
local terms energy: -82.807633
where:
bonds (distance) C4'-P energy: -15.958
bonds (distance) P-C4' energy: -16.093
flat angles C4'-P-C4' energy: -18.547
flat angles P-C4'-P energy: -7.204
tors. eta vs tors. theta energy: -25.006
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: 5
=====================================
Write number: 456
Temperature: 1.157143
Total energy: -295.737851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.737851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.892187 (E_RNA)
where:
Base-Base interactions energy: -212.860
where: short stacking energy: -84.950
Base-Backbone interact. energy: 0.623
local terms energy: -83.655425
where:
bonds (distance) C4'-P energy: -17.963
bonds (distance) P-C4' energy: -19.258
flat angles C4'-P-C4' energy: -16.275
flat angles P-C4'-P energy: -12.276
tors. eta vs tors. theta energy: -17.883
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 456
Temperature: 1.221429
Total energy: -292.002027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.002027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.112968 (E_RNA)
where:
Base-Base interactions energy: -210.021
where: short stacking energy: -80.860
Base-Backbone interact. energy: -0.738
local terms energy: -81.354428
where:
bonds (distance) C4'-P energy: -19.219
bonds (distance) P-C4' energy: -18.654
flat angles C4'-P-C4' energy: -15.590
flat angles P-C4'-P energy: -11.050
tors. eta vs tors. theta energy: -16.841
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: 456
Temperature: 1.285714
Total energy: -248.460484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.460484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.630739 (E_RNA)
where:
Base-Base interactions energy: -184.650
where: short stacking energy: -58.677
Base-Backbone interact. energy: -0.610
local terms energy: -63.371503
where:
bonds (distance) C4'-P energy: -16.156
bonds (distance) P-C4' energy: -16.400
flat angles C4'-P-C4' energy: -18.416
flat angles P-C4'-P energy: -5.672
tors. eta vs tors. theta energy: -6.727
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -238.319142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.319142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.005491 (E_RNA)
where:
Base-Base interactions energy: -161.876
where: short stacking energy: -56.291
Base-Backbone interact. energy: 5.385
local terms energy: -82.514214
where:
bonds (distance) C4'-P energy: -17.011
bonds (distance) P-C4' energy: -19.360
flat angles C4'-P-C4' energy: -17.448
flat angles P-C4'-P energy: -11.800
tors. eta vs tors. theta energy: -16.896
Dist. restrs. and SS energy: 0.686 (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: 457
Temperature: 0.900000
Total energy: -338.490144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.490144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.490144 (E_RNA)
where:
Base-Base interactions energy: -247.146
where: short stacking energy: -97.042
Base-Backbone interact. energy: -0.485
local terms energy: -90.859483
where:
bonds (distance) C4'-P energy: -13.233
bonds (distance) P-C4' energy: -17.945
flat angles C4'-P-C4' energy: -22.595
flat angles P-C4'-P energy: -12.204
tors. eta vs tors. theta energy: -24.882
Dist. restrs. and SS energy: -0.000 (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: 457
Temperature: 0.964286
Total energy: -337.888394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.888394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.000147 (E_RNA)
where:
Base-Base interactions energy: -235.009
where: short stacking energy: -89.118
Base-Backbone interact. energy: 0.408
local terms energy: -103.398643
where:
bonds (distance) C4'-P energy: -19.578
bonds (distance) P-C4' energy: -21.940
flat angles C4'-P-C4' energy: -22.818
flat angles P-C4'-P energy: -15.191
tors. eta vs tors. theta energy: -23.872
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: 6
=====================================
Write number: 457
Temperature: 1.028571
Total energy: -328.822519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.822519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.843280 (E_RNA)
where:
Base-Base interactions energy: -237.738
where: short stacking energy: -96.568
Base-Backbone interact. energy: -0.377
local terms energy: -90.727980
where:
bonds (distance) C4'-P energy: -16.913
bonds (distance) P-C4' energy: -19.106
flat angles C4'-P-C4' energy: -19.620
flat angles P-C4'-P energy: -10.368
tors. eta vs tors. theta energy: -24.721
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: 1
=====================================
Write number: 457
Temperature: 1.092857
Total energy: -312.459462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.459462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.467499 (E_RNA)
where:
Base-Base interactions energy: -232.463
where: short stacking energy: -85.682
Base-Backbone interact. energy: 1.019
local terms energy: -81.023471
where:
bonds (distance) C4'-P energy: -15.097
bonds (distance) P-C4' energy: -14.286
flat angles C4'-P-C4' energy: -20.633
flat angles P-C4'-P energy: -9.074
tors. eta vs tors. theta energy: -21.933
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 457
Temperature: 1.157143
Total energy: -303.771392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.771392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.069473 (E_RNA)
where:
Base-Base interactions energy: -213.825
where: short stacking energy: -85.543
Base-Backbone interact. energy: -0.219
local terms energy: -90.026118
where:
bonds (distance) C4'-P energy: -18.768
bonds (distance) P-C4' energy: -24.932
flat angles C4'-P-C4' energy: -17.846
flat angles P-C4'-P energy: -12.546
tors. eta vs tors. theta energy: -15.934
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: 6, replica: 3
=====================================
Write number: 457
Temperature: 1.221429
Total energy: -279.689512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.689512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.837276 (E_RNA)
where:
Base-Base interactions energy: -197.529
where: short stacking energy: -69.434
Base-Backbone interact. energy: -0.524
local terms energy: -81.784153
where:
bonds (distance) C4'-P energy: -20.147
bonds (distance) P-C4' energy: -16.301
flat angles C4'-P-C4' energy: -17.838
flat angles P-C4'-P energy: -9.876
tors. eta vs tors. theta energy: -17.623
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 457
Temperature: 1.285714
Total energy: -256.636333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.636333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.714355 (E_RNA)
where:
Base-Base interactions energy: -190.863
where: short stacking energy: -68.831
Base-Backbone interact. energy: -0.225
local terms energy: -65.627149
where:
bonds (distance) C4'-P energy: -10.774
bonds (distance) P-C4' energy: -19.423
flat angles C4'-P-C4' energy: -13.492
flat angles P-C4'-P energy: -9.769
tors. eta vs tors. theta energy: -12.169
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -234.406711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.406711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.732951 (E_RNA)
where:
Base-Base interactions energy: -173.475
where: short stacking energy: -63.067
Base-Backbone interact. energy: 5.492
local terms energy: -66.749105
where:
bonds (distance) C4'-P energy: -12.770
bonds (distance) P-C4' energy: -11.023
flat angles C4'-P-C4' energy: -16.571
flat angles P-C4'-P energy: -12.473
tors. eta vs tors. theta energy: -13.913
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: 1, replica: 8
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -346.521018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.521018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.765808 (E_RNA)
where:
Base-Base interactions energy: -247.187
where: short stacking energy: -98.078
Base-Backbone interact. energy: -0.656
local terms energy: -98.921953
where:
bonds (distance) C4'-P energy: -15.962
bonds (distance) P-C4' energy: -22.968
flat angles C4'-P-C4' energy: -19.725
flat angles P-C4'-P energy: -15.193
tors. eta vs tors. theta energy: -25.074
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: 2
=====================================
Write number: 458
Temperature: 0.964286
Total energy: -339.991104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.991104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.144702 (E_RNA)
where:
Base-Base interactions energy: -248.421
where: short stacking energy: -95.737
Base-Backbone interact. energy: -0.139
local terms energy: -91.584411
where:
bonds (distance) C4'-P energy: -18.713
bonds (distance) P-C4' energy: -18.685
flat angles C4'-P-C4' energy: -18.167
flat angles P-C4'-P energy: -11.093
tors. eta vs tors. theta energy: -24.926
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 458
Temperature: 1.028571
Total energy: -324.699971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.699971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.796381 (E_RNA)
where:
Base-Base interactions energy: -239.085
where: short stacking energy: -90.043
Base-Backbone interact. energy: -0.478
local terms energy: -85.233133
where:
bonds (distance) C4'-P energy: -18.917
bonds (distance) P-C4' energy: -17.894
flat angles C4'-P-C4' energy: -13.587
flat angles P-C4'-P energy: -7.537
tors. eta vs tors. theta energy: -27.299
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: 1
=====================================
Write number: 458
Temperature: 1.092857
Total energy: -318.340963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.340963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.484900 (E_RNA)
where:
Base-Base interactions energy: -229.751
where: short stacking energy: -87.215
Base-Backbone interact. energy: 5.328
local terms energy: -94.060994
where:
bonds (distance) C4'-P energy: -16.638
bonds (distance) P-C4' energy: -21.352
flat angles C4'-P-C4' energy: -20.429
flat angles P-C4'-P energy: -13.083
tors. eta vs tors. theta energy: -22.559
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 458
Temperature: 1.157143
Total energy: -274.676323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.676323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.054606 (E_RNA)
where:
Base-Base interactions energy: -205.287
where: short stacking energy: -80.435
Base-Backbone interact. energy: -0.627
local terms energy: -69.140416
where:
bonds (distance) C4'-P energy: -8.168
bonds (distance) P-C4' energy: -14.236
flat angles C4'-P-C4' energy: -21.316
flat angles P-C4'-P energy: -5.584
tors. eta vs tors. theta energy: -19.837
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 458
Temperature: 1.221429
Total energy: -291.671566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.671566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.778890 (E_RNA)
where:
Base-Base interactions energy: -209.462
where: short stacking energy: -79.433
Base-Backbone interact. energy: 0.278
local terms energy: -82.594602
where:
bonds (distance) C4'-P energy: -16.266
bonds (distance) P-C4' energy: -19.117
flat angles C4'-P-C4' energy: -17.205
flat angles P-C4'-P energy: -7.407
tors. eta vs tors. theta energy: -22.599
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: 4
=====================================
Write number: 458
Temperature: 1.285714
Total energy: -264.937372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.937372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.480446 (E_RNA)
where:
Base-Base interactions energy: -191.926
where: short stacking energy: -81.069
Base-Backbone interact. energy: 1.077
local terms energy: -74.631880
where:
bonds (distance) C4'-P energy: -17.361
bonds (distance) P-C4' energy: -8.024
flat angles C4'-P-C4' energy: -19.724
flat angles P-C4'-P energy: -12.846
tors. eta vs tors. theta energy: -16.677
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: 8, replica: 7
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -241.531151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.531151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.551449 (E_RNA)
where:
Base-Base interactions energy: -169.779
where: short stacking energy: -56.610
Base-Backbone interact. energy: 6.005
local terms energy: -77.777957
where:
bonds (distance) C4'-P energy: -14.396
bonds (distance) P-C4' energy: -22.132
flat angles C4'-P-C4' energy: -18.543
flat angles P-C4'-P energy: -7.714
tors. eta vs tors. theta energy: -14.994
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: 1, replica: 8
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -328.328341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.328341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.446622 (E_RNA)
where:
Base-Base interactions energy: -237.587
where: short stacking energy: -91.306
Base-Backbone interact. energy: -0.288
local terms energy: -90.571733
where:
bonds (distance) C4'-P energy: -14.015
bonds (distance) P-C4' energy: -21.760
flat angles C4'-P-C4' energy: -19.629
flat angles P-C4'-P energy: -15.477
tors. eta vs tors. theta energy: -19.691
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 459
Temperature: 0.964286
Total energy: -321.996799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.996799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.011710 (E_RNA)
where:
Base-Base interactions energy: -236.675
where: short stacking energy: -85.997
Base-Backbone interact. energy: -0.470
local terms energy: -84.867011
where:
bonds (distance) C4'-P energy: -13.912
bonds (distance) P-C4' energy: -21.107
flat angles C4'-P-C4' energy: -17.490
flat angles P-C4'-P energy: -9.827
tors. eta vs tors. theta energy: -22.532
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 459
Temperature: 1.028571
Total energy: -318.527802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.527802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.652636 (E_RNA)
where:
Base-Base interactions energy: -227.459
where: short stacking energy: -81.781
Base-Backbone interact. energy: -0.550
local terms energy: -90.643831
where:
bonds (distance) C4'-P energy: -17.343
bonds (distance) P-C4' energy: -17.091
flat angles C4'-P-C4' energy: -20.266
flat angles P-C4'-P energy: -12.905
tors. eta vs tors. theta energy: -23.038
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 459
Temperature: 1.092857
Total energy: -302.303348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.303348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.330739 (E_RNA)
where:
Base-Base interactions energy: -219.847
where: short stacking energy: -85.965
Base-Backbone interact. energy: -0.325
local terms energy: -82.158636
where:
bonds (distance) C4'-P energy: -14.670
bonds (distance) P-C4' energy: -17.233
flat angles C4'-P-C4' energy: -18.170
flat angles P-C4'-P energy: -14.835
tors. eta vs tors. theta energy: -17.251
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: 459
Temperature: 1.157143
Total energy: -308.571168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.571168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.574826 (E_RNA)
where:
Base-Base interactions energy: -213.339
where: short stacking energy: -81.004
Base-Backbone interact. energy: -0.297
local terms energy: -94.939000
where:
bonds (distance) C4'-P energy: -17.794
bonds (distance) P-C4' energy: -18.429
flat angles C4'-P-C4' energy: -19.321
flat angles P-C4'-P energy: -14.750
tors. eta vs tors. theta energy: -24.645
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: 3
=====================================
Write number: 459
Temperature: 1.221429
Total energy: -300.747028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.747028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.895081 (E_RNA)
where:
Base-Base interactions energy: -217.595
where: short stacking energy: -90.182
Base-Backbone interact. energy: -0.411
local terms energy: -82.889462
where:
bonds (distance) C4'-P energy: -18.042
bonds (distance) P-C4' energy: -13.902
flat angles C4'-P-C4' energy: -17.974
flat angles P-C4'-P energy: -10.237
tors. eta vs tors. theta energy: -22.734
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 459
Temperature: 1.285714
Total energy: -254.770961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.770961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.895682 (E_RNA)
where:
Base-Base interactions energy: -186.234
where: short stacking energy: -67.980
Base-Backbone interact. energy: -0.318
local terms energy: -68.342858
where:
bonds (distance) C4'-P energy: -14.953
bonds (distance) P-C4' energy: -14.363
flat angles C4'-P-C4' energy: -15.843
flat angles P-C4'-P energy: -10.682
tors. eta vs tors. theta energy: -12.502
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: 7
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -240.415798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.415798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.799437 (E_RNA)
where:
Base-Base interactions energy: -181.146
where: short stacking energy: -66.516
Base-Backbone interact. energy: 4.223
local terms energy: -63.876459
where:
bonds (distance) C4'-P energy: -14.520
bonds (distance) P-C4' energy: -15.283
flat angles C4'-P-C4' energy: -8.708
flat angles P-C4'-P energy: -11.140
tors. eta vs tors. theta energy: -14.226
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: 1, replica: 6
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -334.401236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.401236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.407108 (E_RNA)
where:
Base-Base interactions energy: -241.433
where: short stacking energy: -94.308
Base-Backbone interact. energy: -1.042
local terms energy: -91.931860
where:
bonds (distance) C4'-P energy: -17.271
bonds (distance) P-C4' energy: -21.760
flat angles C4'-P-C4' energy: -19.979
flat angles P-C4'-P energy: -11.853
tors. eta vs tors. theta energy: -21.068
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: 460
Temperature: 0.964286
Total energy: -327.443052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.443052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.706252 (E_RNA)
where:
Base-Base interactions energy: -235.159
where: short stacking energy: -90.985
Base-Backbone interact. energy: -0.286
local terms energy: -92.261520
where:
bonds (distance) C4'-P energy: -20.298
bonds (distance) P-C4' energy: -20.608
flat angles C4'-P-C4' energy: -19.842
flat angles P-C4'-P energy: -7.357
tors. eta vs tors. theta energy: -24.156
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: 2
=====================================
Write number: 460
Temperature: 1.028571
Total energy: -322.943319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.943319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.389139 (E_RNA)
where:
Base-Base interactions energy: -238.081
where: short stacking energy: -90.280
Base-Backbone interact. energy: 1.214
local terms energy: -86.521650
where:
bonds (distance) C4'-P energy: -14.930
bonds (distance) P-C4' energy: -17.611
flat angles C4'-P-C4' energy: -18.145
flat angles P-C4'-P energy: -14.522
tors. eta vs tors. theta energy: -21.314
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: 4, replica: 5
=====================================
Write number: 460
Temperature: 1.092857
Total energy: -303.933045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.933045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.048559 (E_RNA)
where:
Base-Base interactions energy: -225.334
where: short stacking energy: -90.496
Base-Backbone interact. energy: -0.492
local terms energy: -78.222484
where:
bonds (distance) C4'-P energy: -11.793
bonds (distance) P-C4' energy: -15.614
flat angles C4'-P-C4' energy: -20.401
flat angles P-C4'-P energy: -10.491
tors. eta vs tors. theta energy: -19.924
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 460
Temperature: 1.157143
Total energy: -304.973703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.973703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.606562 (E_RNA)
where:
Base-Base interactions energy: -216.743
where: short stacking energy: -86.754
Base-Backbone interact. energy: -0.580
local terms energy: -88.284421
where:
bonds (distance) C4'-P energy: -11.519
bonds (distance) P-C4' energy: -17.259
flat angles C4'-P-C4' energy: -18.703
flat angles P-C4'-P energy: -15.598
tors. eta vs tors. theta energy: -25.206
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 460
Temperature: 1.221429
Total energy: -276.639136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.639136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.815452 (E_RNA)
where:
Base-Base interactions energy: -199.607
where: short stacking energy: -70.300
Base-Backbone interact. energy: -0.088
local terms energy: -77.120645
where:
bonds (distance) C4'-P energy: -9.887
bonds (distance) P-C4' energy: -17.225
flat angles C4'-P-C4' energy: -15.762
flat angles P-C4'-P energy: -15.703
tors. eta vs tors. theta energy: -18.543
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: 4
=====================================
Write number: 460
Temperature: 1.285714
Total energy: -257.646178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.646178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.041708 (E_RNA)
where:
Base-Base interactions energy: -188.417
where: short stacking energy: -66.351
Base-Backbone interact. energy: 0.220
local terms energy: -69.845255
where:
bonds (distance) C4'-P energy: -14.789
bonds (distance) P-C4' energy: -18.584
flat angles C4'-P-C4' energy: -12.364
flat angles P-C4'-P energy: -13.212
tors. eta vs tors. theta energy: -10.897
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: 7
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -242.967457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.967457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.971101 (E_RNA)
where:
Base-Base interactions energy: -185.631
where: short stacking energy: -63.893
Base-Backbone interact. energy: 5.409
local terms energy: -62.748439
where:
bonds (distance) C4'-P energy: -7.266
bonds (distance) P-C4' energy: -15.017
flat angles C4'-P-C4' energy: -16.991
flat angles P-C4'-P energy: -8.891
tors. eta vs tors. theta energy: -14.584
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: 1, replica: 6
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -348.801646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.801646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.006339 (E_RNA)
where:
Base-Base interactions energy: -249.328
where: short stacking energy: -94.520
Base-Backbone interact. energy: -0.712
local terms energy: -98.966649
where:
bonds (distance) C4'-P energy: -21.255
bonds (distance) P-C4' energy: -21.233
flat angles C4'-P-C4' energy: -19.706
flat angles P-C4'-P energy: -14.813
tors. eta vs tors. theta energy: -21.961
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: 2
=====================================
Write number: 461
Temperature: 0.964286
Total energy: -328.680233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.680233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.802338 (E_RNA)
where:
Base-Base interactions energy: -241.936
where: short stacking energy: -91.352
Base-Backbone interact. energy: -0.498
local terms energy: -86.368890
where:
bonds (distance) C4'-P energy: -16.189
bonds (distance) P-C4' energy: -18.468
flat angles C4'-P-C4' energy: -20.762
flat angles P-C4'-P energy: -9.585
tors. eta vs tors. theta energy: -21.365
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: 8
=====================================
Write number: 461
Temperature: 1.028571
Total energy: -330.620164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.620164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.635576 (E_RNA)
where:
Base-Base interactions energy: -238.000
where: short stacking energy: -97.321
Base-Backbone interact. energy: -0.169
local terms energy: -92.466329
where:
bonds (distance) C4'-P energy: -19.344
bonds (distance) P-C4' energy: -16.765
flat angles C4'-P-C4' energy: -22.001
flat angles P-C4'-P energy: -10.254
tors. eta vs tors. theta energy: -24.103
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: 461
Temperature: 1.092857
Total energy: -310.965913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.965913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.011087 (E_RNA)
where:
Base-Base interactions energy: -225.373
where: short stacking energy: -87.081
Base-Backbone interact. energy: -0.239
local terms energy: -85.399209
where:
bonds (distance) C4'-P energy: -14.624
bonds (distance) P-C4' energy: -20.713
flat angles C4'-P-C4' energy: -16.083
flat angles P-C4'-P energy: -10.424
tors. eta vs tors. theta energy: -23.556
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: 5
=====================================
Write number: 461
Temperature: 1.157143
Total energy: -299.295129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.295129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.376326 (E_RNA)
where:
Base-Base interactions energy: -218.611
where: short stacking energy: -83.989
Base-Backbone interact. energy: -0.427
local terms energy: -80.338441
where:
bonds (distance) C4'-P energy: -15.327
bonds (distance) P-C4' energy: -19.887
flat angles C4'-P-C4' energy: -18.197
flat angles P-C4'-P energy: -9.476
tors. eta vs tors. theta energy: -17.452
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 461
Temperature: 1.221429
Total energy: -254.417955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.417955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.491009 (E_RNA)
where:
Base-Base interactions energy: -193.612
where: short stacking energy: -72.328
Base-Backbone interact. energy: 3.368
local terms energy: -64.247038
where:
bonds (distance) C4'-P energy: -14.990
bonds (distance) P-C4' energy: -15.548
flat angles C4'-P-C4' energy: -11.655
flat angles P-C4'-P energy: -11.717
tors. eta vs tors. theta energy: -10.337
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: 1
=====================================
Write number: 461
Temperature: 1.285714
Total energy: -274.575083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.575083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.736477 (E_RNA)
where:
Base-Base interactions energy: -198.047
where: short stacking energy: -67.983
Base-Backbone interact. energy: -0.927
local terms energy: -75.762785
where:
bonds (distance) C4'-P energy: -18.084
bonds (distance) P-C4' energy: -18.963
flat angles C4'-P-C4' energy: -14.045
flat angles P-C4'-P energy: -6.551
tors. eta vs tors. theta energy: -18.120
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -236.774676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.774676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.962347 (E_RNA)
where:
Base-Base interactions energy: -177.067
where: short stacking energy: -69.989
Base-Backbone interact. energy: 5.537
local terms energy: -65.432404
where:
bonds (distance) C4'-P energy: -18.101
bonds (distance) P-C4' energy: -8.783
flat angles C4'-P-C4' energy: -18.028
flat angles P-C4'-P energy: -10.250
tors. eta vs tors. theta energy: -10.271
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: 2
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -341.587560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.587560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.679123 (E_RNA)
where:
Base-Base interactions energy: -242.527
where: short stacking energy: -93.270
Base-Backbone interact. energy: -0.124
local terms energy: -99.028655
where:
bonds (distance) C4'-P energy: -18.151
bonds (distance) P-C4' energy: -21.596
flat angles C4'-P-C4' energy: -22.416
flat angles P-C4'-P energy: -14.783
tors. eta vs tors. theta energy: -22.084
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: 6
=====================================
Write number: 462
Temperature: 0.964286
Total energy: -339.045862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.045862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.246983 (E_RNA)
where:
Base-Base interactions energy: -239.769
where: short stacking energy: -92.981
