RNA models for: Demo2-23baa264 (Demo2)
GGCGCGGCACCGUCCGCGGAACAAACGG
n steps: 500 (~ n of SimRNA frames: 4000, curr n of frames 4000 = 100.0%) Dec. 24, 2023, 3:40 p.m.
The best score and representatives of up to five top clusters from your simulation:
- Best score Demo2-23baa264_sim_minE_TOTAL-000001_AA.pdb
- #1 cluster Demo2-23baa264_sim_thrs2.90A_clust01-000001_AA.pdb
The trajectory file for the simulation can be found here (the file might be > 1GB!).
The raw output files for each step of the pipeline can be found here
Best score model:
Demo2-23baa264Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
1st cluster representative:
Jmol._Canvas2D (Jmol) "jmolApplet1"[x]
/SimRNAweb/static/app/jsmol/j2s/core/package.js
-- required by ClazzNode ajax=false async=true
The log of the data processing.
Job log: 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/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-23baa264/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-23baa264/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
exiting function: void RNAStructure::createFromSequence(char *chainIds, char** chainSeqs)
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 = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 0.900
successfully initiated
initiating replica nr: 2
before entireStruct->initialize(input)
file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-23baa264/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-23baa264/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
exiting function: void RNAStructure::createFromSequence(char *chainIds, char** chainSeqs)
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 = 8000000
trajectory write in every 16000 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/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-23baa264/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-23baa264/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
exiting function: void RNAStructure::createFromSequence(char *chainIds, char** chainSeqs)
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 = 8000000
trajectory write in every 16000 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/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-23baa264/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-23baa264/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
exiting function: void RNAStructure::createFromSequence(char *chainIds, char** chainSeqs)
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 = 8000000
trajectory write in every 16000 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/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-23baa264/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-23baa264/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
exiting function: void RNAStructure::createFromSequence(char *chainIds, char** chainSeqs)
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 = 8000000
trajectory write in every 16000 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/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-23baa264/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-23baa264/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
exiting function: void RNAStructure::createFromSequence(char *chainIds, char** chainSeqs)
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 = 8000000
trajectory write in every 16000 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/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-23baa264/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-23baa264/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
exiting function: void RNAStructure::createFromSequence(char *chainIds, char** chainSeqs)
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 = 8000000
trajectory write in every 16000 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/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-23baa264/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-23baa264/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
exiting function: void RNAStructure::createFromSequence(char *chainIds, char** chainSeqs)
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 = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.350
successfully initiated
.calculating
program compiled for parallel execution of replicas in Replica Exchange MC method
program can utilize maximum as many CPU cores as replicas, in this case: 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: -223.868853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.868853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.196497 (E_RNA)
where:
Base-Base interactions energy: -149.563
where: short stacking energy: -67.431
Base-Backbone interact. energy: -0.261
local terms energy: -77.372500
where:
bonds (distance) C4'-P energy: -16.213
bonds (distance) P-C4' energy: -21.733
flat angles C4'-P-C4' energy: -21.975
flat angles P-C4'-P energy: -6.192
tors. eta vs tors. theta energy: -11.259
Dist. restrs. and SS energy: 3.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.964286
Total energy: -282.825916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.825916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.478988 (E_RNA)
where:
Base-Base interactions energy: -200.174
where: short stacking energy: -81.873
Base-Backbone interact. energy: -0.136
local terms energy: -87.168431
where:
bonds (distance) C4'-P energy: -17.036
bonds (distance) P-C4' energy: -19.753
flat angles C4'-P-C4' energy: -18.027
flat angles P-C4'-P energy: -14.965
tors. eta vs tors. theta energy: -17.387
Dist. restrs. and SS energy: 4.653 (S_DIST_RNA)
chem. 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: -255.572286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.572286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.063630 (E_RNA)