Base-Backbone interact. energy: 0.054
local terms energy: -99.531737
where:
bonds (distance) C4'-P energy: -17.808
bonds (distance) P-C4' energy: -21.646
flat angles C4'-P-C4' energy: -20.154
flat angles P-C4'-P energy: -11.936
tors. eta vs tors. theta energy: -27.987
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: 462
Temperature: 1.028571
Total energy: -327.614785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.614785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.783261 (E_RNA)
where:
Base-Base interactions energy: -234.154
where: short stacking energy: -91.959
Base-Backbone interact. energy: 0.843
local terms energy: -94.472524
where:
bonds (distance) C4'-P energy: -15.430
bonds (distance) P-C4' energy: -20.643
flat angles C4'-P-C4' energy: -21.454
flat angles P-C4'-P energy: -14.970
tors. eta vs tors. theta energy: -21.975
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: 8
=====================================
Write number: 462
Temperature: 1.092857
Total energy: -328.153602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.153602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.255517 (E_RNA)
where:
Base-Base interactions energy: -235.071
where: short stacking energy: -93.738
Base-Backbone interact. energy: -0.326
local terms energy: -92.859092
where:
bonds (distance) C4'-P energy: -19.385
bonds (distance) P-C4' energy: -19.401
flat angles C4'-P-C4' energy: -20.902
flat angles P-C4'-P energy: -12.121
tors. eta vs tors. theta energy: -21.050
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: 462
Temperature: 1.157143
Total energy: -276.181444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.181444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.427733 (E_RNA)
where:
Base-Base interactions energy: -196.790
where: short stacking energy: -72.810
Base-Backbone interact. energy: 0.363
local terms energy: -80.000808
where:
bonds (distance) C4'-P energy: -18.508
bonds (distance) P-C4' energy: -15.447
flat angles C4'-P-C4' energy: -19.167
flat angles P-C4'-P energy: -14.022
tors. eta vs tors. theta energy: -12.857
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: 5
=====================================
Write number: 462
Temperature: 1.221429
Total energy: -286.624237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.624237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.957555 (E_RNA)
where:
Base-Base interactions energy: -204.684
where: short stacking energy: -76.243
Base-Backbone interact. energy: -0.633
local terms energy: -81.641258
where:
bonds (distance) C4'-P energy: -12.802
bonds (distance) P-C4' energy: -16.623
flat angles C4'-P-C4' energy: -20.650
flat angles P-C4'-P energy: -13.323
tors. eta vs tors. theta energy: -18.244
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 462
Temperature: 1.285714
Total energy: -274.551714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.551714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.611062 (E_RNA)
where:
Base-Base interactions energy: -198.707
where: short stacking energy: -81.361
Base-Backbone interact. energy: -0.329
local terms energy: -75.574666
where:
bonds (distance) C4'-P energy: -10.681
bonds (distance) P-C4' energy: -17.353
flat angles C4'-P-C4' energy: -17.030
flat angles P-C4'-P energy: -11.352
tors. eta vs tors. theta energy: -19.158
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -255.306266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.306266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.354166 (E_RNA)
where:
Base-Base interactions energy: -181.892
where: short stacking energy: -77.619
Base-Backbone interact. energy: 8.611
local terms energy: -82.073190
where:
bonds (distance) C4'-P energy: -13.695
bonds (distance) P-C4' energy: -18.548
flat angles C4'-P-C4' energy: -21.024
flat angles P-C4'-P energy: -9.418
tors. eta vs tors. theta energy: -19.387
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: 1, replica: 2
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -336.638665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.638665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.683602 (E_RNA)
where:
Base-Base interactions energy: -242.643
where: short stacking energy: -96.673
Base-Backbone interact. energy: 0.738
local terms energy: -94.779240
where:
bonds (distance) C4'-P energy: -18.040
bonds (distance) P-C4' energy: -17.578
flat angles C4'-P-C4' energy: -18.873
flat angles P-C4'-P energy: -18.127
tors. eta vs tors. theta energy: -22.161
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: 463
Temperature: 0.964286
Total energy: -319.606536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.606536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.679152 (E_RNA)
where:
Base-Base interactions energy: -236.576
where: short stacking energy: -94.589
Base-Backbone interact. energy: -0.321
local terms energy: -82.782753
where:
bonds (distance) C4'-P energy: -17.206
bonds (distance) P-C4' energy: -12.485
flat angles C4'-P-C4' energy: -16.989
flat angles P-C4'-P energy: -14.851
tors. eta vs tors. theta energy: -21.252
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 463
Temperature: 1.028571
Total energy: -328.106918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.106918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.147743 (E_RNA)
where:
Base-Base interactions energy: -225.847
where: short stacking energy: -92.079
Base-Backbone interact. energy: -0.599
local terms energy: -101.701548
where:
bonds (distance) C4'-P energy: -21.963
bonds (distance) P-C4' energy: -19.804
flat angles C4'-P-C4' energy: -21.506
flat angles P-C4'-P energy: -13.213
tors. eta vs tors. theta energy: -25.215
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: 8
=====================================
Write number: 463
Temperature: 1.092857
Total energy: -318.906976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.906976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.119672 (E_RNA)
where:
Base-Base interactions energy: -228.561
where: short stacking energy: -97.885
Base-Backbone interact. energy: -0.650
local terms energy: -89.908674
where:
bonds (distance) C4'-P energy: -14.823
bonds (distance) P-C4' energy: -16.556
flat angles C4'-P-C4' energy: -21.936
flat angles P-C4'-P energy: -12.808
tors. eta vs tors. theta energy: -23.786
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 463
Temperature: 1.157143
Total energy: -279.800496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.800496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.027969 (E_RNA)
where:
Base-Base interactions energy: -202.975
where: short stacking energy: -76.439
Base-Backbone interact. energy: 0.007
local terms energy: -77.059824
where:
bonds (distance) C4'-P energy: -16.287
bonds (distance) P-C4' energy: -19.601
flat angles C4'-P-C4' energy: -16.558
flat angles P-C4'-P energy: -11.217
tors. eta vs tors. theta energy: -13.397
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 463
Temperature: 1.221429
Total energy: -288.367110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.367110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.390924 (E_RNA)
where:
Base-Base interactions energy: -199.364
where: short stacking energy: -76.912
Base-Backbone interact. energy: -2.005
local terms energy: -87.022484
where:
bonds (distance) C4'-P energy: -17.968
bonds (distance) P-C4' energy: -15.523
flat angles C4'-P-C4' energy: -20.370
flat angles P-C4'-P energy: -14.911
tors. eta vs tors. theta energy: -18.250
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: 5
=====================================
Write number: 463
Temperature: 1.285714
Total energy: -287.897531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.897531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.173124 (E_RNA)
where:
Base-Base interactions energy: -205.407
where: short stacking energy: -75.946
Base-Backbone interact. energy: -1.069
local terms energy: -81.696515
where:
bonds (distance) C4'-P energy: -21.532
bonds (distance) P-C4' energy: -16.568
flat angles C4'-P-C4' energy: -17.827
flat angles P-C4'-P energy: -9.209
tors. eta vs tors. theta energy: -16.559
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -261.962352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.962352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.404682 (E_RNA)
where:
Base-Base interactions energy: -191.587
where: short stacking energy: -76.742
Base-Backbone interact. energy: 5.602
local terms energy: -76.419475
where:
bonds (distance) C4'-P energy: -14.552
bonds (distance) P-C4' energy: -13.931
flat angles C4'-P-C4' energy: -16.730
flat angles P-C4'-P energy: -12.363
tors. eta vs tors. theta energy: -18.844
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: 2
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -335.949656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.949656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.016798 (E_RNA)
where:
Base-Base interactions energy: -242.749
where: short stacking energy: -91.880
Base-Backbone interact. energy: -0.028
local terms energy: -93.239642
where:
bonds (distance) C4'-P energy: -15.961
bonds (distance) P-C4' energy: -18.522
flat angles C4'-P-C4' energy: -20.885
flat angles P-C4'-P energy: -15.299
tors. eta vs tors. theta energy: -22.572
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: 464
Temperature: 0.964286
Total energy: -319.564005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.564005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.699886 (E_RNA)
where:
Base-Base interactions energy: -226.566
where: short stacking energy: -85.481
Base-Backbone interact. energy: -0.457
local terms energy: -92.676526
where:
bonds (distance) C4'-P energy: -21.238
bonds (distance) P-C4' energy: -18.918
flat angles C4'-P-C4' energy: -18.134
flat angles P-C4'-P energy: -13.936
tors. eta vs tors. theta energy: -20.450
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 464
Temperature: 1.028571
Total energy: -321.045695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.045695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.264186 (E_RNA)
where:
Base-Base interactions energy: -231.296
where: short stacking energy: -94.708
Base-Backbone interact. energy: -0.877
local terms energy: -89.091680
where:
bonds (distance) C4'-P energy: -19.107
bonds (distance) P-C4' energy: -16.113
flat angles C4'-P-C4' energy: -18.030
flat angles P-C4'-P energy: -13.712
tors. eta vs tors. theta energy: -22.130
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: 4, replica: 6
=====================================
Write number: 464
Temperature: 1.092857
Total energy: -325.406582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.406582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.449594 (E_RNA)
where:
Base-Base interactions energy: -237.181
where: short stacking energy: -92.318
Base-Backbone interact. energy: 0.221
local terms energy: -88.489541
where:
bonds (distance) C4'-P energy: -20.305
bonds (distance) P-C4' energy: -16.125
flat angles C4'-P-C4' energy: -15.235
flat angles P-C4'-P energy: -9.791
tors. eta vs tors. theta energy: -27.034
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: 464
Temperature: 1.157143
Total energy: -302.278401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.278401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.327549 (E_RNA)
where:
Base-Base interactions energy: -214.152
where: short stacking energy: -90.162
Base-Backbone interact. energy: -1.554
local terms energy: -86.621513
where:
bonds (distance) C4'-P energy: -14.906
bonds (distance) P-C4' energy: -20.924
flat angles C4'-P-C4' energy: -19.469
flat angles P-C4'-P energy: -8.520
tors. eta vs tors. theta energy: -22.801
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 464
Temperature: 1.221429
Total energy: -262.596143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.596143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.918348 (E_RNA)
where:
Base-Base interactions energy: -186.861
where: short stacking energy: -67.287
Base-Backbone interact. energy: 1.194
local terms energy: -77.251425
where:
bonds (distance) C4'-P energy: -16.424
bonds (distance) P-C4' energy: -20.601
flat angles C4'-P-C4' energy: -21.530
flat angles P-C4'-P energy: -9.723
tors. eta vs tors. theta energy: -8.973
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: 5
=====================================
Write number: 464
Temperature: 1.285714
Total energy: -300.112059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.112059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.274468 (E_RNA)
where:
Base-Base interactions energy: -221.775
where: short stacking energy: -88.380
Base-Backbone interact. energy: -0.438
local terms energy: -78.061302
where:
bonds (distance) C4'-P energy: -17.016
bonds (distance) P-C4' energy: -15.179
flat angles C4'-P-C4' energy: -19.270
flat angles P-C4'-P energy: -7.907
tors. eta vs tors. theta energy: -18.688
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: 8, replica: 7
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -259.691733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.691733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.884424 (E_RNA)
where:
Base-Base interactions energy: -182.947
where: short stacking energy: -74.050
Base-Backbone interact. energy: -0.420
local terms energy: -76.517045
where:
bonds (distance) C4'-P energy: -15.493
bonds (distance) P-C4' energy: -13.850
flat angles C4'-P-C4' energy: -18.084
flat angles P-C4'-P energy: -11.871
tors. eta vs tors. theta energy: -17.220
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: 465
Temperature: 0.900000
Total energy: -334.799781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.799781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.804195 (E_RNA)
where:
Base-Base interactions energy: -245.450
where: short stacking energy: -97.603
Base-Backbone interact. energy: 0.141
local terms energy: -89.495405
where:
bonds (distance) C4'-P energy: -14.227
bonds (distance) P-C4' energy: -15.816
flat angles C4'-P-C4' energy: -23.152
flat angles P-C4'-P energy: -12.307
tors. eta vs tors. theta energy: -23.993
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 465
Temperature: 0.964286
Total energy: -321.581397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.581397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.629656 (E_RNA)
where:
Base-Base interactions energy: -222.908
where: short stacking energy: -79.157
Base-Backbone interact. energy: -2.145
local terms energy: -96.577285
where:
bonds (distance) C4'-P energy: -22.952
bonds (distance) P-C4' energy: -18.151
flat angles C4'-P-C4' energy: -19.578
flat angles P-C4'-P energy: -15.652
tors. eta vs tors. theta energy: -20.244
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 465
Temperature: 1.028571
Total energy: -310.439316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.439316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.537347 (E_RNA)
where:
Base-Base interactions energy: -228.402
where: short stacking energy: -86.937
Base-Backbone interact. energy: -1.175
local terms energy: -80.960998
where:
bonds (distance) C4'-P energy: -10.151
bonds (distance) P-C4' energy: -19.626
flat angles C4'-P-C4' energy: -20.558
flat angles P-C4'-P energy: -6.816
tors. eta vs tors. theta energy: -23.811
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 465
Temperature: 1.092857
Total energy: -312.674811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.674811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.794044 (E_RNA)
where:
Base-Base interactions energy: -217.177
where: short stacking energy: -87.593
Base-Backbone interact. energy: -1.138
local terms energy: -94.479460
where:
bonds (distance) C4'-P energy: -16.645
bonds (distance) P-C4' energy: -21.060
flat angles C4'-P-C4' energy: -19.532
flat angles P-C4'-P energy: -12.105
tors. eta vs tors. theta energy: -25.137
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 465
Temperature: 1.157143
Total energy: -295.840757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.840757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.908967 (E_RNA)
where:
Base-Base interactions energy: -206.071
where: short stacking energy: -78.012
Base-Backbone interact. energy: -1.238
local terms energy: -88.600116
where:
bonds (distance) C4'-P energy: -11.927
bonds (distance) P-C4' energy: -21.672
flat angles C4'-P-C4' energy: -23.100
flat angles P-C4'-P energy: -12.061
tors. eta vs tors. theta energy: -19.840
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: 465
Temperature: 1.221429
Total energy: -314.287161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.287161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.330627 (E_RNA)
where:
Base-Base interactions energy: -238.108
where: short stacking energy: -92.897
Base-Backbone interact. energy: -0.527
local terms energy: -75.695334
where:
bonds (distance) C4'-P energy: -10.591
bonds (distance) P-C4' energy: -14.672
flat angles C4'-P-C4' energy: -22.046
flat angles P-C4'-P energy: -9.567
tors. eta vs tors. theta energy: -18.820
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: 4
=====================================
Write number: 465
Temperature: 1.285714
Total energy: -248.150324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.150324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.275278 (E_RNA)
where:
Base-Base interactions energy: -175.103
where: short stacking energy: -61.824
Base-Backbone interact. energy: 2.980
local terms energy: -76.152878
where:
bonds (distance) C4'-P energy: -21.752
bonds (distance) P-C4' energy: -12.231
flat angles C4'-P-C4' energy: -19.642
flat angles P-C4'-P energy: -12.287
tors. eta vs tors. theta energy: -10.241
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: 7
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -259.002366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.002366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.164501 (E_RNA)
where:
Base-Base interactions energy: -180.801
where: short stacking energy: -72.518
Base-Backbone interact. energy: -0.928
local terms energy: -77.435550
where:
bonds (distance) C4'-P energy: -16.611
bonds (distance) P-C4' energy: -15.458
flat angles C4'-P-C4' energy: -13.834
flat angles P-C4'-P energy: -12.085
tors. eta vs tors. theta energy: -19.448
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: 2
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -325.209527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.209527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.478780 (E_RNA)
where:
Base-Base interactions energy: -230.914
where: short stacking energy: -97.694
Base-Backbone interact. energy: -1.294
local terms energy: -93.270893
where:
bonds (distance) C4'-P energy: -18.624
bonds (distance) P-C4' energy: -22.043
flat angles C4'-P-C4' energy: -14.911
flat angles P-C4'-P energy: -14.311
tors. eta vs tors. theta energy: -23.382
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: 3
=====================================
Write number: 466
Temperature: 0.964286
Total energy: -319.819030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.819030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.840767 (E_RNA)
where:
Base-Base interactions energy: -219.533
where: short stacking energy: -84.341
Base-Backbone interact. energy: -0.535
local terms energy: -99.772986
where:
bonds (distance) C4'-P energy: -19.489
bonds (distance) P-C4' energy: -19.580
flat angles C4'-P-C4' energy: -21.743
flat angles P-C4'-P energy: -13.959
tors. eta vs tors. theta energy: -25.002
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 466
Temperature: 1.028571
Total energy: -323.747424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.747424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.938463 (E_RNA)
where:
Base-Base interactions energy: -234.178
where: short stacking energy: -97.394
Base-Backbone interact. energy: -0.591
local terms energy: -89.169657
where:
bonds (distance) C4'-P energy: -15.336
bonds (distance) P-C4' energy: -20.235
flat angles C4'-P-C4' energy: -22.829
flat angles P-C4'-P energy: -7.734
tors. eta vs tors. theta energy: -23.035
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 466
Temperature: 1.092857
Total energy: -312.502017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.502017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.614183 (E_RNA)
where:
Base-Base interactions energy: -218.678
where: short stacking energy: -85.533
Base-Backbone interact. energy: -0.282
local terms energy: -93.654165
where:
bonds (distance) C4'-P energy: -16.042
bonds (distance) P-C4' energy: -17.793
flat angles C4'-P-C4' energy: -22.949
flat angles P-C4'-P energy: -11.520
tors. eta vs tors. theta energy: -25.349
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: 5
=====================================
Write number: 466
Temperature: 1.157143
Total energy: -306.352902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.352902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.352902 (E_RNA)
where:
Base-Base interactions energy: -218.972
where: short stacking energy: -81.770
Base-Backbone interact. energy: 0.976
local terms energy: -88.356381
where:
bonds (distance) C4'-P energy: -18.992
bonds (distance) P-C4' energy: -18.408
flat angles C4'-P-C4' energy: -14.868
flat angles P-C4'-P energy: -13.670
tors. eta vs tors. theta energy: -22.419
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 466
Temperature: 1.221429
Total energy: -287.455116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.455116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.475551 (E_RNA)
where:
Base-Base interactions energy: -202.667
where: short stacking energy: -79.683
Base-Backbone interact. energy: -1.370
local terms energy: -83.437777
where:
bonds (distance) C4'-P energy: -20.969
bonds (distance) P-C4' energy: -14.066
flat angles C4'-P-C4' energy: -18.387
flat angles P-C4'-P energy: -15.021
tors. eta vs tors. theta energy: -14.995
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: 4
=====================================
Write number: 466
Temperature: 1.285714
Total energy: -264.434293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.434293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.498177 (E_RNA)
where:
Base-Base interactions energy: -192.744
where: short stacking energy: -72.148
Base-Backbone interact. energy: 1.780
local terms energy: -73.534681
where:
bonds (distance) C4'-P energy: -18.591
bonds (distance) P-C4' energy: -15.685
flat angles C4'-P-C4' energy: -16.645
flat angles P-C4'-P energy: -11.713
tors. eta vs tors. theta energy: -10.902
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -244.836417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.836417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.270499 (E_RNA)
where:
Base-Base interactions energy: -171.253
where: short stacking energy: -62.108
Base-Backbone interact. energy: 0.105
local terms energy: -79.122707
where:
bonds (distance) C4'-P energy: -12.519
bonds (distance) P-C4' energy: -19.774
flat angles C4'-P-C4' energy: -21.116
flat angles P-C4'-P energy: -12.050
tors. eta vs tors. theta energy: -13.663
Dist. restrs. and SS energy: 5.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -337.357294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.357294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.633029 (E_RNA)
where:
Base-Base interactions energy: -234.426
where: short stacking energy: -101.621
Base-Backbone interact. energy: 0.297
local terms energy: -103.504075
where:
bonds (distance) C4'-P energy: -18.990
bonds (distance) P-C4' energy: -23.348
flat angles C4'-P-C4' energy: -22.237
flat angles P-C4'-P energy: -17.576
tors. eta vs tors. theta energy: -21.353
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: 2, replica: 3
=====================================
Write number: 467
Temperature: 0.964286
Total energy: -322.761035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.761035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.998836 (E_RNA)
where:
Base-Base interactions energy: -226.063
where: short stacking energy: -88.272
Base-Backbone interact. energy: -0.163
local terms energy: -96.772972
where:
bonds (distance) C4'-P energy: -20.573
bonds (distance) P-C4' energy: -17.779
flat angles C4'-P-C4' energy: -21.791
flat angles P-C4'-P energy: -10.866
tors. eta vs tors. theta energy: -25.765
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: 467
Temperature: 1.028571
Total energy: -311.830025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.830025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.989223 (E_RNA)
where:
Base-Base interactions energy: -228.916
where: short stacking energy: -99.165
Base-Backbone interact. energy: -0.415
local terms energy: -82.658366
where:
bonds (distance) C4'-P energy: -12.590
bonds (distance) P-C4' energy: -12.852
flat angles C4'-P-C4' energy: -19.397
flat angles P-C4'-P energy: -15.010
tors. eta vs tors. theta energy: -22.809
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: 5
=====================================
Write number: 467
Temperature: 1.092857
Total energy: -305.632973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.632973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.858796 (E_RNA)
where:
Base-Base interactions energy: -211.935
where: short stacking energy: -88.031
Base-Backbone interact. energy: -0.210
local terms energy: -93.714122
where:
bonds (distance) C4'-P energy: -18.937
bonds (distance) P-C4' energy: -18.802
flat angles C4'-P-C4' energy: -17.174
flat angles P-C4'-P energy: -18.505
tors. eta vs tors. theta energy: -20.297
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 467
Temperature: 1.157143
Total energy: -298.545163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.545163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.591181 (E_RNA)
where:
Base-Base interactions energy: -225.133
where: short stacking energy: -91.356
Base-Backbone interact. energy: -0.432
local terms energy: -73.026214
where:
bonds (distance) C4'-P energy: -10.906
bonds (distance) P-C4' energy: -13.519
flat angles C4'-P-C4' energy: -16.404
flat angles P-C4'-P energy: -14.135
tors. eta vs tors. theta energy: -18.062
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: 1
=====================================
Write number: 467
Temperature: 1.221429
Total energy: -299.645786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.645786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.924451 (E_RNA)
where:
Base-Base interactions energy: -209.782
where: short stacking energy: -84.019
Base-Backbone interact. energy: -0.087
local terms energy: -90.055909
where:
bonds (distance) C4'-P energy: -17.063
bonds (distance) P-C4' energy: -19.308
flat angles C4'-P-C4' energy: -18.176
flat angles P-C4'-P energy: -13.709
tors. eta vs tors. theta energy: -21.799
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: 7, replica: 4
=====================================
Write number: 467
Temperature: 1.285714
Total energy: -248.997368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.997368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.110424 (E_RNA)
where:
Base-Base interactions energy: -190.382
where: short stacking energy: -74.724
Base-Backbone interact. energy: 1.797
local terms energy: -60.525601
where:
bonds (distance) C4'-P energy: -17.570
bonds (distance) P-C4' energy: -9.584
flat angles C4'-P-C4' energy: -7.087
flat angles P-C4'-P energy: -12.404
tors. eta vs tors. theta energy: -13.881
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: 8, replica: 7
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -254.938006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.938006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.185129 (E_RNA)
where:
Base-Base interactions energy: -182.134
where: short stacking energy: -68.938
Base-Backbone interact. energy: -0.090
local terms energy: -77.960987
where:
bonds (distance) C4'-P energy: -15.802
bonds (distance) P-C4' energy: -16.275
flat angles C4'-P-C4' energy: -21.020
flat angles P-C4'-P energy: -8.060
tors. eta vs tors. theta energy: -16.804
Dist. restrs. and SS energy: 5.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -333.536082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.536082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.586731 (E_RNA)
where:
Base-Base interactions energy: -231.895
where: short stacking energy: -99.603
Base-Backbone interact. energy: -0.813
local terms energy: -100.878297
where:
bonds (distance) C4'-P energy: -16.052
bonds (distance) P-C4' energy: -19.536
flat angles C4'-P-C4' energy: -24.016
flat angles P-C4'-P energy: -14.689
tors. eta vs tors. theta energy: -26.585
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: 468
Temperature: 0.964286
Total energy: -334.192707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.192707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.272172 (E_RNA)
where:
Base-Base interactions energy: -237.239
where: short stacking energy: -99.362
Base-Backbone interact. energy: -0.426
local terms energy: -96.606649
where:
bonds (distance) C4'-P energy: -19.695
bonds (distance) P-C4' energy: -18.125
flat angles C4'-P-C4' energy: -17.141
flat angles P-C4'-P energy: -14.350
tors. eta vs tors. theta energy: -27.296
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: 5
=====================================
Write number: 468
Temperature: 1.028571
Total energy: -323.734693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.734693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.746051 (E_RNA)
where:
Base-Base interactions energy: -239.037
where: short stacking energy: -92.166
Base-Backbone interact. energy: -0.209
local terms energy: -84.500605
where:
bonds (distance) C4'-P energy: -17.015
bonds (distance) P-C4' energy: -18.310
flat angles C4'-P-C4' energy: -15.284
flat angles P-C4'-P energy: -11.811
tors. eta vs tors. theta energy: -22.081
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 468
Temperature: 1.092857
Total energy: -310.978422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.978422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.402788 (E_RNA)
where:
Base-Base interactions energy: -223.975
where: short stacking energy: -91.042
Base-Backbone interact. energy: -0.647
local terms energy: -86.780189
where:
bonds (distance) C4'-P energy: -11.850
bonds (distance) P-C4' energy: -19.450
flat angles C4'-P-C4' energy: -20.892
flat angles P-C4'-P energy: -12.710
tors. eta vs tors. theta energy: -21.879
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: 5, replica: 1
=====================================
Write number: 468
Temperature: 1.157143
Total energy: -290.461242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.461242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.671473 (E_RNA)
where:
Base-Base interactions energy: -219.301
where: short stacking energy: -82.653
Base-Backbone interact. energy: 1.677
local terms energy: -73.048331
where:
bonds (distance) C4'-P energy: -12.221
bonds (distance) P-C4' energy: -19.430
flat angles C4'-P-C4' energy: -13.510
flat angles P-C4'-P energy: -9.974
tors. eta vs tors. theta energy: -17.912
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: 6
=====================================
Write number: 468
Temperature: 1.221429
Total energy: -296.240134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.240134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.240134 (E_RNA)
where:
Base-Base interactions energy: -223.594
where: short stacking energy: -86.368
Base-Backbone interact. energy: 0.763
local terms energy: -73.409899
where:
bonds (distance) C4'-P energy: -6.178
bonds (distance) P-C4' energy: -14.679
flat angles C4'-P-C4' energy: -18.585
flat angles P-C4'-P energy: -14.360
tors. eta vs tors. theta energy: -19.608
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 468
Temperature: 1.285714
Total energy: -261.360935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.360935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.708639 (E_RNA)
where:
Base-Base interactions energy: -198.456
where: short stacking energy: -72.873
Base-Backbone interact. energy: 0.243
local terms energy: -63.495237
where:
bonds (distance) C4'-P energy: -6.422
bonds (distance) P-C4' energy: -13.329
flat angles C4'-P-C4' energy: -17.077
flat angles P-C4'-P energy: -10.827
tors. eta vs tors. theta energy: -15.841
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: 8, replica: 7
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -231.054292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.054292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.721426 (E_RNA)
where:
Base-Base interactions energy: -163.675
where: short stacking energy: -57.476
Base-Backbone interact. energy: 0.818
local terms energy: -74.864696
where:
bonds (distance) C4'-P energy: -21.016
bonds (distance) P-C4' energy: -20.697
flat angles C4'-P-C4' energy: -12.665
flat angles P-C4'-P energy: -11.895
tors. eta vs tors. theta energy: -8.591
Dist. restrs. and SS energy: 6.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -336.195089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.195089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.208851 (E_RNA)
where:
Base-Base interactions energy: -231.463
where: short stacking energy: -93.547
Base-Backbone interact. energy: -0.563
local terms energy: -104.183178
where:
bonds (distance) C4'-P energy: -21.371
bonds (distance) P-C4' energy: -20.037
flat angles C4'-P-C4' energy: -22.956
flat angles P-C4'-P energy: -12.431
tors. eta vs tors. theta energy: -27.388
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: 5
=====================================
Write number: 469
Temperature: 0.964286
Total energy: -309.571774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.571774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.780160 (E_RNA)
where:
Base-Base interactions energy: -220.889
where: short stacking energy: -81.594
Base-Backbone interact. energy: -0.476
local terms energy: -88.416025
where:
bonds (distance) C4'-P energy: -15.452
bonds (distance) P-C4' energy: -21.683
flat angles C4'-P-C4' energy: -16.685
flat angles P-C4'-P energy: -13.917
tors. eta vs tors. theta energy: -20.679
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: 469
Temperature: 1.028571
Total energy: -327.901154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.901154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.964011 (E_RNA)
where:
Base-Base interactions energy: -234.823
where: short stacking energy: -87.279
Base-Backbone interact. energy: -1.438
local terms energy: -91.702622
where:
bonds (distance) C4'-P energy: -18.203
bonds (distance) P-C4' energy: -13.269
flat angles C4'-P-C4' energy: -20.362
flat angles P-C4'-P energy: -16.090
tors. eta vs tors. theta energy: -23.778
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 469
Temperature: 1.092857
Total energy: -295.251187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.251187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.360139 (E_RNA)
where:
Base-Base interactions energy: -209.431
where: short stacking energy: -73.414
Base-Backbone interact. energy: -0.335
local terms energy: -85.594302
where:
bonds (distance) C4'-P energy: -18.027
bonds (distance) P-C4' energy: -18.783
flat angles C4'-P-C4' energy: -19.778
flat angles P-C4'-P energy: -14.566
tors. eta vs tors. theta energy: -14.441
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: 469
Temperature: 1.157143
Total energy: -307.449642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.449642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.831781 (E_RNA)
where:
Base-Base interactions energy: -226.501
where: short stacking energy: -99.521
Base-Backbone interact. energy: -1.409
local terms energy: -79.921700
where:
bonds (distance) C4'-P energy: -15.432
bonds (distance) P-C4' energy: -15.754
flat angles C4'-P-C4' energy: -17.354
flat angles P-C4'-P energy: -8.672
tors. eta vs tors. theta energy: -22.710
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: 6, replica: 6
=====================================
Write number: 469
Temperature: 1.221429
Total energy: -295.102765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.102765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.246051 (E_RNA)
where:
Base-Base interactions energy: -215.958
where: short stacking energy: -82.638
Base-Backbone interact. energy: -0.981
local terms energy: -78.306339
where:
bonds (distance) C4'-P energy: -9.255
bonds (distance) P-C4' energy: -19.059
flat angles C4'-P-C4' energy: -19.218
flat angles P-C4'-P energy: -10.386
tors. eta vs tors. theta energy: -20.387
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 469
Temperature: 1.285714
Total energy: -260.380789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.380789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.444960 (E_RNA)
where:
Base-Base interactions energy: -186.280
where: short stacking energy: -64.409
Base-Backbone interact. energy: -0.394
local terms energy: -73.770312
where:
bonds (distance) C4'-P energy: -16.106
bonds (distance) P-C4' energy: -17.028
flat angles C4'-P-C4' energy: -14.458
flat angles P-C4'-P energy: -13.327
tors. eta vs tors. theta energy: -12.851
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -246.897441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.897441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.273133 (E_RNA)
where:
Base-Base interactions energy: -178.719
where: short stacking energy: -63.289
Base-Backbone interact. energy: -0.965
local terms energy: -67.588816
where:
bonds (distance) C4'-P energy: -10.736
bonds (distance) P-C4' energy: -17.916
flat angles C4'-P-C4' energy: -15.630
flat angles P-C4'-P energy: -10.578
tors. eta vs tors. theta energy: -12.730
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: 1, replica: 2
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -331.659796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.659796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.751947 (E_RNA)
where:
Base-Base interactions energy: -228.384
where: short stacking energy: -95.001
Base-Backbone interact. energy: -1.125
local terms energy: -102.243580
where:
bonds (distance) C4'-P energy: -20.965
bonds (distance) P-C4' energy: -21.957
flat angles C4'-P-C4' energy: -18.958
flat angles P-C4'-P energy: -13.636
tors. eta vs tors. theta energy: -26.727
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: 5
=====================================
Write number: 470
Temperature: 0.964286
Total energy: -327.900148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.900148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.986083 (E_RNA)
where:
Base-Base interactions energy: -234.672
where: short stacking energy: -88.678
Base-Backbone interact. energy: -1.333
local terms energy: -91.981607
where:
bonds (distance) C4'-P energy: -15.697
bonds (distance) P-C4' energy: -21.825
flat angles C4'-P-C4' energy: -18.936
flat angles P-C4'-P energy: -12.553
tors. eta vs tors. theta energy: -22.970
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: 3
=====================================
Write number: 470
Temperature: 1.028571
Total energy: -317.532573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.532573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.561615 (E_RNA)
where:
Base-Base interactions energy: -228.243
where: short stacking energy: -91.582
Base-Backbone interact. energy: -0.159
local terms energy: -89.159560
where:
bonds (distance) C4'-P energy: -15.384
bonds (distance) P-C4' energy: -22.961
flat angles C4'-P-C4' energy: -20.708
flat angles P-C4'-P energy: -10.478
tors. eta vs tors. theta energy: -19.629
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 470
Temperature: 1.092857
Total energy: -301.703944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.703944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.881494 (E_RNA)
where:
Base-Base interactions energy: -219.807
where: short stacking energy: -91.036
Base-Backbone interact. energy: -0.821
local terms energy: -81.253548
where:
bonds (distance) C4'-P energy: -12.921
bonds (distance) P-C4' energy: -22.067
flat angles C4'-P-C4' energy: -17.703
flat angles P-C4'-P energy: -9.593
tors. eta vs tors. theta energy: -18.969
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: 8
=====================================
Write number: 470
Temperature: 1.157143
Total energy: -304.186926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.186926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.186926 (E_RNA)
where:
Base-Base interactions energy: -220.182
where: short stacking energy: -87.211
Base-Backbone interact. energy: -0.656
local terms energy: -83.348986
where:
bonds (distance) C4'-P energy: -13.020
bonds (distance) P-C4' energy: -15.135
flat angles C4'-P-C4' energy: -19.355
flat angles P-C4'-P energy: -12.690
tors. eta vs tors. theta energy: -23.150
Dist. restrs. and SS energy: 0.000 (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: 470
Temperature: 1.221429
Total energy: -273.751178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.751178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.820458 (E_RNA)
where:
Base-Base interactions energy: -195.931
where: short stacking energy: -74.935
Base-Backbone interact. energy: -0.116
local terms energy: -77.774012
where:
bonds (distance) C4'-P energy: -18.871
bonds (distance) P-C4' energy: -15.579
flat angles C4'-P-C4' energy: -15.501
flat angles P-C4'-P energy: -14.091
tors. eta vs tors. theta energy: -13.731
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 470
Temperature: 1.285714
Total energy: -252.715266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.715266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.895653 (E_RNA)
where:
Base-Base interactions energy: -177.919
where: short stacking energy: -68.774
Base-Backbone interact. energy: 1.513
local terms energy: -76.489270
where:
bonds (distance) C4'-P energy: -13.806
bonds (distance) P-C4' energy: -19.583
flat angles C4'-P-C4' energy: -20.220
flat angles P-C4'-P energy: -13.295
tors. eta vs tors. theta energy: -9.585
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -224.302781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.302781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.482398 (E_RNA)
where:
Base-Base interactions energy: -163.945
where: short stacking energy: -64.853
Base-Backbone interact. energy: -0.908
local terms energy: -65.630121
where:
bonds (distance) C4'-P energy: -12.723
bonds (distance) P-C4' energy: -8.422
flat angles C4'-P-C4' energy: -16.796
flat angles P-C4'-P energy: -11.465
tors. eta vs tors. theta energy: -16.224
Dist. restrs. and SS energy: 6.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -342.782568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.782568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.806235 (E_RNA)
where:
Base-Base interactions energy: -237.535
where: short stacking energy: -98.710
Base-Backbone interact. energy: -0.494
local terms energy: -104.777203
where:
bonds (distance) C4'-P energy: -18.382
bonds (distance) P-C4' energy: -20.633
flat angles C4'-P-C4' energy: -21.992
flat angles P-C4'-P energy: -17.077
tors. eta vs tors. theta energy: -26.693
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 471
Temperature: 0.964286
Total energy: -331.197981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.197981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.200703 (E_RNA)
where:
Base-Base interactions energy: -232.837
where: short stacking energy: -93.277
Base-Backbone interact. energy: -0.591
local terms energy: -97.772591
where:
bonds (distance) C4'-P energy: -19.290
bonds (distance) P-C4' energy: -17.932
flat angles C4'-P-C4' energy: -21.801
flat angles P-C4'-P energy: -13.184
tors. eta vs tors. theta energy: -25.566
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: 3
=====================================
Write number: 471
Temperature: 1.028571
Total energy: -322.771910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.771910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.849025 (E_RNA)
where:
Base-Base interactions energy: -232.366
where: short stacking energy: -91.742
Base-Backbone interact. energy: -0.163
local terms energy: -90.319949
where:
bonds (distance) C4'-P energy: -18.217
bonds (distance) P-C4' energy: -18.945
flat angles C4'-P-C4' energy: -21.295
flat angles P-C4'-P energy: -12.701
tors. eta vs tors. theta energy: -19.162
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: 8
=====================================
Write number: 471
Temperature: 1.092857
Total energy: -293.691376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.691376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.971693 (E_RNA)
where:
Base-Base interactions energy: -212.825
where: short stacking energy: -86.604
Base-Backbone interact. energy: 0.793
local terms energy: -81.940248
where:
bonds (distance) C4'-P energy: -13.019
bonds (distance) P-C4' energy: -22.094
flat angles C4'-P-C4' energy: -12.240
flat angles P-C4'-P energy: -12.183
tors. eta vs tors. theta energy: -22.404
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: 5, replica: 1
=====================================
Write number: 471
Temperature: 1.157143
Total energy: -289.192352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.192352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.477191 (E_RNA)
where:
Base-Base interactions energy: -213.372
where: short stacking energy: -80.073
Base-Backbone interact. energy: -1.173
local terms energy: -74.932222
where:
bonds (distance) C4'-P energy: -11.194
bonds (distance) P-C4' energy: -17.476
flat angles C4'-P-C4' energy: -17.388
flat angles P-C4'-P energy: -12.937
tors. eta vs tors. theta energy: -15.938
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: 4
=====================================
Write number: 471
Temperature: 1.221429
Total energy: -269.239879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.239879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.244243 (E_RNA)
where:
Base-Base interactions energy: -185.288
where: short stacking energy: -63.429
Base-Backbone interact. energy: -0.654
local terms energy: -83.302582
where:
bonds (distance) C4'-P energy: -14.492
bonds (distance) P-C4' energy: -21.379
flat angles C4'-P-C4' energy: -20.068
flat angles P-C4'-P energy: -12.918
tors. eta vs tors. theta energy: -14.446
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: 471
Temperature: 1.285714
Total energy: -258.779088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.779088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.023218 (E_RNA)
where:
Base-Base interactions energy: -183.031
where: short stacking energy: -68.882
Base-Backbone interact. energy: -0.417
local terms energy: -75.575578
where:
bonds (distance) C4'-P energy: -17.172
bonds (distance) P-C4' energy: -16.886
flat angles C4'-P-C4' energy: -16.300
flat angles P-C4'-P energy: -10.445
tors. eta vs tors. theta energy: -14.772
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -231.759951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.759951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.210931 (E_RNA)
where:
Base-Base interactions energy: -165.422
where: short stacking energy: -56.195
Base-Backbone interact. energy: -1.520
local terms energy: -67.268207
where:
bonds (distance) C4'-P energy: -10.254
bonds (distance) P-C4' energy: -20.748
flat angles C4'-P-C4' energy: -10.464
flat angles P-C4'-P energy: -11.726
tors. eta vs tors. theta energy: -14.077
Dist. restrs. and SS energy: 2.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -332.034392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.034392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.571394 (E_RNA)
where:
Base-Base interactions energy: -234.442
where: short stacking energy: -96.665
Base-Backbone interact. energy: 1.364
local terms energy: -99.493803
where:
bonds (distance) C4'-P energy: -20.884
bonds (distance) P-C4' energy: -20.993
flat angles C4'-P-C4' energy: -21.895
flat angles P-C4'-P energy: -14.117
tors. eta vs tors. theta energy: -21.604
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 472
Temperature: 0.964286
Total energy: -327.075997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.075997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.116499 (E_RNA)
where:
Base-Base interactions energy: -230.035
where: short stacking energy: -89.037
Base-Backbone interact. energy: -0.937
local terms energy: -96.143818
where:
bonds (distance) C4'-P energy: -17.340
bonds (distance) P-C4' energy: -19.872
flat angles C4'-P-C4' energy: -19.417
flat angles P-C4'-P energy: -13.941
tors. eta vs tors. theta energy: -25.573
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: 472
Temperature: 1.028571
Total energy: -312.460461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.460461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.460461 (E_RNA)
where:
Base-Base interactions energy: -228.026
where: short stacking energy: -92.907
Base-Backbone interact. energy: -0.450
local terms energy: -83.984376
where:
bonds (distance) C4'-P energy: -17.543
bonds (distance) P-C4' energy: -12.326
flat angles C4'-P-C4' energy: -19.106
flat angles P-C4'-P energy: -11.285
tors. eta vs tors. theta energy: -23.725
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 472
Temperature: 1.092857
Total energy: -297.877871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.877871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.949777 (E_RNA)
where:
Base-Base interactions energy: -216.752
where: short stacking energy: -82.173
Base-Backbone interact. energy: -0.877
local terms energy: -80.321086
where:
bonds (distance) C4'-P energy: -13.769
bonds (distance) P-C4' energy: -19.291
flat angles C4'-P-C4' energy: -14.600
flat angles P-C4'-P energy: -10.937
tors. eta vs tors. theta energy: -21.724
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: 472
Temperature: 1.157143
Total energy: -286.704493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.704493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.444617 (E_RNA)
where:
Base-Base interactions energy: -201.709
where: short stacking energy: -88.043
Base-Backbone interact. energy: -0.505
local terms energy: -85.230097
where:
bonds (distance) C4'-P energy: -12.794
bonds (distance) P-C4' energy: -20.982
flat angles C4'-P-C4' energy: -20.512
flat angles P-C4'-P energy: -13.194
tors. eta vs tors. theta energy: -17.748
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: 6, replica: 4
=====================================
Write number: 472
Temperature: 1.221429
Total energy: -278.065471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.065471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.214064 (E_RNA)
where:
Base-Base interactions energy: -197.342
where: short stacking energy: -71.826
Base-Backbone interact. energy: -0.545
local terms energy: -80.327790
where:
bonds (distance) C4'-P energy: -19.073
bonds (distance) P-C4' energy: -17.815
flat angles C4'-P-C4' energy: -20.730
flat angles P-C4'-P energy: -8.299
tors. eta vs tors. theta energy: -14.411
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: 7
=====================================
Write number: 472
Temperature: 1.285714
Total energy: -265.238197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.238197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.697155 (E_RNA)
where:
Base-Base interactions energy: -188.241
where: short stacking energy: -71.879
Base-Backbone interact. energy: -0.666
local terms energy: -76.790556
where:
bonds (distance) C4'-P energy: -16.274
bonds (distance) P-C4' energy: -17.679
flat angles C4'-P-C4' energy: -17.658
flat angles P-C4'-P energy: -10.470
tors. eta vs tors. theta energy: -14.710
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -281.032183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.032183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.080529 (E_RNA)
where:
Base-Base interactions energy: -204.475
where: short stacking energy: -78.301
Base-Backbone interact. energy: -0.429
local terms energy: -76.176434
where:
bonds (distance) C4'-P energy: -7.478
bonds (distance) P-C4' energy: -17.492
flat angles C4'-P-C4' energy: -19.242
flat angles P-C4'-P energy: -11.844
tors. eta vs tors. theta energy: -20.119
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: 1, replica: 5
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -333.449262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.449262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.621405 (E_RNA)
where:
Base-Base interactions energy: -240.404
where: short stacking energy: -92.308
Base-Backbone interact. energy: -0.898
local terms energy: -92.319299
where:
bonds (distance) C4'-P energy: -18.759
bonds (distance) P-C4' energy: -15.053
flat angles C4'-P-C4' energy: -20.324
flat angles P-C4'-P energy: -14.753
tors. eta vs tors. theta energy: -23.431
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: 473
Temperature: 0.964286
Total energy: -323.035323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.035323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.121374 (E_RNA)
where:
Base-Base interactions energy: -225.030
where: short stacking energy: -89.463
Base-Backbone interact. energy: -0.392
local terms energy: -97.699714
where:
bonds (distance) C4'-P energy: -20.264
bonds (distance) P-C4' energy: -17.157
flat angles C4'-P-C4' energy: -21.468
flat angles P-C4'-P energy: -13.198
tors. eta vs tors. theta energy: -25.613
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: 3
=====================================
Write number: 473
Temperature: 1.028571
Total energy: -324.322126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.322126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.407429 (E_RNA)
where:
Base-Base interactions energy: -236.912
where: short stacking energy: -86.192
Base-Backbone interact. energy: -0.289
local terms energy: -87.207115
where:
bonds (distance) C4'-P energy: -19.198
bonds (distance) P-C4' energy: -16.850
flat angles C4'-P-C4' energy: -15.502
flat angles P-C4'-P energy: -11.593
tors. eta vs tors. theta energy: -24.063
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 473
Temperature: 1.092857
Total energy: -291.977658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.977658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.117361 (E_RNA)
where:
Base-Base interactions energy: -200.086
where: short stacking energy: -85.993
Base-Backbone interact. energy: -0.368
local terms energy: -91.662622
where:
bonds (distance) C4'-P energy: -18.030
bonds (distance) P-C4' energy: -18.250
flat angles C4'-P-C4' energy: -21.383
flat angles P-C4'-P energy: -13.602
tors. eta vs tors. theta energy: -20.398
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 473
Temperature: 1.157143
Total energy: -291.963134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.963134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.049423 (E_RNA)
where:
Base-Base interactions energy: -207.798
where: short stacking energy: -76.420
Base-Backbone interact. energy: -0.328
local terms energy: -83.924083
where:
bonds (distance) C4'-P energy: -15.527
bonds (distance) P-C4' energy: -19.983
flat angles C4'-P-C4' energy: -17.523
flat angles P-C4'-P energy: -12.424
tors. eta vs tors. theta energy: -18.467
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 473
Temperature: 1.221429
Total energy: -270.023259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.023259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.516386 (E_RNA)
where:
Base-Base interactions energy: -193.974
where: short stacking energy: -73.557
Base-Backbone interact. energy: 0.118
local terms energy: -76.660539
where:
bonds (distance) C4'-P energy: -14.434
bonds (distance) P-C4' energy: -15.315
flat angles C4'-P-C4' energy: -16.174
flat angles P-C4'-P energy: -11.535
tors. eta vs tors. theta energy: -19.202
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 473
Temperature: 1.285714
Total energy: -255.586461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.586461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.108122 (E_RNA)
where:
Base-Base interactions energy: -183.685
where: short stacking energy: -67.977
Base-Backbone interact. energy: -0.723
local terms energy: -75.700472
where:
bonds (distance) C4'-P energy: -15.112
bonds (distance) P-C4' energy: -21.027
flat angles C4'-P-C4' energy: -17.911
flat angles P-C4'-P energy: -10.250
tors. eta vs tors. theta energy: -11.401
Dist. restrs. and SS energy: 4.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -261.603482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.603482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.338285 (E_RNA)
where:
Base-Base interactions energy: -191.963
where: short stacking energy: -75.720
Base-Backbone interact. energy: -0.550
local terms energy: -69.825571
where:
bonds (distance) C4'-P energy: -14.292
bonds (distance) P-C4' energy: -15.313
flat angles C4'-P-C4' energy: -15.317
flat angles P-C4'-P energy: -13.246
tors. eta vs tors. theta energy: -11.657
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -337.438135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.438135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.520363 (E_RNA)
where:
Base-Base interactions energy: -234.462
where: short stacking energy: -91.928
Base-Backbone interact. energy: -0.619
local terms energy: -102.439919
where:
bonds (distance) C4'-P energy: -18.552
bonds (distance) P-C4' energy: -18.940
flat angles C4'-P-C4' energy: -24.143
flat angles P-C4'-P energy: -16.855
tors. eta vs tors. theta energy: -23.950
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 474
Temperature: 0.964286
Total energy: -337.133525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.133525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.285438 (E_RNA)
where:
Base-Base interactions energy: -245.367
where: short stacking energy: -98.078
Base-Backbone interact. energy: -0.787
local terms energy: -91.131643
where:
bonds (distance) C4'-P energy: -15.562
bonds (distance) P-C4' energy: -19.992
flat angles C4'-P-C4' energy: -18.508
flat angles P-C4'-P energy: -13.622
tors. eta vs tors. theta energy: -23.447
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 474
Temperature: 1.028571
Total energy: -318.577347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.577347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.614676 (E_RNA)
where:
Base-Base interactions energy: -234.185
where: short stacking energy: -97.025
Base-Backbone interact. energy: 0.091
local terms energy: -84.521066
where:
bonds (distance) C4'-P energy: -8.480
bonds (distance) P-C4' energy: -20.737
flat angles C4'-P-C4' energy: -18.338
flat angles P-C4'-P energy: -14.253
tors. eta vs tors. theta energy: -22.713
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: 1
=====================================
Write number: 474
Temperature: 1.092857
Total energy: -303.928050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.928050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.961159 (E_RNA)
where:
Base-Base interactions energy: -220.394
where: short stacking energy: -79.506
Base-Backbone interact. energy: -0.275
local terms energy: -83.292836
where:
bonds (distance) C4'-P energy: -15.734
bonds (distance) P-C4' energy: -16.318
flat angles C4'-P-C4' energy: -15.515
flat angles P-C4'-P energy: -13.567
tors. eta vs tors. theta energy: -22.160
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: 474
Temperature: 1.157143
Total energy: -274.417088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.417088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.722996 (E_RNA)
where:
Base-Base interactions energy: -192.198
where: short stacking energy: -82.851
Base-Backbone interact. energy: 1.538
local terms energy: -84.063244
where:
bonds (distance) C4'-P energy: -17.157
bonds (distance) P-C4' energy: -19.865
flat angles C4'-P-C4' energy: -18.082
flat angles P-C4'-P energy: -10.790
tors. eta vs tors. theta energy: -18.170
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: 8
=====================================
Write number: 474
Temperature: 1.221429
Total energy: -267.465453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.465453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.624756 (E_RNA)
where:
Base-Base interactions energy: -190.483
where: short stacking energy: -70.217
Base-Backbone interact. energy: -0.123
local terms energy: -77.018335
where:
bonds (distance) C4'-P energy: -13.159
bonds (distance) P-C4' energy: -16.743
flat angles C4'-P-C4' energy: -18.070
flat angles P-C4'-P energy: -10.749
tors. eta vs tors. theta energy: -18.297
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 474
Temperature: 1.285714
Total energy: -275.017894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.017894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.168449 (E_RNA)
where:
Base-Base interactions energy: -202.039
where: short stacking energy: -78.328
Base-Backbone interact. energy: -0.183
local terms energy: -72.946247
where:
bonds (distance) C4'-P energy: -16.867
bonds (distance) P-C4' energy: -15.437
flat angles C4'-P-C4' energy: -12.000
flat angles P-C4'-P energy: -11.324
tors. eta vs tors. theta energy: -17.319
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: 7
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -266.312848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.312848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.589364 (E_RNA)
where:
Base-Base interactions energy: -194.185
where: short stacking energy: -71.961
Base-Backbone interact. energy: 1.621
local terms energy: -74.024979
where:
bonds (distance) C4'-P energy: -15.853
bonds (distance) P-C4' energy: -22.544
flat angles C4'-P-C4' energy: -10.392
flat angles P-C4'-P energy: -11.892
tors. eta vs tors. theta energy: -13.344
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: 1, replica: 2
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -333.473453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.473453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.554926 (E_RNA)
where:
Base-Base interactions energy: -236.463
where: short stacking energy: -91.836
Base-Backbone interact. energy: 0.394
local terms energy: -97.485821
where:
bonds (distance) C4'-P energy: -15.352
bonds (distance) P-C4' energy: -18.416
flat angles C4'-P-C4' energy: -22.900
flat angles P-C4'-P energy: -17.042
tors. eta vs tors. theta energy: -23.776
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: 475
Temperature: 0.964286
Total energy: -322.204440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.204440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.285442 (E_RNA)
where:
Base-Base interactions energy: -223.188
where: short stacking energy: -85.562
Base-Backbone interact. energy: -0.812
local terms energy: -98.285082
where:
bonds (distance) C4'-P energy: -18.390
bonds (distance) P-C4' energy: -22.644
flat angles C4'-P-C4' energy: -17.231
flat angles P-C4'-P energy: -15.939
tors. eta vs tors. theta energy: -24.081
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: 5
=====================================
Write number: 475
Temperature: 1.028571
Total energy: -330.066051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.066051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.180376 (E_RNA)
where:
Base-Base interactions energy: -242.656
where: short stacking energy: -93.784
Base-Backbone interact. energy: -0.546
local terms energy: -86.978043
where:
bonds (distance) C4'-P energy: -15.769
bonds (distance) P-C4' energy: -18.941
flat angles C4'-P-C4' energy: -19.669
flat angles P-C4'-P energy: -10.083
tors. eta vs tors. theta energy: -22.516
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 475
Temperature: 1.092857
Total energy: -307.151184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.151184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.176901 (E_RNA)
where:
Base-Base interactions energy: -223.891
where: short stacking energy: -86.670
Base-Backbone interact. energy: 0.741
local terms energy: -84.026126
where:
bonds (distance) C4'-P energy: -16.437
bonds (distance) P-C4' energy: -23.222
flat angles C4'-P-C4' energy: -9.173
flat angles P-C4'-P energy: -12.281
tors. eta vs tors. theta energy: -22.913
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 475
Temperature: 1.157143
Total energy: -259.935368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.935368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.961892 (E_RNA)
where:
Base-Base interactions energy: -181.649
where: short stacking energy: -70.296
Base-Backbone interact. energy: 0.131
local terms energy: -78.444132
where:
bonds (distance) C4'-P energy: -18.026
bonds (distance) P-C4' energy: -21.796
flat angles C4'-P-C4' energy: -16.588
flat angles P-C4'-P energy: -8.509
tors. eta vs tors. theta energy: -13.525
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 475
Temperature: 1.221429
Total energy: -290.689350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.689350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.886654 (E_RNA)
where:
Base-Base interactions energy: -207.656
where: short stacking energy: -79.834
Base-Backbone interact. energy: -0.715
local terms energy: -82.515844
where:
bonds (distance) C4'-P energy: -12.065
bonds (distance) P-C4' energy: -17.836
flat angles C4'-P-C4' energy: -19.006
flat angles P-C4'-P energy: -11.923
tors. eta vs tors. theta energy: -21.686
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: 8
=====================================
Write number: 475
Temperature: 1.285714
Total energy: -267.738891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.738891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.962195 (E_RNA)
where:
Base-Base interactions energy: -193.771
where: short stacking energy: -67.217
Base-Backbone interact. energy: -0.701
local terms energy: -73.490525
where:
bonds (distance) C4'-P energy: -14.408
bonds (distance) P-C4' energy: -14.618
flat angles C4'-P-C4' energy: -17.837
flat angles P-C4'-P energy: -12.793
tors. eta vs tors. theta energy: -13.835
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -246.832225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.832225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.851602 (E_RNA)
where:
Base-Base interactions energy: -184.012
where: short stacking energy: -68.204
Base-Backbone interact. energy: 3.974
local terms energy: -66.813540
where:
bonds (distance) C4'-P energy: -12.016
bonds (distance) P-C4' energy: -17.448
flat angles C4'-P-C4' energy: -17.343
flat angles P-C4'-P energy: -7.081
tors. eta vs tors. theta energy: -12.924
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -328.217819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.217819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.347893 (E_RNA)
where:
Base-Base interactions energy: -231.857
where: short stacking energy: -86.736
Base-Backbone interact. energy: -1.135
local terms energy: -95.355879
where:
bonds (distance) C4'-P energy: -21.156
bonds (distance) P-C4' energy: -19.544
flat angles C4'-P-C4' energy: -20.836
flat angles P-C4'-P energy: -12.612
tors. eta vs tors. theta energy: -21.207
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: 3
=====================================
Write number: 476
Temperature: 0.964286
Total energy: -327.259422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.259422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.405420 (E_RNA)
where:
Base-Base interactions energy: -228.430
where: short stacking energy: -96.465
Base-Backbone interact. energy: 0.526
local terms energy: -99.501400
where:
bonds (distance) C4'-P energy: -20.378
bonds (distance) P-C4' energy: -20.036
flat angles C4'-P-C4' energy: -20.983
flat angles P-C4'-P energy: -13.227
tors. eta vs tors. theta energy: -24.877
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 476
Temperature: 1.028571
Total energy: -339.490304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.490304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.519636 (E_RNA)
where:
Base-Base interactions energy: -249.820
where: short stacking energy: -97.674
Base-Backbone interact. energy: 0.045
local terms energy: -89.744273
where:
bonds (distance) C4'-P energy: -15.398
bonds (distance) P-C4' energy: -17.707
flat angles C4'-P-C4' energy: -19.846
flat angles P-C4'-P energy: -14.067
tors. eta vs tors. theta energy: -22.726
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 476
Temperature: 1.092857
Total energy: -317.046191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.046191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.443635 (E_RNA)
where:
Base-Base interactions energy: -228.249
where: short stacking energy: -90.985
Base-Backbone interact. energy: -0.200
local terms energy: -88.994685
where:
bonds (distance) C4'-P energy: -15.841
bonds (distance) P-C4' energy: -18.153
flat angles C4'-P-C4' energy: -20.231
flat angles P-C4'-P energy: -15.398
tors. eta vs tors. theta energy: -19.372
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: 6
=====================================
Write number: 476
Temperature: 1.157143
Total energy: -293.257243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.257243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.257243 (E_RNA)
where:
Base-Base interactions energy: -202.089
where: short stacking energy: -79.201
Base-Backbone interact. energy: -0.647
local terms energy: -90.521093
where:
bonds (distance) C4'-P energy: -19.194
bonds (distance) P-C4' energy: -19.692
flat angles C4'-P-C4' energy: -19.922
flat angles P-C4'-P energy: -12.376
tors. eta vs tors. theta energy: -19.338
Dist. restrs. and SS energy: -0.000 (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: 476
Temperature: 1.221429
Total energy: -279.995010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.995010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.075235 (E_RNA)
where:
Base-Base interactions energy: -200.868
where: short stacking energy: -79.978
Base-Backbone interact. energy: -0.038
local terms energy: -79.169727
where:
bonds (distance) C4'-P energy: -20.250
bonds (distance) P-C4' energy: -15.902
flat angles C4'-P-C4' energy: -16.015
flat angles P-C4'-P energy: -13.109
tors. eta vs tors. theta energy: -13.894
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: 7
=====================================
Write number: 476
Temperature: 1.285714
Total energy: -272.338198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.338198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.815771 (E_RNA)
where:
Base-Base interactions energy: -190.593
where: short stacking energy: -73.782
Base-Backbone interact. energy: 0.880
local terms energy: -83.102945
where:
bonds (distance) C4'-P energy: -13.991
bonds (distance) P-C4' energy: -15.701
flat angles C4'-P-C4' energy: -20.446
flat angles P-C4'-P energy: -15.918
tors. eta vs tors. theta energy: -17.046
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -262.454866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.454866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.546525 (E_RNA)
where:
Base-Base interactions energy: -193.701
where: short stacking energy: -70.400
Base-Backbone interact. energy: -0.493
local terms energy: -68.352139
where:
bonds (distance) C4'-P energy: -11.701
bonds (distance) P-C4' energy: -13.560
flat angles C4'-P-C4' energy: -19.081
flat angles P-C4'-P energy: -8.615
tors. eta vs tors. theta energy: -15.394
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -330.713666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.713666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.928353 (E_RNA)
where:
Base-Base interactions energy: -226.094
where: short stacking energy: -87.825
Base-Backbone interact. energy: -0.862
local terms energy: -103.971783
where:
bonds (distance) C4'-P energy: -21.248
bonds (distance) P-C4' energy: -19.998
flat angles C4'-P-C4' energy: -23.639
flat angles P-C4'-P energy: -15.150
tors. eta vs tors. theta energy: -23.937
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: 5
=====================================
Write number: 477
Temperature: 0.964286
Total energy: -340.940209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.940209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.064189 (E_RNA)
where:
Base-Base interactions energy: -247.768
where: short stacking energy: -91.069
Base-Backbone interact. energy: -0.301
local terms energy: -92.994783
where:
bonds (distance) C4'-P energy: -17.095
bonds (distance) P-C4' energy: -18.854
flat angles C4'-P-C4' energy: -19.952
flat angles P-C4'-P energy: -13.210
tors. eta vs tors. theta energy: -23.883
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: 477
Temperature: 1.028571
Total energy: -309.846513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.846513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.870014 (E_RNA)
where:
Base-Base interactions energy: -222.911
where: short stacking energy: -80.393
Base-Backbone interact. energy: -1.016
local terms energy: -85.943444
where:
bonds (distance) C4'-P energy: -11.581
bonds (distance) P-C4' energy: -22.656
flat angles C4'-P-C4' energy: -23.631
flat angles P-C4'-P energy: -12.206
tors. eta vs tors. theta energy: -15.869
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: 6
=====================================
Write number: 477
Temperature: 1.092857
Total energy: -303.644074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.644074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.725456 (E_RNA)
where:
Base-Base interactions energy: -215.510
where: short stacking energy: -80.564
Base-Backbone interact. energy: -0.848
local terms energy: -87.367518
where:
bonds (distance) C4'-P energy: -19.650
bonds (distance) P-C4' energy: -13.121
flat angles C4'-P-C4' energy: -16.955
flat angles P-C4'-P energy: -15.094
tors. eta vs tors. theta energy: -22.549
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: 477
Temperature: 1.157143
Total energy: -301.507456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.507456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.615096 (E_RNA)
where:
Base-Base interactions energy: -224.209
where: short stacking energy: -85.243
Base-Backbone interact. energy: -0.492
local terms energy: -76.913924
where:
bonds (distance) C4'-P energy: -13.784
bonds (distance) P-C4' energy: -18.597
flat angles C4'-P-C4' energy: -14.803
flat angles P-C4'-P energy: -8.337
tors. eta vs tors. theta energy: -21.393
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 477
Temperature: 1.221429
Total energy: -276.495502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.495502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.754957 (E_RNA)
where:
Base-Base interactions energy: -196.713
where: short stacking energy: -78.863
Base-Backbone interact. energy: 0.041
local terms energy: -80.082952
where:
bonds (distance) C4'-P energy: -19.133
bonds (distance) P-C4' energy: -15.365
flat angles C4'-P-C4' energy: -18.159
flat angles P-C4'-P energy: -7.896
tors. eta vs tors. theta energy: -19.531
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: 4
=====================================
Write number: 477
Temperature: 1.285714
Total energy: -257.552021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.552021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.713510 (E_RNA)
where:
Base-Base interactions energy: -182.773
where: short stacking energy: -71.332
Base-Backbone interact. energy: 0.322
local terms energy: -75.262194
where:
bonds (distance) C4'-P energy: -18.868
bonds (distance) P-C4' energy: -20.686
flat angles C4'-P-C4' energy: -14.875
flat angles P-C4'-P energy: -7.811
tors. eta vs tors. theta energy: -13.022
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -234.508330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.508330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.698250 (E_RNA)
where:
Base-Base interactions energy: -164.717
where: short stacking energy: -57.630
Base-Backbone interact. energy: -0.107
local terms energy: -69.874888
where:
bonds (distance) C4'-P energy: -13.469
bonds (distance) P-C4' energy: -16.510
flat angles C4'-P-C4' energy: -17.651
flat angles P-C4'-P energy: -10.341
tors. eta vs tors. theta energy: -11.904
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: 5
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -342.332748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.332748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.368362 (E_RNA)
where:
Base-Base interactions energy: -256.952
where: short stacking energy: -100.876
Base-Backbone interact. energy: 2.426
local terms energy: -87.842393
where:
bonds (distance) C4'-P energy: -19.723
bonds (distance) P-C4' energy: -19.360
flat angles C4'-P-C4' energy: -18.758
flat angles P-C4'-P energy: -9.504
tors. eta vs tors. theta energy: -20.498
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 478
Temperature: 0.964286
Total energy: -319.422531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.422531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.588131 (E_RNA)
where:
Base-Base interactions energy: -229.335
where: short stacking energy: -98.016
Base-Backbone interact. energy: 0.057
local terms energy: -90.310674
where:
bonds (distance) C4'-P energy: -15.973
bonds (distance) P-C4' energy: -19.757
flat angles C4'-P-C4' energy: -18.191
flat angles P-C4'-P energy: -12.419
tors. eta vs tors. theta energy: -23.970
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 478
Temperature: 1.028571
Total energy: -304.565668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.565668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.851555 (E_RNA)
where:
Base-Base interactions energy: -219.226
where: short stacking energy: -79.939
Base-Backbone interact. energy: -0.806
local terms energy: -84.819708
where:
bonds (distance) C4'-P energy: -13.962
bonds (distance) P-C4' energy: -17.934
flat angles C4'-P-C4' energy: -15.293
flat angles P-C4'-P energy: -12.806
tors. eta vs tors. theta energy: -24.824
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 478
Temperature: 1.092857
Total energy: -306.167969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.167969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.360757 (E_RNA)
where:
Base-Base interactions energy: -215.623
where: short stacking energy: -78.757
Base-Backbone interact. energy: -0.409
local terms energy: -90.329242
where:
bonds (distance) C4'-P energy: -15.128
bonds (distance) P-C4' energy: -20.492
flat angles C4'-P-C4' energy: -17.712
flat angles P-C4'-P energy: -12.635
tors. eta vs tors. theta energy: -24.363
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 478
Temperature: 1.157143
Total energy: -272.676154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.676154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.841868 (E_RNA)
where:
Base-Base interactions energy: -197.800
where: short stacking energy: -78.114
Base-Backbone interact. energy: 2.063
local terms energy: -77.104338
where:
bonds (distance) C4'-P energy: -11.365
bonds (distance) P-C4' energy: -20.474
flat angles C4'-P-C4' energy: -20.534
flat angles P-C4'-P energy: -11.819
tors. eta vs tors. theta energy: -12.913
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 478
Temperature: 1.221429
Total energy: -291.322531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.322531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.658318 (E_RNA)
where:
Base-Base interactions energy: -215.990
where: short stacking energy: -82.177
Base-Backbone interact. energy: -0.837
local terms energy: -74.831001
where:
bonds (distance) C4'-P energy: -17.157
bonds (distance) P-C4' energy: -10.708
flat angles C4'-P-C4' energy: -19.157
flat angles P-C4'-P energy: -10.198
tors. eta vs tors. theta energy: -17.611
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 478
Temperature: 1.285714
Total energy: -277.965960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.965960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.102734 (E_RNA)
where:
Base-Base interactions energy: -207.148
where: short stacking energy: -72.781
Base-Backbone interact. energy: -0.298
local terms energy: -70.656653
where:
bonds (distance) C4'-P energy: -6.811
bonds (distance) P-C4' energy: -20.739
flat angles C4'-P-C4' energy: -19.782
flat angles P-C4'-P energy: -8.821
tors. eta vs tors. theta energy: -14.503
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -245.383681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.383681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.663918 (E_RNA)
where:
Base-Base interactions energy: -174.223
where: short stacking energy: -60.519
Base-Backbone interact. energy: -0.313
local terms energy: -71.128605
where:
bonds (distance) C4'-P energy: -16.203
bonds (distance) P-C4' energy: -14.286
flat angles C4'-P-C4' energy: -23.086
flat angles P-C4'-P energy: -5.415
tors. eta vs tors. theta energy: -12.139
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: 5
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -349.563421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.563421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.580621 (E_RNA)
where:
Base-Base interactions energy: -254.214
where: short stacking energy: -98.864
Base-Backbone interact. energy: -1.046
local terms energy: -94.320629
where:
bonds (distance) C4'-P energy: -19.062
bonds (distance) P-C4' energy: -16.839
flat angles C4'-P-C4' energy: -20.911
flat angles P-C4'-P energy: -14.723
tors. eta vs tors. theta energy: -22.785
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 479
Temperature: 0.964286
Total energy: -306.177359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.177359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.313705 (E_RNA)
where:
Base-Base interactions energy: -223.694
where: short stacking energy: -82.273
Base-Backbone interact. energy: -0.394
local terms energy: -82.225330
where:
bonds (distance) C4'-P energy: -10.795
bonds (distance) P-C4' energy: -16.225
flat angles C4'-P-C4' energy: -19.402
flat angles P-C4'-P energy: -12.877
tors. eta vs tors. theta energy: -22.926
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 479
Temperature: 1.028571
Total energy: -334.658411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.658411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.674428 (E_RNA)
where:
Base-Base interactions energy: -235.264
where: short stacking energy: -93.780
Base-Backbone interact. energy: -0.441
local terms energy: -98.969166
where:
bonds (distance) C4'-P energy: -19.882
bonds (distance) P-C4' energy: -22.132
flat angles C4'-P-C4' energy: -21.333
flat angles P-C4'-P energy: -10.696
tors. eta vs tors. theta energy: -24.927
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: 479
Temperature: 1.092857
Total energy: -284.267154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.267154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.335521 (E_RNA)
where:
Base-Base interactions energy: -198.395
where: short stacking energy: -73.832
Base-Backbone interact. energy: 0.092
local terms energy: -86.032528
where:
bonds (distance) C4'-P energy: -19.163
bonds (distance) P-C4' energy: -16.342
flat angles C4'-P-C4' energy: -23.199
flat angles P-C4'-P energy: -10.353
tors. eta vs tors. theta energy: -16.976
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: 3
=====================================
Write number: 479
Temperature: 1.157143
Total energy: -295.919712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.919712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.267233 (E_RNA)
where:
Base-Base interactions energy: -214.625
where: short stacking energy: -77.673
Base-Backbone interact. energy: -0.802
local terms energy: -80.840514
where:
bonds (distance) C4'-P energy: -9.187
bonds (distance) P-C4' energy: -18.494
flat angles C4'-P-C4' energy: -17.654
flat angles P-C4'-P energy: -15.726
tors. eta vs tors. theta energy: -19.779
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: 6, replica: 1
=====================================
Write number: 479
Temperature: 1.221429
Total energy: -295.803298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.803298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.928327 (E_RNA)
where:
Base-Base interactions energy: -211.325
where: short stacking energy: -78.617
Base-Backbone interact. energy: -1.435
local terms energy: -83.167447
where:
bonds (distance) C4'-P energy: -11.489
bonds (distance) P-C4' energy: -21.231
flat angles C4'-P-C4' energy: -19.803
flat angles P-C4'-P energy: -9.362
tors. eta vs tors. theta energy: -21.282
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 479
Temperature: 1.285714
Total energy: -282.211510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.211510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.454395 (E_RNA)
where:
Base-Base interactions energy: -198.243
where: short stacking energy: -70.309
Base-Backbone interact. energy: -0.638
local terms energy: -83.573723
where:
bonds (distance) C4'-P energy: -16.073
bonds (distance) P-C4' energy: -19.583
flat angles C4'-P-C4' energy: -15.974
flat angles P-C4'-P energy: -12.151
tors. eta vs tors. theta energy: -19.792
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -251.531014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.531014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.608926 (E_RNA)
where:
Base-Base interactions energy: -183.301
where: short stacking energy: -71.857
Base-Backbone interact. energy: 1.942
local terms energy: -70.250469
where:
bonds (distance) C4'-P energy: -18.253
bonds (distance) P-C4' energy: -16.881
flat angles C4'-P-C4' energy: -13.720
flat angles P-C4'-P energy: -4.961
tors. eta vs tors. theta energy: -16.436
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: 5
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -334.840071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.840071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.967762 (E_RNA)
where:
Base-Base interactions energy: -241.982
where: short stacking energy: -97.165
Base-Backbone interact. energy: -0.842
local terms energy: -92.143788
where:
bonds (distance) C4'-P energy: -19.421
bonds (distance) P-C4' energy: -16.844
flat angles C4'-P-C4' energy: -21.392
flat angles P-C4'-P energy: -13.954
tors. eta vs tors. theta energy: -20.532
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 480
Temperature: 0.964286
Total energy: -313.895946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.895946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.206746 (E_RNA)
where:
Base-Base interactions energy: -228.061
where: short stacking energy: -85.498
Base-Backbone interact. energy: -0.746
local terms energy: -85.400098
where:
bonds (distance) C4'-P energy: -15.836
bonds (distance) P-C4' energy: -18.083
flat angles C4'-P-C4' energy: -22.036
flat angles P-C4'-P energy: -9.711
tors. eta vs tors. theta energy: -19.734
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 480
Temperature: 1.028571
Total energy: -316.714774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.714774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.736886 (E_RNA)
where:
Base-Base interactions energy: -233.526
where: short stacking energy: -92.028
Base-Backbone interact. energy: -0.052
local terms energy: -83.159090
where:
bonds (distance) C4'-P energy: -16.249
bonds (distance) P-C4' energy: -13.868
flat angles C4'-P-C4' energy: -19.047
flat angles P-C4'-P energy: -11.924
tors. eta vs tors. theta energy: -22.072
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: 7
=====================================
Write number: 480
Temperature: 1.092857
Total energy: -274.589362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.589362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.806494 (E_RNA)
where:
Base-Base interactions energy: -200.991
where: short stacking energy: -80.090
Base-Backbone interact. energy: -0.438
local terms energy: -73.377915
where:
bonds (distance) C4'-P energy: -15.530
bonds (distance) P-C4' energy: -15.686
flat angles C4'-P-C4' energy: -12.012
flat angles P-C4'-P energy: -8.454
tors. eta vs tors. theta energy: -21.697
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 480
Temperature: 1.157143
Total energy: -308.746322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.746322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.953346 (E_RNA)
where:
Base-Base interactions energy: -222.132
where: short stacking energy: -85.601
Base-Backbone interact. energy: -0.512
local terms energy: -86.309269
where:
bonds (distance) C4'-P energy: -17.277
bonds (distance) P-C4' energy: -14.694
flat angles C4'-P-C4' energy: -20.425
flat angles P-C4'-P energy: -10.148
tors. eta vs tors. theta energy: -23.764
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: 3
=====================================
Write number: 480
Temperature: 1.221429
Total energy: -282.656513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.656513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.677391 (E_RNA)
where:
Base-Base interactions energy: -221.276
where: short stacking energy: -69.930
Base-Backbone interact. energy: -0.631
local terms energy: -60.770119
where:
bonds (distance) C4'-P energy: -10.732
bonds (distance) P-C4' energy: -16.661
flat angles C4'-P-C4' energy: -12.444
flat angles P-C4'-P energy: -5.069
tors. eta vs tors. theta energy: -15.864
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 480
Temperature: 1.285714
Total energy: -261.545422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.545422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.810202 (E_RNA)
where:
Base-Base interactions energy: -174.329
where: short stacking energy: -71.722
Base-Backbone interact. energy: -0.488
local terms energy: -86.993074
where:
bonds (distance) C4'-P energy: -18.246
bonds (distance) P-C4' energy: -22.628
flat angles C4'-P-C4' energy: -15.829
flat angles P-C4'-P energy: -11.800
tors. eta vs tors. theta energy: -18.490
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -253.872325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.872325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.019735 (E_RNA)
where:
Base-Base interactions energy: -195.574
where: short stacking energy: -69.724
Base-Backbone interact. energy: -1.691
local terms energy: -56.754750
where:
bonds (distance) C4'-P energy: -6.600
bonds (distance) P-C4' energy: -8.155
flat angles C4'-P-C4' energy: -18.011
flat angles P-C4'-P energy: -9.007
tors. eta vs tors. theta energy: -14.982
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: 1, replica: 5
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -332.316433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.316433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.344859 (E_RNA)
where:
Base-Base interactions energy: -243.450
where: short stacking energy: -95.842
Base-Backbone interact. energy: -0.346
local terms energy: -88.549234
where:
bonds (distance) C4'-P energy: -17.286
bonds (distance) P-C4' energy: -21.521
flat angles C4'-P-C4' energy: -19.063
flat angles P-C4'-P energy: -11.289
tors. eta vs tors. theta energy: -19.390
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: 6
=====================================
Write number: 481
Temperature: 0.964286
Total energy: -322.203668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.203668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.299722 (E_RNA)
where:
Base-Base interactions energy: -237.248
where: short stacking energy: -96.089
Base-Backbone interact. energy: -0.234
local terms energy: -84.817243
where:
bonds (distance) C4'-P energy: -11.465
bonds (distance) P-C4' energy: -22.204
flat angles C4'-P-C4' energy: -10.021
flat angles P-C4'-P energy: -16.893
tors. eta vs tors. theta energy: -24.234
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: 481
Temperature: 1.028571
Total energy: -318.854763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.854763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.005648 (E_RNA)
where:
Base-Base interactions energy: -228.914
where: short stacking energy: -88.924
Base-Backbone interact. energy: -0.306
local terms energy: -89.785910
where:
bonds (distance) C4'-P energy: -18.697
bonds (distance) P-C4' energy: -19.894
flat angles C4'-P-C4' energy: -17.315
flat angles P-C4'-P energy: -12.020
tors. eta vs tors. theta energy: -21.860
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: 481
Temperature: 1.092857
Total energy: -316.686712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.686712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.965645 (E_RNA)
where:
Base-Base interactions energy: -227.255
where: short stacking energy: -81.876
Base-Backbone interact. energy: -0.592
local terms energy: -89.117857
where:
bonds (distance) C4'-P energy: -21.033
bonds (distance) P-C4' energy: -16.347
flat angles C4'-P-C4' energy: -14.327
flat angles P-C4'-P energy: -14.056
tors. eta vs tors. theta energy: -23.355
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: 5, replica: 7
=====================================
Write number: 481
Temperature: 1.157143
Total energy: -275.037172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.037172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.215207 (E_RNA)
where:
Base-Base interactions energy: -195.958
where: short stacking energy: -71.361
Base-Backbone interact. energy: -0.486
local terms energy: -78.771614
where:
bonds (distance) C4'-P energy: -18.491
bonds (distance) P-C4' energy: -18.391
flat angles C4'-P-C4' energy: -17.653
flat angles P-C4'-P energy: -10.457
tors. eta vs tors. theta energy: -13.780
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: 4
=====================================
Write number: 481
Temperature: 1.221429
Total energy: -262.765104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.765104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.899227 (E_RNA)
where:
Base-Base interactions energy: -179.609
where: short stacking energy: -67.437
Base-Backbone interact. energy: 0.709
local terms energy: -83.999100
where:
bonds (distance) C4'-P energy: -20.287
bonds (distance) P-C4' energy: -21.322
flat angles C4'-P-C4' energy: -11.965
flat angles P-C4'-P energy: -12.199
tors. eta vs tors. theta energy: -18.226
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 481
Temperature: 1.285714
Total energy: -286.045902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.045902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.111224 (E_RNA)
where:
Base-Base interactions energy: -215.881
where: short stacking energy: -76.096
Base-Backbone interact. energy: 2.234
local terms energy: -72.463720
where:
bonds (distance) C4'-P energy: -9.864
bonds (distance) P-C4' energy: -18.787
flat angles C4'-P-C4' energy: -14.912
flat angles P-C4'-P energy: -8.419
tors. eta vs tors. theta energy: -20.481
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: 8, replica: 8
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -277.618935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.618935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.629034 (E_RNA)
where:
Base-Base interactions energy: -200.888
where: short stacking energy: -78.861
Base-Backbone interact. energy: -1.232
local terms energy: -75.509898
where:
bonds (distance) C4'-P energy: -16.715
bonds (distance) P-C4' energy: -11.884
flat angles C4'-P-C4' energy: -16.536
flat angles P-C4'-P energy: -13.000
tors. eta vs tors. theta energy: -17.376
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: 1, replica: 6
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -325.944730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.944730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.949730 (E_RNA)
where:
Base-Base interactions energy: -232.812
where: short stacking energy: -93.093
Base-Backbone interact. energy: -0.407
local terms energy: -92.730738
where:
bonds (distance) C4'-P energy: -18.354
bonds (distance) P-C4' energy: -22.129
flat angles C4'-P-C4' energy: -13.766
flat angles P-C4'-P energy: -13.683
tors. eta vs tors. theta energy: -24.799
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 482
Temperature: 0.964286
Total energy: -323.702258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.702258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.022467 (E_RNA)
where:
Base-Base interactions energy: -231.263
where: short stacking energy: -90.746
Base-Backbone interact. energy: 0.006
local terms energy: -92.765194
where:
bonds (distance) C4'-P energy: -14.168
bonds (distance) P-C4' energy: -21.433
flat angles C4'-P-C4' energy: -17.305
flat angles P-C4'-P energy: -17.780
tors. eta vs tors. theta energy: -22.078
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: 1
=====================================
Write number: 482
Temperature: 1.028571
Total energy: -320.212595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.212595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.324008 (E_RNA)
where:
Base-Base interactions energy: -233.027
where: short stacking energy: -91.767
Base-Backbone interact. energy: -0.331
local terms energy: -86.966965
where:
bonds (distance) C4'-P energy: -14.671
bonds (distance) P-C4' energy: -16.915
flat angles C4'-P-C4' energy: -20.003
flat angles P-C4'-P energy: -15.230
tors. eta vs tors. theta energy: -20.149
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 482
Temperature: 1.092857
Total energy: -313.183799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.183799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.217774 (E_RNA)
where:
Base-Base interactions energy: -223.678
where: short stacking energy: -83.063
Base-Backbone interact. energy: -0.186
local terms energy: -89.353680
where:
bonds (distance) C4'-P energy: -13.775
bonds (distance) P-C4' energy: -18.857
flat angles C4'-P-C4' energy: -17.542
flat angles P-C4'-P energy: -16.353
tors. eta vs tors. theta energy: -22.826
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: 7
=====================================
Write number: 482
Temperature: 1.157143
Total energy: -274.008667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.008667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.331334 (E_RNA)
where:
Base-Base interactions energy: -192.959
where: short stacking energy: -69.250
Base-Backbone interact. energy: 1.441
local terms energy: -82.813848
where:
bonds (distance) C4'-P energy: -16.257
bonds (distance) P-C4' energy: -20.222
flat angles C4'-P-C4' energy: -17.133
flat angles P-C4'-P energy: -14.576
tors. eta vs tors. theta energy: -14.626
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 482
Temperature: 1.221429
Total energy: -267.136345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.136345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.184487 (E_RNA)
where:
Base-Base interactions energy: -185.111
where: short stacking energy: -71.082
Base-Backbone interact. energy: -0.420
local terms energy: -81.654175
where:
bonds (distance) C4'-P energy: -16.015
bonds (distance) P-C4' energy: -18.008
flat angles C4'-P-C4' energy: -18.684
flat angles P-C4'-P energy: -14.874
tors. eta vs tors. theta energy: -14.074
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: 8
=====================================
Write number: 482
Temperature: 1.285714
Total energy: -288.793617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.793617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.450660 (E_RNA)
where:
Base-Base interactions energy: -214.011
where: short stacking energy: -80.216
Base-Backbone interact. energy: 2.170
local terms energy: -77.609987
where:
bonds (distance) C4'-P energy: -20.333
bonds (distance) P-C4' energy: -15.729
flat angles C4'-P-C4' energy: -10.409
flat angles P-C4'-P energy: -11.636
tors. eta vs tors. theta energy: -19.503
Dist. restrs. and SS energy: 0.657 (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: 3
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -276.740135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.740135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.904459 (E_RNA)
where:
Base-Base interactions energy: -204.037
where: short stacking energy: -75.264
Base-Backbone interact. energy: -0.661
local terms energy: -72.206898
where:
bonds (distance) C4'-P energy: -13.452
bonds (distance) P-C4' energy: -19.096
flat angles C4'-P-C4' energy: -9.860
flat angles P-C4'-P energy: -9.604
tors. eta vs tors. theta energy: -20.195
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -328.115704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.115704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.329197 (E_RNA)
where:
Base-Base interactions energy: -234.708
where: short stacking energy: -96.380
Base-Backbone interact. energy: -1.035
local terms energy: -92.585834
where:
bonds (distance) C4'-P energy: -14.362
bonds (distance) P-C4' energy: -20.360
flat angles C4'-P-C4' energy: -21.105
flat angles P-C4'-P energy: -11.921
tors. eta vs tors. theta energy: -24.838
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: 5
=====================================
Write number: 483
Temperature: 0.964286
Total energy: -334.809084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.809084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.893937 (E_RNA)
where:
Base-Base interactions energy: -244.701
where: short stacking energy: -93.984
Base-Backbone interact. energy: -0.356
local terms energy: -89.837139
where:
bonds (distance) C4'-P energy: -19.996
bonds (distance) P-C4' energy: -17.782
flat angles C4'-P-C4' energy: -18.961
flat angles P-C4'-P energy: -11.168
tors. eta vs tors. theta energy: -21.930
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: 1
=====================================
Write number: 483
Temperature: 1.028571
Total energy: -322.544682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.544682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.590246 (E_RNA)
where:
Base-Base interactions energy: -235.415
where: short stacking energy: -88.345
Base-Backbone interact. energy: 0.256
local terms energy: -87.431753
where:
bonds (distance) C4'-P energy: -17.361
bonds (distance) P-C4' energy: -16.422
flat angles C4'-P-C4' energy: -19.476
flat angles P-C4'-P energy: -10.419
tors. eta vs tors. theta energy: -23.754
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: 4, replica: 2
=====================================
Write number: 483
Temperature: 1.092857
Total energy: -312.172687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.172687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.443134 (E_RNA)
where:
Base-Base interactions energy: -208.709
where: short stacking energy: -82.136
Base-Backbone interact. energy: 0.003
local terms energy: -103.737175
where:
bonds (distance) C4'-P energy: -20.553
bonds (distance) P-C4' energy: -23.422
flat angles C4'-P-C4' energy: -18.287
flat angles P-C4'-P energy: -16.451
tors. eta vs tors. theta energy: -25.024
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: 7
=====================================
Write number: 483
Temperature: 1.157143
Total energy: -294.237198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.237198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.370516 (E_RNA)
where:
Base-Base interactions energy: -215.391
where: short stacking energy: -79.835
Base-Backbone interact. energy: 1.487
local terms energy: -80.466628
where:
bonds (distance) C4'-P energy: -15.195
bonds (distance) P-C4' energy: -17.925
flat angles C4'-P-C4' energy: -18.941
flat angles P-C4'-P energy: -12.927
tors. eta vs tors. theta energy: -15.478
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: 8
=====================================
Write number: 483
Temperature: 1.221429
Total energy: -286.111518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.111518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.154633 (E_RNA)
where:
Base-Base interactions energy: -207.270
where: short stacking energy: -76.046
Base-Backbone interact. energy: -1.204
local terms energy: -77.679910
where:
bonds (distance) C4'-P energy: -14.008
bonds (distance) P-C4' energy: -15.919
flat angles C4'-P-C4' energy: -18.846
flat angles P-C4'-P energy: -7.892
tors. eta vs tors. theta energy: -21.014
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: 4
=====================================
Write number: 483
Temperature: 1.285714
Total energy: -256.796328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.796328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.003904 (E_RNA)
where:
Base-Base interactions energy: -182.279
where: short stacking energy: -67.692
Base-Backbone interact. energy: -0.482
local terms energy: -74.242672
where:
bonds (distance) C4'-P energy: -15.169
bonds (distance) P-C4' energy: -13.939
flat angles C4'-P-C4' energy: -16.480
flat angles P-C4'-P energy: -14.655
tors. eta vs tors. theta energy: -13.999
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -292.853302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.853302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.119208 (E_RNA)
where:
Base-Base interactions energy: -202.424
where: short stacking energy: -77.898
Base-Backbone interact. energy: -0.455
local terms energy: -90.239944
where:
bonds (distance) C4'-P energy: -19.232
bonds (distance) P-C4' energy: -16.011
flat angles C4'-P-C4' energy: -18.263
flat angles P-C4'-P energy: -14.893
tors. eta vs tors. theta energy: -21.840
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: 1, replica: 5
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -339.333333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.333333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.682603 (E_RNA)
where:
Base-Base interactions energy: -235.032
where: short stacking energy: -88.410
Base-Backbone interact. energy: -0.185
local terms energy: -104.465496
where:
bonds (distance) C4'-P energy: -18.818
bonds (distance) P-C4' energy: -21.753
flat angles C4'-P-C4' energy: -23.745
flat angles P-C4'-P energy: -18.055
tors. eta vs tors. theta energy: -22.094
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 484
Temperature: 0.964286
Total energy: -333.933815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.933815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.349285 (E_RNA)
where:
Base-Base interactions energy: -234.455
where: short stacking energy: -93.828
Base-Backbone interact. energy: -0.429
local terms energy: -99.465606
where:
bonds (distance) C4'-P energy: -16.793
bonds (distance) P-C4' energy: -22.186
flat angles C4'-P-C4' energy: -18.344
flat angles P-C4'-P energy: -18.652
tors. eta vs tors. theta energy: -23.491
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: 3, replica: 2
=====================================
Write number: 484
Temperature: 1.028571
Total energy: -314.082671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.082671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.099893 (E_RNA)
where:
Base-Base interactions energy: -228.388
where: short stacking energy: -84.019
Base-Backbone interact. energy: -0.763
local terms energy: -84.948959
where:
bonds (distance) C4'-P energy: -15.566
bonds (distance) P-C4' energy: -18.523
flat angles C4'-P-C4' energy: -22.226
flat angles P-C4'-P energy: -11.521
tors. eta vs tors. theta energy: -17.113
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 484
Temperature: 1.092857
Total energy: -318.397860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.397860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.557215 (E_RNA)
where:
Base-Base interactions energy: -228.894
where: short stacking energy: -89.224
Base-Backbone interact. energy: -0.832
local terms energy: -88.831022
where:
bonds (distance) C4'-P energy: -14.437
bonds (distance) P-C4' energy: -21.543
flat angles C4'-P-C4' energy: -17.091
flat angles P-C4'-P energy: -13.585
tors. eta vs tors. theta energy: -22.175
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: 484
Temperature: 1.157143
Total energy: -278.999613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.999613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.368701 (E_RNA)
where:
Base-Base interactions energy: -199.049
where: short stacking energy: -73.905
Base-Backbone interact. energy: -0.643
local terms energy: -79.676942
where:
bonds (distance) C4'-P energy: -14.417
bonds (distance) P-C4' energy: -14.794
flat angles C4'-P-C4' energy: -16.797
flat angles P-C4'-P energy: -16.422
tors. eta vs tors. theta energy: -17.246
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 484
Temperature: 1.221429
Total energy: -282.796614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.796614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.849933 (E_RNA)
where:
Base-Base interactions energy: -202.305
where: short stacking energy: -66.819
Base-Backbone interact. energy: 0.835
local terms energy: -81.379635
where:
bonds (distance) C4'-P energy: -20.862
bonds (distance) P-C4' energy: -17.834
flat angles C4'-P-C4' energy: -18.387
flat angles P-C4'-P energy: -11.005
tors. eta vs tors. theta energy: -13.292
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 484
Temperature: 1.285714
Total energy: -292.459686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.459686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.855630 (E_RNA)
where:
Base-Base interactions energy: -201.695
where: short stacking energy: -73.256
Base-Backbone interact. energy: -0.450
local terms energy: -90.710426
where:
bonds (distance) C4'-P energy: -17.497
bonds (distance) P-C4' energy: -21.215
flat angles C4'-P-C4' energy: -20.182
flat angles P-C4'-P energy: -13.561
tors. eta vs tors. theta energy: -18.255
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: 484
Temperature: 1.350000
Total energy: -254.364993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.364993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.870884 (E_RNA)
where:
Base-Base interactions energy: -181.831
where: short stacking energy: -67.544
Base-Backbone interact. energy: 0.390
local terms energy: -73.430799
where:
bonds (distance) C4'-P energy: -16.204
bonds (distance) P-C4' energy: -16.276
flat angles C4'-P-C4' energy: -17.595
flat angles P-C4'-P energy: -12.007
tors. eta vs tors. theta energy: -11.349
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: 1, replica: 5
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -336.135322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.135322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.135322 (E_RNA)
where:
Base-Base interactions energy: -237.857
where: short stacking energy: -95.287
Base-Backbone interact. energy: -0.740
local terms energy: -97.538623
where:
bonds (distance) C4'-P energy: -19.363
bonds (distance) P-C4' energy: -20.301
flat angles C4'-P-C4' energy: -22.289
flat angles P-C4'-P energy: -13.687
tors. eta vs tors. theta energy: -21.898
Dist. restrs. and SS energy: 0.000 (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: 485
Temperature: 0.964286
Total energy: -331.547626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.547626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.564755 (E_RNA)
where:
Base-Base interactions energy: -238.441
where: short stacking energy: -95.400
Base-Backbone interact. energy: -0.610
local terms energy: -92.512975
where:
bonds (distance) C4'-P energy: -17.340
bonds (distance) P-C4' energy: -14.070
flat angles C4'-P-C4' energy: -21.139
flat angles P-C4'-P energy: -15.563
tors. eta vs tors. theta energy: -24.402
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 485
Temperature: 1.028571
Total energy: -326.594881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.594881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.648413 (E_RNA)
where:
Base-Base interactions energy: -235.367
where: short stacking energy: -94.363
Base-Backbone interact. energy: -0.327
local terms energy: -90.954157
where:
bonds (distance) C4'-P energy: -16.450
bonds (distance) P-C4' energy: -17.666
flat angles C4'-P-C4' energy: -19.476
flat angles P-C4'-P energy: -11.672
tors. eta vs tors. theta energy: -25.690
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 485
Temperature: 1.092857
Total energy: -325.522304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.522304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.726964 (E_RNA)
where:
Base-Base interactions energy: -224.382
where: short stacking energy: -95.150
Base-Backbone interact. energy: -0.331
local terms energy: -101.014419
where:
bonds (distance) C4'-P energy: -19.841
bonds (distance) P-C4' energy: -20.876
flat angles C4'-P-C4' energy: -21.607
flat angles P-C4'-P energy: -15.001
tors. eta vs tors. theta energy: -23.690
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: 8
=====================================
Write number: 485
Temperature: 1.157143
Total energy: -293.218738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.218738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.316225 (E_RNA)
where:
Base-Base interactions energy: -216.220
where: short stacking energy: -85.879
Base-Backbone interact. energy: -0.300
local terms energy: -76.796627
where:
bonds (distance) C4'-P energy: -12.261
bonds (distance) P-C4' energy: -18.577
flat angles C4'-P-C4' energy: -19.830
flat angles P-C4'-P energy: -6.906
tors. eta vs tors. theta energy: -19.223
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 485
Temperature: 1.221429
Total energy: -295.761148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.761148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.761148 (E_RNA)
where:
Base-Base interactions energy: -216.568
where: short stacking energy: -78.741
Base-Backbone interact. energy: -1.354
local terms energy: -77.839082
where:
bonds (distance) C4'-P energy: -12.013
bonds (distance) P-C4' energy: -11.760
flat angles C4'-P-C4' energy: -21.599
flat angles P-C4'-P energy: -14.092
tors. eta vs tors. theta energy: -18.374
Dist. restrs. and SS energy: -0.000 (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: 485
Temperature: 1.285714
Total energy: -260.431550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.431550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.616406 (E_RNA)
where:
Base-Base interactions energy: -182.434
where: short stacking energy: -69.654
Base-Backbone interact. energy: 0.239
local terms energy: -78.421431
where:
bonds (distance) C4'-P energy: -13.611
bonds (distance) P-C4' energy: -18.200
flat angles C4'-P-C4' energy: -14.902
flat angles P-C4'-P energy: -18.218
tors. eta vs tors. theta energy: -13.492
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: 4
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -250.058156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.058156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.316462 (E_RNA)
where:
Base-Base interactions energy: -184.256
where: short stacking energy: -65.576
Base-Backbone interact. energy: 0.424
local terms energy: -66.483892
where:
bonds (distance) C4'-P energy: -13.413
bonds (distance) P-C4' energy: -10.516
flat angles C4'-P-C4' energy: -21.228
flat angles P-C4'-P energy: -9.227
tors. eta vs tors. theta energy: -12.101
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -331.770168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.770168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.820971 (E_RNA)
where:
Base-Base interactions energy: -236.637
where: short stacking energy: -94.691
Base-Backbone interact. energy: -1.139
local terms energy: -94.045821
where:
bonds (distance) C4'-P energy: -18.159
bonds (distance) P-C4' energy: -18.664
flat angles C4'-P-C4' energy: -20.053
flat angles P-C4'-P energy: -13.015
tors. eta vs tors. theta energy: -24.155
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 486
Temperature: 0.964286
Total energy: -328.180145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.180145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.243279 (E_RNA)
where:
Base-Base interactions energy: -239.933
where: short stacking energy: -97.227
Base-Backbone interact. energy: -0.374
local terms energy: -87.936391
where:
bonds (distance) C4'-P energy: -17.942
bonds (distance) P-C4' energy: -20.584
flat angles C4'-P-C4' energy: -17.250
flat angles P-C4'-P energy: -11.682
tors. eta vs tors. theta energy: -20.478
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: 1
=====================================
Write number: 486
Temperature: 1.028571
Total energy: -327.174050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.174050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.340614 (E_RNA)
where:
Base-Base interactions energy: -231.250
where: short stacking energy: -95.831
Base-Backbone interact. energy: -0.072
local terms energy: -96.018522
where:
bonds (distance) C4'-P energy: -21.920
bonds (distance) P-C4' energy: -17.089
flat angles C4'-P-C4' energy: -21.104
flat angles P-C4'-P energy: -12.551
tors. eta vs tors. theta energy: -23.355
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: 486
Temperature: 1.092857
Total energy: -316.563425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.563425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.748721 (E_RNA)
where:
Base-Base interactions energy: -231.159
where: short stacking energy: -89.429
Base-Backbone interact. energy: -0.588
local terms energy: -85.001852
where:
bonds (distance) C4'-P energy: -17.038
bonds (distance) P-C4' energy: -13.002
flat angles C4'-P-C4' energy: -16.817
flat angles P-C4'-P energy: -13.751
tors. eta vs tors. theta energy: -24.394
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: 486
Temperature: 1.157143
Total energy: -307.629083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.629083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.097508 (E_RNA)
where:
Base-Base interactions energy: -215.020
where: short stacking energy: -94.963
Base-Backbone interact. energy: -0.579
local terms energy: -92.498185
where:
bonds (distance) C4'-P energy: -22.299
bonds (distance) P-C4' energy: -18.911
flat angles C4'-P-C4' energy: -17.743
flat angles P-C4'-P energy: -11.973
tors. eta vs tors. theta energy: -21.572
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 486
Temperature: 1.221429
Total energy: -287.193647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.193647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.392684 (E_RNA)
where:
Base-Base interactions energy: -195.980
where: short stacking energy: -73.866
Base-Backbone interact. energy: -0.903
local terms energy: -90.510066
where:
bonds (distance) C4'-P energy: -18.552
bonds (distance) P-C4' energy: -19.234
flat angles C4'-P-C4' energy: -20.067
flat angles P-C4'-P energy: -12.346
tors. eta vs tors. theta energy: -20.311
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: 7, replica: 4
=====================================
Write number: 486
Temperature: 1.285714
Total energy: -270.574485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.574485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.584885 (E_RNA)
where:
Base-Base interactions energy: -200.301
where: short stacking energy: -71.160
Base-Backbone interact. energy: 0.833
local terms energy: -71.116641
where:
bonds (distance) C4'-P energy: -13.948
bonds (distance) P-C4' energy: -17.594
flat angles C4'-P-C4' energy: -14.121
flat angles P-C4'-P energy: -9.365
tors. eta vs tors. theta energy: -16.089
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: 7
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -249.801264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.801264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.157653 (E_RNA)
where:
Base-Base interactions energy: -177.247
where: short stacking energy: -61.839
Base-Backbone interact. energy: 1.740
local terms energy: -74.651233
where:
bonds (distance) C4'-P energy: -13.369
bonds (distance) P-C4' energy: -19.344
flat angles C4'-P-C4' energy: -17.012
flat angles P-C4'-P energy: -11.113
tors. eta vs tors. theta energy: -13.814
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -331.402956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.402956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.416962 (E_RNA)
where:
Base-Base interactions energy: -235.958
where: short stacking energy: -88.619
Base-Backbone interact. energy: -0.619
local terms energy: -94.840604
where:
bonds (distance) C4'-P energy: -20.478
bonds (distance) P-C4' energy: -19.937
flat angles C4'-P-C4' energy: -17.872
flat angles P-C4'-P energy: -11.103
tors. eta vs tors. theta energy: -25.451
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 487
Temperature: 0.964286
Total energy: -330.519379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.519379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.557334 (E_RNA)
where:
Base-Base interactions energy: -236.022
where: short stacking energy: -94.345
Base-Backbone interact. energy: 0.613
local terms energy: -95.148152
where:
bonds (distance) C4'-P energy: -19.012
bonds (distance) P-C4' energy: -18.378
flat angles C4'-P-C4' energy: -19.226
flat angles P-C4'-P energy: -15.476
tors. eta vs tors. theta energy: -23.057
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 487
Temperature: 1.028571
Total energy: -323.595898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.595898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.644955 (E_RNA)
where:
Base-Base interactions energy: -224.932
where: short stacking energy: -92.448
Base-Backbone interact. energy: -0.933
local terms energy: -97.779341
where:
bonds (distance) C4'-P energy: -16.443
bonds (distance) P-C4' energy: -20.509
flat angles C4'-P-C4' energy: -22.810
flat angles P-C4'-P energy: -13.788
tors. eta vs tors. theta energy: -24.230
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: 2
=====================================
Write number: 487
Temperature: 1.092857
Total energy: -321.363661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.363661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.873801 (E_RNA)
where:
Base-Base interactions energy: -231.343
where: short stacking energy: -99.761
Base-Backbone interact. energy: -1.023
local terms energy: -89.507243
where:
bonds (distance) C4'-P energy: -15.782
bonds (distance) P-C4' energy: -19.277
flat angles C4'-P-C4' energy: -19.759
flat angles P-C4'-P energy: -11.733
tors. eta vs tors. theta energy: -22.955
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 487
Temperature: 1.157143
Total energy: -287.080310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.080310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.777552 (E_RNA)
where:
Base-Base interactions energy: -205.728
where: short stacking energy: -85.705
Base-Backbone interact. energy: -0.379
local terms energy: -81.670752
where:
bonds (distance) C4'-P energy: -14.258
bonds (distance) P-C4' energy: -17.540
flat angles C4'-P-C4' energy: -17.235
flat angles P-C4'-P energy: -10.916
tors. eta vs tors. theta energy: -21.722
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 487
Temperature: 1.221429
Total energy: -280.714660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.714660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.770578 (E_RNA)
where:
Base-Base interactions energy: -192.889
where: short stacking energy: -62.576
Base-Backbone interact. energy: -0.689
local terms energy: -87.193459
where:
bonds (distance) C4'-P energy: -17.845
bonds (distance) P-C4' energy: -22.190
flat angles C4'-P-C4' energy: -19.116
flat angles P-C4'-P energy: -11.675
tors. eta vs tors. theta energy: -16.367
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: 7, replica: 4
=====================================
Write number: 487
Temperature: 1.285714
Total energy: -250.138699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.138699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.559723 (E_RNA)
where:
Base-Base interactions energy: -174.196
where: short stacking energy: -59.096
Base-Backbone interact. energy: 0.325
local terms energy: -76.688756
where:
bonds (distance) C4'-P energy: -19.554
bonds (distance) P-C4' energy: -12.363
flat angles C4'-P-C4' energy: -16.483
flat angles P-C4'-P energy: -13.348
tors. eta vs tors. theta energy: -14.940
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: 7
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -255.292720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.292720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.404764 (E_RNA)
where:
Base-Base interactions energy: -188.765
where: short stacking energy: -73.959
Base-Backbone interact. energy: 1.396
local terms energy: -68.035186
where:
bonds (distance) C4'-P energy: -10.304
bonds (distance) P-C4' energy: -16.719
flat angles C4'-P-C4' energy: -16.304
flat angles P-C4'-P energy: -9.765
tors. eta vs tors. theta energy: -14.943
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: 1, replica: 1
=====================================
Write number: 488
Temperature: 0.900000
Total energy: -342.589590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.589590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.593207 (E_RNA)
where:
Base-Base interactions energy: -250.953
where: short stacking energy: -105.994
Base-Backbone interact. energy: -0.080
local terms energy: -91.560353
where:
bonds (distance) C4'-P energy: -18.434
bonds (distance) P-C4' energy: -18.401
flat angles C4'-P-C4' energy: -21.366
flat angles P-C4'-P energy: -10.681
tors. eta vs tors. theta energy: -22.678
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 488
Temperature: 0.964286
Total energy: -330.598761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.598761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.678907 (E_RNA)
where:
Base-Base interactions energy: -231.419
where: short stacking energy: -89.916
Base-Backbone interact. energy: -0.303
local terms energy: -98.957426
where:
bonds (distance) C4'-P energy: -19.124
bonds (distance) P-C4' energy: -18.654
flat angles C4'-P-C4' energy: -21.358
flat angles P-C4'-P energy: -15.978
tors. eta vs tors. theta energy: -23.843
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: 488
Temperature: 1.028571
Total energy: -323.803723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.803723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.918110 (E_RNA)
where:
Base-Base interactions energy: -236.659
where: short stacking energy: -94.778
Base-Backbone interact. energy: -0.703
local terms energy: -86.556027
where:
bonds (distance) C4'-P energy: -10.052
bonds (distance) P-C4' energy: -23.669
flat angles C4'-P-C4' energy: -18.691
flat angles P-C4'-P energy: -9.010
tors. eta vs tors. theta energy: -25.133
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 488
Temperature: 1.092857
Total energy: -305.770604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.770604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.948510 (E_RNA)
where:
Base-Base interactions energy: -213.265
where: short stacking energy: -77.873
Base-Backbone interact. energy: -0.241
local terms energy: -92.442221
where:
bonds (distance) C4'-P energy: -17.319
bonds (distance) P-C4' energy: -19.088
flat angles C4'-P-C4' energy: -20.118
flat angles P-C4'-P energy: -15.268
tors. eta vs tors. theta energy: -20.649
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: 3
=====================================
Write number: 488
Temperature: 1.157143
Total energy: -283.838074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.838074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.936782 (E_RNA)
where:
Base-Base interactions energy: -205.185
where: short stacking energy: -74.541
Base-Backbone interact. energy: -0.472
local terms energy: -78.280023
where:
bonds (distance) C4'-P energy: -12.856
bonds (distance) P-C4' energy: -15.961
flat angles C4'-P-C4' energy: -15.450
flat angles P-C4'-P energy: -12.223
tors. eta vs tors. theta energy: -21.790
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: 8
=====================================
Write number: 488
Temperature: 1.221429
Total energy: -272.579267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.579267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.728573 (E_RNA)
where:
Base-Base interactions energy: -191.685
where: short stacking energy: -62.907
Base-Backbone interact. energy: -0.753
local terms energy: -80.290711
where:
bonds (distance) C4'-P energy: -12.809
bonds (distance) P-C4' energy: -20.517
flat angles C4'-P-C4' energy: -18.376
flat angles P-C4'-P energy: -14.057
tors. eta vs tors. theta energy: -14.533
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: 7
=====================================
Write number: 488
Temperature: 1.285714
Total energy: -266.208603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.208603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.347118 (E_RNA)
where:
Base-Base interactions energy: -186.360
where: short stacking energy: -67.885
Base-Backbone interact. energy: 0.433
local terms energy: -80.420311
where:
bonds (distance) C4'-P energy: -17.820
bonds (distance) P-C4' energy: -18.304
flat angles C4'-P-C4' energy: -18.401
flat angles P-C4'-P energy: -12.930
tors. eta vs tors. theta energy: -12.964
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: 4
=====================================
Write number: 488
Temperature: 1.350000
Total energy: -242.710605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.710605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.507086 (E_RNA)
where:
Base-Base interactions energy: -169.745
where: short stacking energy: -64.493
Base-Backbone interact. energy: 1.513
local terms energy: -75.275954
where:
bonds (distance) C4'-P energy: -19.065
bonds (distance) P-C4' energy: -9.070
flat angles C4'-P-C4' energy: -19.002
flat angles P-C4'-P energy: -14.655
tors. eta vs tors. theta energy: -13.484
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 489
Temperature: 0.900000
Total energy: -349.680734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.680734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.699455 (E_RNA)
where:
Base-Base interactions energy: -258.327
where: short stacking energy: -96.891
Base-Backbone interact. energy: -0.894
local terms energy: -90.478422
where:
bonds (distance) C4'-P energy: -17.368
bonds (distance) P-C4' energy: -21.682
flat angles C4'-P-C4' energy: -19.992
flat angles P-C4'-P energy: -10.965
tors. eta vs tors. theta energy: -20.472
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: 6
=====================================
Write number: 489
Temperature: 0.964286
Total energy: -335.850933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.850933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.945049 (E_RNA)
where:
Base-Base interactions energy: -240.689
where: short stacking energy: -95.764
Base-Backbone interact. energy: -0.016
local terms energy: -95.240646
where:
bonds (distance) C4'-P energy: -20.834
bonds (distance) P-C4' energy: -18.635
flat angles C4'-P-C4' energy: -16.292
flat angles P-C4'-P energy: -13.856
tors. eta vs tors. theta energy: -25.623
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: 2
=====================================
Write number: 489
Temperature: 1.028571
Total energy: -327.367457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.367457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.686097 (E_RNA)
where:
Base-Base interactions energy: -238.684
where: short stacking energy: -95.210
Base-Backbone interact. energy: -0.489
local terms energy: -88.512644
where:
bonds (distance) C4'-P energy: -18.959
bonds (distance) P-C4' energy: -17.518
flat angles C4'-P-C4' energy: -18.234
flat angles P-C4'-P energy: -8.753
tors. eta vs tors. theta energy: -25.048
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 489
Temperature: 1.092857
Total energy: -273.953464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.953464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.409878 (E_RNA)
where:
Base-Base interactions energy: -199.804
where: short stacking energy: -70.507
Base-Backbone interact. energy: -0.714
local terms energy: -73.891373
where:
bonds (distance) C4'-P energy: -16.464
bonds (distance) P-C4' energy: -14.374
flat angles C4'-P-C4' energy: -12.499
flat angles P-C4'-P energy: -14.219
tors. eta vs tors. theta energy: -16.336
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: 5, replica: 5
=====================================
Write number: 489
Temperature: 1.157143
Total energy: -317.639256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.639256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.648072 (E_RNA)
where:
Base-Base interactions energy: -228.748
where: short stacking energy: -88.551
Base-Backbone interact. energy: -0.203
local terms energy: -88.697330
where:
bonds (distance) C4'-P energy: -19.533
bonds (distance) P-C4' energy: -20.713
flat angles C4'-P-C4' energy: -16.191
flat angles P-C4'-P energy: -12.836
tors. eta vs tors. theta energy: -19.425
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: 7
=====================================
Write number: 489
Temperature: 1.221429
Total energy: -268.578857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.578857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.787694 (E_RNA)
where:
Base-Base interactions energy: -200.372
where: short stacking energy: -78.612
Base-Backbone interact. energy: -0.801
local terms energy: -67.614362
where:
bonds (distance) C4'-P energy: -8.404
bonds (distance) P-C4' energy: -15.250
flat angles C4'-P-C4' energy: -19.566
flat angles P-C4'-P energy: -8.142
tors. eta vs tors. theta energy: -16.253
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 489
Temperature: 1.285714
Total energy: -266.611354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.611354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.905767 (E_RNA)
where:
Base-Base interactions energy: -184.770
where: short stacking energy: -69.694
Base-Backbone interact. energy: -0.620
local terms energy: -81.516173
where:
bonds (distance) C4'-P energy: -18.438
bonds (distance) P-C4' energy: -18.638
flat angles C4'-P-C4' energy: -19.285
flat angles P-C4'-P energy: -11.876
tors. eta vs tors. theta energy: -13.279
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -254.035314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.035314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.161550 (E_RNA)
where:
Base-Base interactions energy: -175.577
where: short stacking energy: -56.367
Base-Backbone interact. energy: -0.845
local terms energy: -77.739463
where:
bonds (distance) C4'-P energy: -18.528
bonds (distance) P-C4' energy: -19.883
flat angles C4'-P-C4' energy: -15.640
flat angles P-C4'-P energy: -12.570
tors. eta vs tors. theta energy: -11.118
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 490
Temperature: 0.900000
Total energy: -349.103600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.103600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.121682 (E_RNA)
where:
Base-Base interactions energy: -255.791
where: short stacking energy: -97.238
Base-Backbone interact. energy: -0.450
local terms energy: -92.880629
where:
bonds (distance) C4'-P energy: -16.466
bonds (distance) P-C4' energy: -20.830
flat angles C4'-P-C4' energy: -21.172
flat angles P-C4'-P energy: -11.455
tors. eta vs tors. theta energy: -22.957
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: 6
=====================================
Write number: 490
Temperature: 0.964286
Total energy: -330.370049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.370049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.402517 (E_RNA)
where:
Base-Base interactions energy: -239.637
where: short stacking energy: -85.876
Base-Backbone interact. energy: 0.643
local terms energy: -91.408553
where:
bonds (distance) C4'-P energy: -19.906
bonds (distance) P-C4' energy: -21.263
flat angles C4'-P-C4' energy: -14.061
flat angles P-C4'-P energy: -12.008
tors. eta vs tors. theta energy: -24.171
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 490
Temperature: 1.028571
Total energy: -311.642061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.642061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.896417 (E_RNA)
where:
Base-Base interactions energy: -223.123
where: short stacking energy: -87.421
Base-Backbone interact. energy: -0.923
local terms energy: -87.850019
where:
bonds (distance) C4'-P energy: -19.840
bonds (distance) P-C4' energy: -15.914
flat angles C4'-P-C4' energy: -20.132
flat angles P-C4'-P energy: -7.273
tors. eta vs tors. theta energy: -24.691
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: 3
=====================================
Write number: 490
Temperature: 1.092857
Total energy: -305.391002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.391002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.417659 (E_RNA)
where:
Base-Base interactions energy: -212.359
where: short stacking energy: -89.584
Base-Backbone interact. energy: -1.029
local terms energy: -92.029966
where:
bonds (distance) C4'-P energy: -17.471
bonds (distance) P-C4' energy: -16.922
flat angles C4'-P-C4' energy: -21.405
flat angles P-C4'-P energy: -14.545
tors. eta vs tors. theta energy: -21.687
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 490
Temperature: 1.157143
Total energy: -308.706235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.706235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.743112 (E_RNA)
where:
Base-Base interactions energy: -213.581
where: short stacking energy: -83.657
Base-Backbone interact. energy: -0.844
local terms energy: -94.318248
where:
bonds (distance) C4'-P energy: -16.738
bonds (distance) P-C4' energy: -20.351
flat angles C4'-P-C4' energy: -22.919
flat angles P-C4'-P energy: -14.620
tors. eta vs tors. theta energy: -19.689
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: 490
Temperature: 1.221429
Total energy: -265.455843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.455843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.672609 (E_RNA)
where:
Base-Base interactions energy: -193.569
where: short stacking energy: -79.253
Base-Backbone interact. energy: -0.329
local terms energy: -71.774860
where:
bonds (distance) C4'-P energy: -18.059
bonds (distance) P-C4' energy: -14.942
flat angles C4'-P-C4' energy: -13.286
flat angles P-C4'-P energy: -13.438
tors. eta vs tors. theta energy: -12.049
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: 4
=====================================
Write number: 490
Temperature: 1.285714
Total energy: -255.973480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.973480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.575929 (E_RNA)
where:
Base-Base interactions energy: -183.923
where: short stacking energy: -61.958
Base-Backbone interact. energy: 1.558
local terms energy: -74.210834
where:
bonds (distance) C4'-P energy: -19.266
bonds (distance) P-C4' energy: -18.871
flat angles C4'-P-C4' energy: -14.689
flat angles P-C4'-P energy: -9.626
tors. eta vs tors. theta energy: -11.760
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: 8, replica: 8
=====================================
Write number: 490
Temperature: 1.350000
Total energy: -261.230858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.230858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.541213 (E_RNA)
where:
Base-Base interactions energy: -181.340
where: short stacking energy: -71.369
Base-Backbone interact. energy: -1.659
local terms energy: -78.542071
where:
bonds (distance) C4'-P energy: -18.829
bonds (distance) P-C4' energy: -11.287
flat angles C4'-P-C4' energy: -13.668
flat angles P-C4'-P energy: -11.000
tors. eta vs tors. theta energy: -23.758
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: 1, replica: 1
=====================================
Write number: 491
Temperature: 0.900000
Total energy: -347.554364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.554364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.742112 (E_RNA)
where:
Base-Base interactions energy: -253.186
where: short stacking energy: -101.445
Base-Backbone interact. energy: -0.501
local terms energy: -94.055864
where:
bonds (distance) C4'-P energy: -19.762
bonds (distance) P-C4' energy: -14.660
flat angles C4'-P-C4' energy: -23.791
flat angles P-C4'-P energy: -13.921
tors. eta vs tors. theta energy: -21.923
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 491
Temperature: 0.964286
Total energy: -315.338193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.338193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.339238 (E_RNA)
where:
Base-Base interactions energy: -226.260
where: short stacking energy: -82.039
Base-Backbone interact. energy: -0.288
local terms energy: -88.791637
where:
bonds (distance) C4'-P energy: -14.251
bonds (distance) P-C4' energy: -19.629
flat angles C4'-P-C4' energy: -20.519
flat angles P-C4'-P energy: -14.087
tors. eta vs tors. theta energy: -20.306
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: 2
=====================================
Write number: 491
Temperature: 1.028571
Total energy: -310.311044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.311044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.319971 (E_RNA)
where:
Base-Base interactions energy: -225.280
where: short stacking energy: -88.109
Base-Backbone interact. energy: -1.189
local terms energy: -83.850822
where:
bonds (distance) C4'-P energy: -18.084
bonds (distance) P-C4' energy: -12.367
flat angles C4'-P-C4' energy: -23.378
flat angles P-C4'-P energy: -7.226
tors. eta vs tors. theta energy: -22.796
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: 5
=====================================
Write number: 491
Temperature: 1.092857
Total energy: -299.442019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.442019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.559678 (E_RNA)
where:
Base-Base interactions energy: -214.139
where: short stacking energy: -76.867
Base-Backbone interact. energy: -1.147
local terms energy: -84.273156
where:
bonds (distance) C4'-P energy: -20.392
bonds (distance) P-C4' energy: -15.714
flat angles C4'-P-C4' energy: -16.036
flat angles P-C4'-P energy: -12.303
tors. eta vs tors. theta energy: -19.829
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: 3
=====================================
Write number: 491
Temperature: 1.157143
Total energy: -302.407694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.407694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.474580 (E_RNA)
where:
Base-Base interactions energy: -220.466
where: short stacking energy: -87.316
Base-Backbone interact. energy: -0.698
local terms energy: -81.310484
where:
bonds (distance) C4'-P energy: -17.090
bonds (distance) P-C4' energy: -18.972
flat angles C4'-P-C4' energy: -14.076
flat angles P-C4'-P energy: -7.939
tors. eta vs tors. theta energy: -23.233
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: 7
=====================================
Write number: 491
Temperature: 1.221429
Total energy: -265.575705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.575705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.701548 (E_RNA)
where:
Base-Base interactions energy: -177.878
where: short stacking energy: -67.274
Base-Backbone interact. energy: 0.087
local terms energy: -87.910367
where:
bonds (distance) C4'-P energy: -18.705
bonds (distance) P-C4' energy: -18.056
flat angles C4'-P-C4' energy: -19.731
flat angles P-C4'-P energy: -13.203
tors. eta vs tors. theta energy: -18.215
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: 4
=====================================
Write number: 491
Temperature: 1.285714
Total energy: -253.848002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.848002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.964315 (E_RNA)
where:
Base-Base interactions energy: -184.459
where: short stacking energy: -63.277
Base-Backbone interact. energy: 4.073
local terms energy: -73.578131
where:
bonds (distance) C4'-P energy: -14.293
bonds (distance) P-C4' energy: -19.043
flat angles C4'-P-C4' energy: -14.425
flat angles P-C4'-P energy: -11.185
tors. eta vs tors. theta energy: -14.632
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 491
Temperature: 1.350000
Total energy: -282.453460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.453460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.645112 (E_RNA)
where:
Base-Base interactions energy: -209.347
where: short stacking energy: -82.123
Base-Backbone interact. energy: -0.460
local terms energy: -72.837893
where:
bonds (distance) C4'-P energy: -12.940
bonds (distance) P-C4' energy: -11.527
flat angles C4'-P-C4' energy: -18.598
flat angles P-C4'-P energy: -13.297
tors. eta vs tors. theta energy: -16.476
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 492
Temperature: 0.900000
Total energy: -350.185582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.185582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.198798 (E_RNA)
where:
Base-Base interactions energy: -251.365
where: short stacking energy: -97.394
Base-Backbone interact. energy: -0.538
local terms energy: -98.295862
where:
bonds (distance) C4'-P energy: -15.604
bonds (distance) P-C4' energy: -22.522
flat angles C4'-P-C4' energy: -20.173
flat angles P-C4'-P energy: -14.911
tors. eta vs tors. theta energy: -25.086
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: 6
=====================================
Write number: 492
Temperature: 0.964286
Total energy: -335.451251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.451251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.659625 (E_RNA)
where:
Base-Base interactions energy: -247.993
where: short stacking energy: -102.120
Base-Backbone interact. energy: -0.742
local terms energy: -86.924747
where:
bonds (distance) C4'-P energy: -16.789
bonds (distance) P-C4' energy: -16.313
flat angles C4'-P-C4' energy: -18.161
flat angles P-C4'-P energy: -11.124
tors. eta vs tors. theta energy: -24.538
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: 5
=====================================
Write number: 492
Temperature: 1.028571
Total energy: -319.554494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.554494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.557802 (E_RNA)
where:
Base-Base interactions energy: -235.854
where: short stacking energy: -90.857
Base-Backbone interact. energy: -0.554
local terms energy: -83.149920
where:
bonds (distance) C4'-P energy: -14.992
bonds (distance) P-C4' energy: -21.548
flat angles C4'-P-C4' energy: -18.005
flat angles P-C4'-P energy: -9.206
tors. eta vs tors. theta energy: -19.400
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: 492
Temperature: 1.092857
Total energy: -315.054368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.054368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.080585 (E_RNA)
where:
Base-Base interactions energy: -223.820
where: short stacking energy: -93.862
Base-Backbone interact. energy: -0.696
local terms energy: -90.563875
where:
bonds (distance) C4'-P energy: -17.564
bonds (distance) P-C4' energy: -19.686
flat angles C4'-P-C4' energy: -18.660
flat angles P-C4'-P energy: -11.132
tors. eta vs tors. theta energy: -23.521
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 492
Temperature: 1.157143
Total energy: -300.611404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.611404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.622247 (E_RNA)
where:
Base-Base interactions energy: -223.671
where: short stacking energy: -86.624
Base-Backbone interact. energy: -0.669
local terms energy: -76.282340
where:
bonds (distance) C4'-P energy: -12.137
bonds (distance) P-C4' energy: -18.393
flat angles C4'-P-C4' energy: -14.737
flat angles P-C4'-P energy: -11.553
tors. eta vs tors. theta energy: -19.463
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: 7
=====================================
Write number: 492
Temperature: 1.221429
Total energy: -264.419475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.419475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.526507 (E_RNA)
where:
Base-Base interactions energy: -180.257
where: short stacking energy: -70.818
Base-Backbone interact. energy: 0.616
local terms energy: -84.885540
where:
bonds (distance) C4'-P energy: -17.667
bonds (distance) P-C4' energy: -16.510
flat angles C4'-P-C4' energy: -17.731
flat angles P-C4'-P energy: -15.768
tors. eta vs tors. theta energy: -17.209
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: 8
=====================================
Write number: 492
Temperature: 1.285714
Total energy: -298.590008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.590008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.894005 (E_RNA)
where:
Base-Base interactions energy: -211.686
where: short stacking energy: -82.942
Base-Backbone interact. energy: -0.959
local terms energy: -86.249465
where:
bonds (distance) C4'-P energy: -16.868
bonds (distance) P-C4' energy: -17.526
flat angles C4'-P-C4' energy: -15.871
flat angles P-C4'-P energy: -12.433
tors. eta vs tors. theta energy: -23.552
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: 4
=====================================
Write number: 492
Temperature: 1.350000
Total energy: -247.031863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.031863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.332533 (E_RNA)
where:
Base-Base interactions energy: -172.600
where: short stacking energy: -57.694
Base-Backbone interact. energy: -0.015
local terms energy: -74.717878
where:
bonds (distance) C4'-P energy: -18.068
bonds (distance) P-C4' energy: -16.523
flat angles C4'-P-C4' energy: -11.659
flat angles P-C4'-P energy: -13.587
tors. eta vs tors. theta energy: -14.880
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: 1
=====================================
Write number: 493
Temperature: 0.900000
Total energy: -346.841562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.841562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.947086 (E_RNA)
where:
Base-Base interactions energy: -255.826
where: short stacking energy: -100.575
Base-Backbone interact. energy: -0.127
local terms energy: -90.993775
where:
bonds (distance) C4'-P energy: -16.301
bonds (distance) P-C4' energy: -18.477
flat angles C4'-P-C4' energy: -21.463
flat angles P-C4'-P energy: -10.784
tors. eta vs tors. theta energy: -23.968
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 493
Temperature: 0.964286
Total energy: -318.713257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.713257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.754815 (E_RNA)
where:
Base-Base interactions energy: -236.799
where: short stacking energy: -82.728
Base-Backbone interact. energy: -1.275
local terms energy: -80.680594
where:
bonds (distance) C4'-P energy: -10.506
bonds (distance) P-C4' energy: -20.593
flat angles C4'-P-C4' energy: -20.130
flat angles P-C4'-P energy: -11.423
tors. eta vs tors. theta energy: -18.029
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 493
Temperature: 1.028571
Total energy: -328.484060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.484060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.588444 (E_RNA)
where:
Base-Base interactions energy: -243.585
where: short stacking energy: -95.284
Base-Backbone interact. energy: 0.479
local terms energy: -85.482541
where:
bonds (distance) C4'-P energy: -16.518
bonds (distance) P-C4' energy: -18.091
flat angles C4'-P-C4' energy: -9.373
flat angles P-C4'-P energy: -16.265
tors. eta vs tors. theta energy: -25.236
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: 3
=====================================
Write number: 493
Temperature: 1.092857
Total energy: -313.979374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.979374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.041973 (E_RNA)
where:
Base-Base interactions energy: -214.337
where: short stacking energy: -81.217
Base-Backbone interact. energy: -0.606
local terms energy: -99.099155
where:
bonds (distance) C4'-P energy: -19.231
bonds (distance) P-C4' energy: -22.363
flat angles C4'-P-C4' energy: -16.125
flat angles P-C4'-P energy: -16.287
tors. eta vs tors. theta energy: -25.094
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: 2
=====================================
Write number: 493
Temperature: 1.157143
Total energy: -310.413350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.413350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.807981 (E_RNA)
where:
Base-Base interactions energy: -224.051
where: short stacking energy: -86.134
Base-Backbone interact. energy: -1.298
local terms energy: -85.459237
where:
bonds (distance) C4'-P energy: -18.476
bonds (distance) P-C4' energy: -21.850
flat angles C4'-P-C4' energy: -13.686
flat angles P-C4'-P energy: -10.569
tors. eta vs tors. theta energy: -20.878
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 493
Temperature: 1.221429
Total energy: -306.790469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.790469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.398981 (E_RNA)
where:
Base-Base interactions energy: -222.414
where: short stacking energy: -78.102
Base-Backbone interact. energy: -0.354
local terms energy: -84.630931
where:
bonds (distance) C4'-P energy: -12.884
bonds (distance) P-C4' energy: -14.097
flat angles C4'-P-C4' energy: -18.134
flat angles P-C4'-P energy: -14.475
tors. eta vs tors. theta energy: -25.041
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 493
Temperature: 1.285714
Total energy: -269.249578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.249578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.368634 (E_RNA)
where:
Base-Base interactions energy: -193.685
where: short stacking energy: -68.645
Base-Backbone interact. energy: 1.863
local terms energy: -77.546691
where:
bonds (distance) C4'-P energy: -17.036
bonds (distance) P-C4' energy: -14.151
flat angles C4'-P-C4' energy: -18.431
flat angles P-C4'-P energy: -13.134
tors. eta vs tors. theta energy: -14.795
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: 4
=====================================
Write number: 493
Temperature: 1.350000
Total energy: -256.536847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.536847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.660798 (E_RNA)
where:
Base-Base interactions energy: -186.402
where: short stacking energy: -64.736
Base-Backbone interact. energy: 1.829
local terms energy: -72.086999
where:
bonds (distance) C4'-P energy: -11.608
bonds (distance) P-C4' energy: -15.705
flat angles C4'-P-C4' energy: -16.569
flat angles P-C4'-P energy: -13.781
tors. eta vs tors. theta energy: -14.423
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 494
Temperature: 0.900000
Total energy: -344.135251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.135251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.256500 (E_RNA)
where:
Base-Base interactions energy: -248.818
where: short stacking energy: -100.307
Base-Backbone interact. energy: 0.056
local terms energy: -95.494526
where:
bonds (distance) C4'-P energy: -14.832
bonds (distance) P-C4' energy: -22.367
flat angles C4'-P-C4' energy: -20.844
flat angles P-C4'-P energy: -13.920
tors. eta vs tors. theta energy: -23.531
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: 5
=====================================
Write number: 494
Temperature: 0.964286
Total energy: -321.582724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.582724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.024637 (E_RNA)
where:
Base-Base interactions energy: -231.907
where: short stacking energy: -84.622
Base-Backbone interact. energy: -0.317
local terms energy: -89.800966
where:
bonds (distance) C4'-P energy: -20.802
bonds (distance) P-C4' energy: -18.835
flat angles C4'-P-C4' energy: -22.945
flat angles P-C4'-P energy: -7.245
tors. eta vs tors. theta energy: -19.975
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: 494
Temperature: 1.028571
Total energy: -319.840026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.840026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.944795 (E_RNA)
where:
Base-Base interactions energy: -228.802
where: short stacking energy: -86.174
Base-Backbone interact. energy: 0.566
local terms energy: -91.708931
where:
bonds (distance) C4'-P energy: -18.740
bonds (distance) P-C4' energy: -18.748
flat angles C4'-P-C4' energy: -18.211
flat angles P-C4'-P energy: -14.354
tors. eta vs tors. theta energy: -21.656
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: 3
=====================================
Write number: 494
Temperature: 1.092857
Total energy: -297.981367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.981367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.065545 (E_RNA)
where:
Base-Base interactions energy: -216.434
where: short stacking energy: -74.955
Base-Backbone interact. energy: -0.412
local terms energy: -81.220023
where:
bonds (distance) C4'-P energy: -16.417
bonds (distance) P-C4' energy: -17.654
flat angles C4'-P-C4' energy: -13.556
flat angles P-C4'-P energy: -11.597
tors. eta vs tors. theta energy: -21.995
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: 8
=====================================
Write number: 494
Temperature: 1.157143
Total energy: -311.606671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.606671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.635319 (E_RNA)
where:
Base-Base interactions energy: -229.773
where: short stacking energy: -88.635
Base-Backbone interact. energy: -0.599
local terms energy: -81.263865
where:
bonds (distance) C4'-P energy: -14.851
bonds (distance) P-C4' energy: -7.331
flat angles C4'-P-C4' energy: -20.060
flat angles P-C4'-P energy: -16.088
tors. eta vs tors. theta energy: -22.934
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 494
Temperature: 1.221429
Total energy: -299.675510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.675510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.768640 (E_RNA)
where:
Base-Base interactions energy: -222.143
where: short stacking energy: -91.134
Base-Backbone interact. energy: -0.816
local terms energy: -76.809388
where:
bonds (distance) C4'-P energy: -7.920
bonds (distance) P-C4' energy: -17.278
flat angles C4'-P-C4' energy: -17.640
flat angles P-C4'-P energy: -10.634
tors. eta vs tors. theta energy: -23.337
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 494
Temperature: 1.285714
Total energy: -254.415272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.415272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.494243 (E_RNA)
where:
Base-Base interactions energy: -183.704
where: short stacking energy: -63.861
Base-Backbone interact. energy: -0.964
local terms energy: -69.826144
where:
bonds (distance) C4'-P energy: -17.700
bonds (distance) P-C4' energy: -16.888
flat angles C4'-P-C4' energy: -14.611
flat angles P-C4'-P energy: -5.996
tors. eta vs tors. theta energy: -14.631
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 494
Temperature: 1.350000
Total energy: -259.532743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.532743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.755736 (E_RNA)
where:
Base-Base interactions energy: -183.476
where: short stacking energy: -72.236
Base-Backbone interact. energy: -0.735
local terms energy: -75.545246
where:
bonds (distance) C4'-P energy: -13.395
bonds (distance) P-C4' energy: -16.964
flat angles C4'-P-C4' energy: -17.163
flat angles P-C4'-P energy: -10.574
tors. eta vs tors. theta energy: -17.449
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 495
Temperature: 0.900000
Total energy: -336.598096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.598096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.830589 (E_RNA)
where:
Base-Base interactions energy: -236.961
where: short stacking energy: -90.760
Base-Backbone interact. energy: 1.246
local terms energy: -101.115427
where:
bonds (distance) C4'-P energy: -18.635
bonds (distance) P-C4' energy: -18.949
flat angles C4'-P-C4' energy: -22.675
flat angles P-C4'-P energy: -16.648
tors. eta vs tors. theta energy: -24.209
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 495
Temperature: 0.964286
Total energy: -324.403173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.403173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.645405 (E_RNA)
where:
Base-Base interactions energy: -237.473
where: short stacking energy: -90.238
Base-Backbone interact. energy: -0.370
local terms energy: -86.802703
where:
bonds (distance) C4'-P energy: -15.733
bonds (distance) P-C4' energy: -17.355
flat angles C4'-P-C4' energy: -15.641
flat angles P-C4'-P energy: -12.596
tors. eta vs tors. theta energy: -25.477
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 495
Temperature: 1.028571
Total energy: -324.370673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.370673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.524733 (E_RNA)
where:
Base-Base interactions energy: -235.875
where: short stacking energy: -85.502
Base-Backbone interact. energy: -0.284
local terms energy: -88.366348
where:
bonds (distance) C4'-P energy: -14.631
bonds (distance) P-C4' energy: -15.123
flat angles C4'-P-C4' energy: -22.428
flat angles P-C4'-P energy: -14.479
tors. eta vs tors. theta energy: -21.706
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 495
Temperature: 1.092857
Total energy: -312.171835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.171835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.359401 (E_RNA)
where:
Base-Base interactions energy: -222.322
where: short stacking energy: -84.625
Base-Backbone interact. energy: -0.488
local terms energy: -89.549362
where:
bonds (distance) C4'-P energy: -11.864
bonds (distance) P-C4' energy: -13.641
flat angles C4'-P-C4' energy: -22.444
flat angles P-C4'-P energy: -15.676
tors. eta vs tors. theta energy: -25.925
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 495
Temperature: 1.157143
Total energy: -286.599938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.599938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.868175 (E_RNA)
where:
Base-Base interactions energy: -196.136
where: short stacking energy: -73.924
Base-Backbone interact. energy: -0.368
local terms energy: -90.364933
where:
bonds (distance) C4'-P energy: -15.405
bonds (distance) P-C4' energy: -19.915
flat angles C4'-P-C4' energy: -18.179
flat angles P-C4'-P energy: -17.708
tors. eta vs tors. theta energy: -19.158
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 495
Temperature: 1.221429
Total energy: -299.510728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.510728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.657996 (E_RNA)
where:
Base-Base interactions energy: -217.490
where: short stacking energy: -84.483
Base-Backbone interact. energy: -0.628
local terms energy: -81.539334
where:
bonds (distance) C4'-P energy: -14.400
bonds (distance) P-C4' energy: -22.606
flat angles C4'-P-C4' energy: -14.049
flat angles P-C4'-P energy: -7.016
tors. eta vs tors. theta energy: -23.468
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 495
Temperature: 1.285714
Total energy: -269.556171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.556171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.706248 (E_RNA)
where:
Base-Base interactions energy: -193.149
where: short stacking energy: -68.676
Base-Backbone interact. energy: 3.800
local terms energy: -80.356656
where:
bonds (distance) C4'-P energy: -19.926
bonds (distance) P-C4' energy: -11.767
flat angles C4'-P-C4' energy: -17.702
flat angles P-C4'-P energy: -13.062
tors. eta vs tors. theta energy: -17.899
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: 4
=====================================
Write number: 495
Temperature: 1.350000
Total energy: -238.433704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.433704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.851429 (E_RNA)
where:
Base-Base interactions energy: -166.049
where: short stacking energy: -69.566
Base-Backbone interact. energy: 0.984
local terms energy: -73.786442
where:
bonds (distance) C4'-P energy: -13.705
bonds (distance) P-C4' energy: -18.625
flat angles C4'-P-C4' energy: -17.594
flat angles P-C4'-P energy: -8.244
tors. eta vs tors. theta energy: -15.618
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 496
Temperature: 0.900000
Total energy: -333.260995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.260995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.275989 (E_RNA)
where:
Base-Base interactions energy: -243.807
where: short stacking energy: -89.585
Base-Backbone interact. energy: -0.347
local terms energy: -89.122580
where:
bonds (distance) C4'-P energy: -15.229
bonds (distance) P-C4' energy: -17.078
flat angles C4'-P-C4' energy: -21.405
flat angles P-C4'-P energy: -14.347
tors. eta vs tors. theta energy: -21.063
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 496
Temperature: 0.964286
Total energy: -338.370906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.370906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.409125 (E_RNA)
where:
Base-Base interactions energy: -244.394
where: short stacking energy: -91.180
Base-Backbone interact. energy: -0.382
local terms energy: -93.633413
where:
bonds (distance) C4'-P energy: -15.861
bonds (distance) P-C4' energy: -21.708
flat angles C4'-P-C4' energy: -20.554
flat angles P-C4'-P energy: -12.684
tors. eta vs tors. theta energy: -22.826
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 496
Temperature: 1.028571
Total energy: -326.944499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.944499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.083889 (E_RNA)
where:
Base-Base interactions energy: -243.463
where: short stacking energy: -91.094
Base-Backbone interact. energy: -0.754
local terms energy: -82.866578
where:
bonds (distance) C4'-P energy: -18.283
bonds (distance) P-C4' energy: -13.789
flat angles C4'-P-C4' energy: -16.782
flat angles P-C4'-P energy: -11.338
tors. eta vs tors. theta energy: -22.674
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 496
Temperature: 1.092857
Total energy: -303.376636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.376636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.560429 (E_RNA)
where:
Base-Base interactions energy: -204.949
where: short stacking energy: -85.033
Base-Backbone interact. energy: -0.377
local terms energy: -98.234218
where:
bonds (distance) C4'-P energy: -19.795
bonds (distance) P-C4' energy: -19.686
flat angles C4'-P-C4' energy: -22.150
flat angles P-C4'-P energy: -13.573
tors. eta vs tors. theta energy: -23.031
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 496
Temperature: 1.157143
Total energy: -303.510276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.510276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.577849 (E_RNA)
where:
Base-Base interactions energy: -222.823
where: short stacking energy: -78.752
Base-Backbone interact. energy: -0.374
local terms energy: -80.381000
where:
bonds (distance) C4'-P energy: -15.537
bonds (distance) P-C4' energy: -13.654
flat angles C4'-P-C4' energy: -20.192
flat angles P-C4'-P energy: -11.300
tors. eta vs tors. theta energy: -19.698
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: 3
=====================================
Write number: 496
Temperature: 1.221429
Total energy: -289.641143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.641143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.219972 (E_RNA)
where:
Base-Base interactions energy: -204.274
where: short stacking energy: -78.440
Base-Backbone interact. energy: -0.721
local terms energy: -85.224665
where:
bonds (distance) C4'-P energy: -15.654
bonds (distance) P-C4' energy: -17.172
flat angles C4'-P-C4' energy: -21.284
flat angles P-C4'-P energy: -12.215
tors. eta vs tors. theta energy: -18.899
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: 7, replica: 4
=====================================
Write number: 496
Temperature: 1.285714
Total energy: -241.134602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.134602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.469487 (E_RNA)
where:
Base-Base interactions energy: -180.140
where: short stacking energy: -62.127
Base-Backbone interact. energy: -0.698
local terms energy: -60.631202
where:
bonds (distance) C4'-P energy: -7.201
bonds (distance) P-C4' energy: -12.659
flat angles C4'-P-C4' energy: -14.132
flat angles P-C4'-P energy: -11.666
tors. eta vs tors. theta energy: -14.972
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: 7
=====================================
Write number: 496
Temperature: 1.350000
Total energy: -246.800432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.800432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.070007 (E_RNA)
where:
Base-Base interactions energy: -172.122
where: short stacking energy: -64.317
Base-Backbone interact. energy: 0.611
local terms energy: -75.558757
where:
bonds (distance) C4'-P energy: -12.255
bonds (distance) P-C4' energy: -15.751
flat angles C4'-P-C4' energy: -20.636
flat angles P-C4'-P energy: -14.084
tors. eta vs tors. theta energy: -12.832
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 497
Temperature: 0.900000
Total energy: -331.516348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.516348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.562970 (E_RNA)
where:
Base-Base interactions energy: -242.919
where: short stacking energy: -94.751
Base-Backbone interact. energy: -0.761
local terms energy: -87.882856
where:
bonds (distance) C4'-P energy: -19.037
bonds (distance) P-C4' energy: -18.632
flat angles C4'-P-C4' energy: -12.005
flat angles P-C4'-P energy: -16.585
tors. eta vs tors. theta energy: -21.624
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 497
Temperature: 0.964286
Total energy: -349.918128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.918128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.948937 (E_RNA)
where:
Base-Base interactions energy: -250.932
where: short stacking energy: -96.655
Base-Backbone interact. energy: -0.360
local terms energy: -98.656492
where:
bonds (distance) C4'-P energy: -21.488
bonds (distance) P-C4' energy: -19.897
flat angles C4'-P-C4' energy: -23.335
flat angles P-C4'-P energy: -11.688
tors. eta vs tors. theta energy: -22.249
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 497
Temperature: 1.028571
Total energy: -329.943191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.943191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.951783 (E_RNA)
where:
Base-Base interactions energy: -237.404
where: short stacking energy: -87.457
Base-Backbone interact. energy: -0.318
local terms energy: -92.229713
where:
bonds (distance) C4'-P energy: -20.180
bonds (distance) P-C4' energy: -20.158
flat angles C4'-P-C4' energy: -21.279
flat angles P-C4'-P energy: -12.471
tors. eta vs tors. theta energy: -18.141
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: 2
=====================================
Write number: 497
Temperature: 1.092857
Total energy: -319.527728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.527728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.614831 (E_RNA)
where:
Base-Base interactions energy: -228.586
where: short stacking energy: -90.292
Base-Backbone interact. energy: -0.443
local terms energy: -90.585203
where:
bonds (distance) C4'-P energy: -17.697
bonds (distance) P-C4' energy: -21.767
flat angles C4'-P-C4' energy: -19.792
flat angles P-C4'-P energy: -10.492
tors. eta vs tors. theta energy: -20.837
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: 8
=====================================
Write number: 497
Temperature: 1.157143
Total energy: -302.884237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.884237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.909658 (E_RNA)
where:
Base-Base interactions energy: -207.375
where: short stacking energy: -78.745
Base-Backbone interact. energy: -1.288
local terms energy: -94.246949
where:
bonds (distance) C4'-P energy: -20.138
bonds (distance) P-C4' energy: -17.409
flat angles C4'-P-C4' energy: -21.745
flat angles P-C4'-P energy: -14.684
tors. eta vs tors. theta energy: -20.270
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: 497
Temperature: 1.221429
Total energy: -272.425251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.425251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.727103 (E_RNA)
where:
Base-Base interactions energy: -189.493
where: short stacking energy: -71.614
Base-Backbone interact. energy: -1.328
local terms energy: -81.905646
where:
bonds (distance) C4'-P energy: -19.417
bonds (distance) P-C4' energy: -17.913
flat angles C4'-P-C4' energy: -17.799
flat angles P-C4'-P energy: -12.862
tors. eta vs tors. theta energy: -13.916
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: 4
=====================================
Write number: 497
Temperature: 1.285714
Total energy: -260.507860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.507860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.552080 (E_RNA)
where:
Base-Base interactions energy: -196.717
where: short stacking energy: -75.950
Base-Backbone interact. energy: 0.114
local terms energy: -63.949087
where:
bonds (distance) C4'-P energy: -13.033
bonds (distance) P-C4' energy: -15.840
flat angles C4'-P-C4' energy: -12.218
flat angles P-C4'-P energy: -13.386
tors. eta vs tors. theta energy: -9.471
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: 7
=====================================
Write number: 497
Temperature: 1.350000
Total energy: -263.470670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.470670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.722530 (E_RNA)
where:
Base-Base interactions energy: -194.226
where: short stacking energy: -73.605
Base-Backbone interact. energy: 0.225
local terms energy: -69.721655
where:
bonds (distance) C4'-P energy: -12.960
bonds (distance) P-C4' energy: -14.636
flat angles C4'-P-C4' energy: -16.897
flat angles P-C4'-P energy: -13.713
tors. eta vs tors. theta energy: -11.516
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 498
Temperature: 0.900000
Total energy: -325.069379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.069379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.372024 (E_RNA)
where:
Base-Base interactions energy: -240.607
where: short stacking energy: -91.421
Base-Backbone interact. energy: -0.370
local terms energy: -84.395911
where:
bonds (distance) C4'-P energy: -17.828
bonds (distance) P-C4' energy: -17.914
flat angles C4'-P-C4' energy: -18.270
flat angles P-C4'-P energy: -11.047
tors. eta vs tors. theta energy: -19.337
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: 2, replica: 1
=====================================
Write number: 498
Temperature: 0.964286
Total energy: -343.638928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.638928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.655162 (E_RNA)
where:
Base-Base interactions energy: -243.406
where: short stacking energy: -95.387
Base-Backbone interact. energy: -0.786
local terms energy: -99.463277
where:
bonds (distance) C4'-P energy: -18.021
bonds (distance) P-C4' energy: -20.000
flat angles C4'-P-C4' energy: -22.358
flat angles P-C4'-P energy: -14.417
tors. eta vs tors. theta energy: -24.667
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: 2
=====================================
Write number: 498
Temperature: 1.028571
Total energy: -332.906975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.906975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.985781 (E_RNA)
where:
Base-Base interactions energy: -240.820
where: short stacking energy: -90.388
Base-Backbone interact. energy: -0.617
local terms energy: -91.549510
where:
bonds (distance) C4'-P energy: -20.763
bonds (distance) P-C4' energy: -20.172
flat angles C4'-P-C4' energy: -15.062
flat angles P-C4'-P energy: -13.692
tors. eta vs tors. theta energy: -21.860
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: 5
=====================================
Write number: 498
Temperature: 1.092857
Total energy: -315.643618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.643618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.691357 (E_RNA)
where:
Base-Base interactions energy: -217.045
where: short stacking energy: -93.927
Base-Backbone interact. energy: -0.773
local terms energy: -97.873105
where:
bonds (distance) C4'-P energy: -19.932
bonds (distance) P-C4' energy: -20.333
flat angles C4'-P-C4' energy: -23.378
flat angles P-C4'-P energy: -14.170
tors. eta vs tors. theta energy: -20.061
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: 498
Temperature: 1.157143
Total energy: -302.945095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.945095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.949706 (E_RNA)
where:
Base-Base interactions energy: -215.840
where: short stacking energy: -80.598
Base-Backbone interact. energy: -0.569
local terms energy: -86.541257
where:
bonds (distance) C4'-P energy: -13.862
bonds (distance) P-C4' energy: -20.662
flat angles C4'-P-C4' energy: -17.648
flat angles P-C4'-P energy: -13.764
tors. eta vs tors. theta energy: -20.606
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: 8
=====================================
Write number: 498
Temperature: 1.221429
Total energy: -291.535345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.535345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.607121 (E_RNA)
where:
Base-Base interactions energy: -203.658
where: short stacking energy: -75.938
Base-Backbone interact. energy: -0.546
local terms energy: -87.402849
where:
bonds (distance) C4'-P energy: -18.006
bonds (distance) P-C4' energy: -19.706
flat angles C4'-P-C4' energy: -20.979
flat angles P-C4'-P energy: -12.578
tors. eta vs tors. theta energy: -16.134
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: 7, replica: 7
=====================================
Write number: 498
Temperature: 1.285714
Total energy: -264.371289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.371289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.418113 (E_RNA)
where:
Base-Base interactions energy: -190.335
where: short stacking energy: -70.733
Base-Backbone interact. energy: -0.988
local terms energy: -73.095099
where:
bonds (distance) C4'-P energy: -9.179
bonds (distance) P-C4' energy: -13.884
flat angles C4'-P-C4' energy: -18.701
flat angles P-C4'-P energy: -15.091
tors. eta vs tors. theta energy: -16.239
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 498
Temperature: 1.350000
Total energy: -254.064038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.064038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.187426 (E_RNA)
where:
Base-Base interactions energy: -188.754
where: short stacking energy: -69.018
Base-Backbone interact. energy: 1.734
local terms energy: -67.167496
where:
bonds (distance) C4'-P energy: -8.186
bonds (distance) P-C4' energy: -20.624
flat angles C4'-P-C4' energy: -17.456
flat angles P-C4'-P energy: -12.043
tors. eta vs tors. theta energy: -8.859
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: 1, replica: 6
=====================================
Write number: 499
Temperature: 0.900000
Total energy: -330.504098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.504098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.834346 (E_RNA)
where:
Base-Base interactions energy: -233.300
where: short stacking energy: -88.163
Base-Backbone interact. energy: -0.348
local terms energy: -97.186618
where:
bonds (distance) C4'-P energy: -17.079
bonds (distance) P-C4' energy: -22.054
flat angles C4'-P-C4' energy: -23.308
flat angles P-C4'-P energy: -10.965
tors. eta vs tors. theta energy: -23.781
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: 2, replica: 2
=====================================
Write number: 499
Temperature: 0.964286
Total energy: -325.808716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.808716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.968742 (E_RNA)
where:
Base-Base interactions energy: -230.504
where: short stacking energy: -86.088
Base-Backbone interact. energy: -0.673
local terms energy: -94.791966
where:
bonds (distance) C4'-P energy: -20.022
bonds (distance) P-C4' energy: -20.042
flat angles C4'-P-C4' energy: -18.567
flat angles P-C4'-P energy: -13.975
tors. eta vs tors. theta energy: -22.186
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: 1
=====================================
Write number: 499
Temperature: 1.028571
Total energy: -327.079090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.079090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.142647 (E_RNA)
where:
Base-Base interactions energy: -235.900
where: short stacking energy: -88.772
Base-Backbone interact. energy: -0.479
local terms energy: -90.763709
where:
bonds (distance) C4'-P energy: -17.546
bonds (distance) P-C4' energy: -20.263
flat angles C4'-P-C4' energy: -19.551
flat angles P-C4'-P energy: -11.344
tors. eta vs tors. theta energy: -22.060
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: 5
=====================================
Write number: 499
Temperature: 1.092857
Total energy: -295.200303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.200303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.345928 (E_RNA)
where:
Base-Base interactions energy: -217.381
where: short stacking energy: -82.807
Base-Backbone interact. energy: -0.461
local terms energy: -77.503658
where:
bonds (distance) C4'-P energy: -16.483
bonds (distance) P-C4' energy: -19.654
flat angles C4'-P-C4' energy: -14.981
flat angles P-C4'-P energy: -10.869
tors. eta vs tors. theta energy: -15.516
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 499
Temperature: 1.157143
Total energy: -299.817589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.817589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.122285 (E_RNA)
where:
Base-Base interactions energy: -215.550
where: short stacking energy: -80.695
Base-Backbone interact. energy: -0.412
local terms energy: -84.160313
where:
bonds (distance) C4'-P energy: -16.333
bonds (distance) P-C4' energy: -10.632
flat angles C4'-P-C4' energy: -22.446
flat angles P-C4'-P energy: -13.503
tors. eta vs tors. theta energy: -21.247
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: 6, replica: 7
=====================================
Write number: 499
Temperature: 1.221429
Total energy: -271.235553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.235553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.334505 (E_RNA)
where:
Base-Base interactions energy: -191.827
where: short stacking energy: -71.503
Base-Backbone interact. energy: 2.325
local terms energy: -81.833050
where:
bonds (distance) C4'-P energy: -21.832
bonds (distance) P-C4' energy: -12.943
flat angles C4'-P-C4' energy: -20.456
flat angles P-C4'-P energy: -12.362
tors. eta vs tors. theta energy: -14.240
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: 8
=====================================
Write number: 499
Temperature: 1.285714
Total energy: -290.620924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.620924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.172199 (E_RNA)
where:
Base-Base interactions energy: -206.611
where: short stacking energy: -82.762
Base-Backbone interact. energy: -0.586
local terms energy: -83.974952
where:
bonds (distance) C4'-P energy: -17.376
bonds (distance) P-C4' energy: -18.464
flat angles C4'-P-C4' energy: -19.873
flat angles P-C4'-P energy: -9.847
tors. eta vs tors. theta energy: -18.415
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: 8, replica: 4
=====================================
Write number: 499
Temperature: 1.350000
Total energy: -248.858854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.858854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.903887 (E_RNA)
where:
Base-Base interactions energy: -180.063
where: short stacking energy: -67.549
Base-Backbone interact. energy: 0.359
local terms energy: -69.200007
where:
bonds (distance) C4'-P energy: -18.602
bonds (distance) P-C4' energy: -18.696
flat angles C4'-P-C4' energy: -11.673
flat angles P-C4'-P energy: -7.089
tors. eta vs tors. theta energy: -13.141
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 500
Temperature: 0.900000
Total energy: -332.133031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.133031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.392552 (E_RNA)
where:
Base-Base interactions energy: -231.715
where: short stacking energy: -89.803
Base-Backbone interact. energy: -0.893
local terms energy: -99.784470
where:
bonds (distance) C4'-P energy: -21.555
bonds (distance) P-C4' energy: -16.785
flat angles C4'-P-C4' energy: -21.007
flat angles P-C4'-P energy: -17.375
tors. eta vs tors. theta energy: -23.063
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: 2
=====================================
Write number: 500
Temperature: 0.964286
Total energy: -326.753588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.753588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.788046 (E_RNA)
where:
Base-Base interactions energy: -235.303
where: short stacking energy: -91.310
Base-Backbone interact. energy: 0.272
local terms energy: -91.756759
where:
bonds (distance) C4'-P energy: -18.201
bonds (distance) P-C4' energy: -19.532
flat angles C4'-P-C4' energy: -18.316
flat angles P-C4'-P energy: -12.916
tors. eta vs tors. theta energy: -22.792
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: 5
=====================================
Write number: 500
Temperature: 1.028571
Total energy: -315.101244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.101244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.398907 (E_RNA)
where:
Base-Base interactions energy: -222.750
where: short stacking energy: -79.170
Base-Backbone interact. energy: -0.711
local terms energy: -91.938172
where:
bonds (distance) C4'-P energy: -19.206
bonds (distance) P-C4' energy: -16.284
flat angles C4'-P-C4' energy: -21.500
flat angles P-C4'-P energy: -14.138
tors. eta vs tors. theta energy: -20.811
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 500
Temperature: 1.092857
Total energy: -322.151277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.151277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.248524 (E_RNA)
where:
Base-Base interactions energy: -234.635
where: short stacking energy: -97.898
Base-Backbone interact. energy: 0.375
local terms energy: -87.988915
where:
bonds (distance) C4'-P energy: -15.937
bonds (distance) P-C4' energy: -12.429
flat angles C4'-P-C4' energy: -22.156
flat angles P-C4'-P energy: -12.216
tors. eta vs tors. theta energy: -25.251
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: 3
=====================================
Write number: 500
Temperature: 1.157143
Total energy: -306.761294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.761294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.794149 (E_RNA)
where:
Base-Base interactions energy: -226.886
where: short stacking energy: -98.507
Base-Backbone interact. energy: -0.648
local terms energy: -79.260784
where:
bonds (distance) C4'-P energy: -13.315
bonds (distance) P-C4' energy: -16.129
flat angles C4'-P-C4' energy: -16.591
flat angles P-C4'-P energy: -8.956
tors. eta vs tors. theta energy: -24.270
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 500
Temperature: 1.221429
Total energy: -269.551121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.551121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.616688 (E_RNA)
where:
Base-Base interactions energy: -188.751
where: short stacking energy: -74.136
Base-Backbone interact. energy: 1.195
local terms energy: -82.060513
where:
bonds (distance) C4'-P energy: -15.830
bonds (distance) P-C4' energy: -16.453
flat angles C4'-P-C4' energy: -18.413
flat angles P-C4'-P energy: -14.259
tors. eta vs tors. theta energy: -17.106
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: 4
=====================================
Write number: 500
Temperature: 1.285714
Total energy: -273.809036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.809036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.011180 (E_RNA)
where:
Base-Base interactions energy: -203.823
where: short stacking energy: -83.015
Base-Backbone interact. energy: 0.612
local terms energy: -70.799750
where:
bonds (distance) C4'-P energy: -15.008
bonds (distance) P-C4' energy: -9.752
flat angles C4'-P-C4' energy: -16.115
flat angles P-C4'-P energy: -14.252
tors. eta vs tors. theta energy: -15.672
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 500
Temperature: 1.350000
Total energy: -261.956991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.956991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.136359 (E_RNA)
where:
Base-Base interactions energy: -187.183
where: short stacking energy: -67.661
Base-Backbone interact. energy: -0.650
local terms energy: -74.303602
where:
bonds (distance) C4'-P energy: -18.574
bonds (distance) P-C4' energy: -17.099
flat angles C4'-P-C4' energy: -14.796
flat angles P-C4'-P energy: -10.483
tors. eta vs tors. theta energy: -13.352
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: 6
=====================================
Write number: 501
Temperature: 0.900000
Total energy: -328.924639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.924639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.970198 (E_RNA)
where:
Base-Base interactions energy: -234.314
where: short stacking energy: -90.226
Base-Backbone interact. energy: -1.349
local terms energy: -93.307205
where:
bonds (distance) C4'-P energy: -15.887
bonds (distance) P-C4' energy: -23.216
flat angles C4'-P-C4' energy: -20.238
flat angles P-C4'-P energy: -13.043
tors. eta vs tors. theta energy: -20.924
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 501
Temperature: 0.964286
Total energy: -316.614073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.614073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.621648 (E_RNA)
where:
Base-Base interactions energy: -226.811
where: short stacking energy: -83.316
Base-Backbone interact. energy: -0.597
local terms energy: -89.213924
where:
bonds (distance) C4'-P energy: -17.301
bonds (distance) P-C4' energy: -21.035
flat angles C4'-P-C4' energy: -21.281
flat angles P-C4'-P energy: -11.498
tors. eta vs tors. theta energy: -18.099
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: 501
Temperature: 1.028571
Total energy: -316.781481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.781481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.289259 (E_RNA)
where:
Base-Base interactions energy: -231.597
where: short stacking energy: -87.555
Base-Backbone interact. energy: -0.916
local terms energy: -84.775472
where:
bonds (distance) C4'-P energy: -14.785
bonds (distance) P-C4' energy: -22.466
flat angles C4'-P-C4' energy: -14.686
flat angles P-C4'-P energy: -11.177
tors. eta vs tors. theta energy: -21.661
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 501
Temperature: 1.092857
Total energy: -307.300698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.300698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.512773 (E_RNA)
where:
Base-Base interactions energy: -222.676
where: short stacking energy: -85.847
Base-Backbone interact. energy: 2.143
local terms energy: -86.980514
where:
bonds (distance) C4'-P energy: -16.870
bonds (distance) P-C4' energy: -18.213
flat angles C4'-P-C4' energy: -17.478
flat angles P-C4'-P energy: -13.392
tors. eta vs tors. theta energy: -21.026
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: 3
=====================================
Write number: 501
Temperature: 1.157143
Total energy: -287.934872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.934872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.217992 (E_RNA)
where:
Base-Base interactions energy: -202.446
where: short stacking energy: -70.914
Base-Backbone interact. energy: -0.914
local terms energy: -84.858323
where:
bonds (distance) C4'-P energy: -14.544
bonds (distance) P-C4' energy: -16.037
flat angles C4'-P-C4' energy: -21.470
flat angles P-C4'-P energy: -15.066
tors. eta vs tors. theta energy: -17.741
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 501
Temperature: 1.221429
Total energy: -266.390869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.390869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.606960 (E_RNA)
where:
Base-Base interactions energy: -187.341
where: short stacking energy: -63.949
Base-Backbone interact. energy: -0.245
local terms energy: -79.020754
where:
bonds (distance) C4'-P energy: -19.224
bonds (distance) P-C4' energy: -14.159
flat angles C4'-P-C4' energy: -19.352
flat angles P-C4'-P energy: -15.153
tors. eta vs tors. theta energy: -11.133
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: 4
=====================================
Write number: 501
Temperature: 1.285714
Total energy: -264.329803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.329803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.508504 (E_RNA)
where:
Base-Base interactions energy: -193.483
where: short stacking energy: -66.316
Base-Backbone interact. energy: 0.045
local terms energy: -71.070135
where:
bonds (distance) C4'-P energy: -12.250
bonds (distance) P-C4' energy: -22.477
flat angles C4'-P-C4' energy: -11.885
flat angles P-C4'-P energy: -9.175
tors. eta vs tors. theta energy: -15.284
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: 8
=====================================
Write number: 501
Temperature: 1.350000
Total energy: -277.915300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.915300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.933773 (E_RNA)
where:
Base-Base interactions energy: -197.919
where: short stacking energy: -71.494
Base-Backbone interact. energy: -0.601
local terms energy: -79.413168
where:
bonds (distance) C4'-P energy: -10.770
bonds (distance) P-C4' energy: -21.420
flat angles C4'-P-C4' energy: -16.552
flat angles P-C4'-P energy: -14.824
tors. eta vs tors. theta energy: -15.848
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)
replica 6 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 1579665
moves confirmed later: 1753314
all moves confirmed: 3332979
percent of confirmed moves: 4.166224
current total energy: -307.441141
recalc. total energy: -307.441141
replica 5 ended at temp. level: 2, temp: 0.964286
for this replica:
moves confirmed at first: 1409174
moves confirmed later: 1549979
all moves confirmed: 2959153
percent of confirmed moves: 3.698941
current total energy: -284.444667
recalc. total energy: -284.444667
replica 2 ended at temp. level: 3, temp: 1.028571
for this replica:
moves confirmed at first: 1351194
moves confirmed later: 1477345
all moves confirmed: 2828539
percent of confirmed moves: 3.535674
current total energy: -305.520115
recalc. total energy: -305.520115
replica 1 ended at temp. level: 4, temp: 1.092857
for this replica:
moves confirmed at first: 1490107
moves confirmed later: 1652826
all moves confirmed: 3142933
percent of confirmed moves: 3.928666
current total energy: -287.496341
recalc. total energy: -287.496341
replica 7 ended at temp. level: 5, temp: 1.157143
for this replica:
moves confirmed at first: 1947110
moves confirmed later: 2191556
all moves confirmed: 4138666
percent of confirmed moves: 5.173332
current total energy: -243.160347
recalc. total energy: -243.160347
replica 3 ended at temp. level: 6, temp: 1.221429
for this replica:
moves confirmed at first: 1441207
moves confirmed later: 1589692
all moves confirmed: 3030899
percent of confirmed moves: 3.788624
current total energy: -230.712892
recalc. total energy: -230.712892
replica 8 ended at temp. level: 7, temp: 1.285714
for this replica:
moves confirmed at first: 1302137
moves confirmed later: 1413913
all moves confirmed: 2716050
percent of confirmed moves: 3.395062
current total energy: -255.306788
recalc. total energy: -255.306788
replica 4 ended at temp. level: 8, temp: 1.350000
for this replica:
moves confirmed at first: 1710508
moves confirmed later: 1948577
all moves confirmed: 3659085
percent of confirmed moves: 4.573856
current total energy: -229.497180
recalc. total energy: -229.497180
out arg RESULTS//1/Viral_RNA_Psedoknot-ab611c46_01
Time of doing 800000 iterations: 417.837 seconds