where:
Base-Base interactions energy: -191.489
where: short stacking energy: -65.678
Base-Backbone interact. energy: 3.048
local terms energy: -72.622310
where:
bonds (distance) C4'-P energy: -14.685
bonds (distance) P-C4' energy: -14.944
flat angles C4'-P-C4' energy: -20.604
flat angles P-C4'-P energy: -11.272
tors. eta vs tors. theta energy: -11.117
Dist. restrs. and SS energy: 5.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.092857
Total energy: -176.037740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.037740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.230723 (E_RNA)
where:
Base-Base interactions energy: -112.155
where: short stacking energy: -53.386
Base-Backbone interact. energy: 1.505
local terms energy: -72.580576
where:
bonds (distance) C4'-P energy: -17.546
bonds (distance) P-C4' energy: -17.866
flat angles C4'-P-C4' energy: -14.126
flat angles P-C4'-P energy: -11.560
tors. eta vs tors. theta energy: -11.483
Dist. restrs. and SS energy: 7.193 (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: 2
Temperature: 1.157143
Total energy: -206.505170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.505170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.366777 (E_RNA)
where:
Base-Base interactions energy: -139.333
where: short stacking energy: -56.440
Base-Backbone interact. energy: -1.281
local terms energy: -68.753582
where:
bonds (distance) C4'-P energy: -14.164
bonds (distance) P-C4' energy: -14.474
flat angles C4'-P-C4' energy: -16.851
flat angles P-C4'-P energy: -11.630
tors. eta vs tors. theta energy: -11.635
Dist. restrs. and SS energy: 2.862 (S_DIST_RNA)
chem. 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: -183.439575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.439575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.360041 (E_RNA)
where:
Base-Base interactions energy: -114.183
where: short stacking energy: -51.253
Base-Backbone interact. energy: -0.155
local terms energy: -75.021622
where:
bonds (distance) C4'-P energy: -15.241
bonds (distance) P-C4' energy: -20.989
flat angles C4'-P-C4' energy: -18.005
flat angles P-C4'-P energy: -6.995
tors. eta vs tors. theta energy: -13.791
Dist. restrs. and SS energy: 5.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.285714
Total energy: -192.794056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.794056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.077831 (E_RNA)
where:
Base-Base interactions energy: -136.976
where: short stacking energy: -54.067
Base-Backbone interact. energy: 1.246
local terms energy: -68.348186
where:
bonds (distance) C4'-P energy: -14.686
bonds (distance) P-C4' energy: -19.024
flat angles C4'-P-C4' energy: -19.162
flat angles P-C4'-P energy: -8.190
tors. eta vs tors. theta energy: -7.286
Dist. restrs. and SS energy: 11.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -122.264217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.264217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.594403 (E_RNA)
where:
Base-Base interactions energy: -84.321
where: short stacking energy: -29.580
Base-Backbone interact. energy: 0.394
local terms energy: -45.667894
where:
bonds (distance) C4'-P energy: -14.201
bonds (distance) P-C4' energy: -16.445
flat angles C4'-P-C4' energy: -7.734
flat angles P-C4'-P energy: -9.441
tors. eta vs tors. theta energy: 2.152
Dist. restrs. and SS energy: 7.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -236.920474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.920474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.158159 (E_RNA)
where:
Base-Base interactions energy: -159.666
where: short stacking energy: -57.159
Base-Backbone interact. energy: -0.440
local terms energy: -78.052256
where:
bonds (distance) C4'-P energy: -16.388
bonds (distance) P-C4' energy: -21.125
flat angles C4'-P-C4' energy: -22.593
flat angles P-C4'-P energy: -7.652
tors. eta vs tors. theta energy: -10.295
Dist. restrs. and SS energy: 1.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 3
Temperature: 0.964286
Total energy: -308.349481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.349481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.625276 (E_RNA)
where:
Base-Base interactions energy: -213.380
where: short stacking energy: -88.531
Base-Backbone interact. energy: 0.164
local terms energy: -95.409581
where:
bonds (distance) C4'-P energy: -22.460
bonds (distance) P-C4' energy: -19.224
flat angles C4'-P-C4' energy: -20.769
flat angles P-C4'-P energy: -10.603
tors. eta vs tors. theta energy: -22.354
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: 2
=====================================
Write number: 3
Temperature: 1.028571
Total energy: -280.420816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.420816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.591545 (E_RNA)
where:
Base-Base interactions energy: -191.401
where: short stacking energy: -77.047
Base-Backbone interact. energy: -0.773
local terms energy: -92.417656
where:
bonds (distance) C4'-P energy: -15.489
bonds (distance) P-C4' energy: -18.584
flat angles C4'-P-C4' energy: -20.885
flat angles P-C4'-P energy: -16.326
tors. eta vs tors. theta energy: -21.134
Dist. restrs. and SS energy: 4.171 (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: 3
Temperature: 1.092857
Total energy: -262.993713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.993713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.935603 (E_RNA)
where:
Base-Base interactions energy: -181.577
where: short stacking energy: -78.388
Base-Backbone interact. energy: -1.390
local terms energy: -81.968167
where:
bonds (distance) C4'-P energy: -18.225
bonds (distance) P-C4' energy: -12.925
flat angles C4'-P-C4' energy: -20.271
flat angles P-C4'-P energy: -11.795
tors. eta vs tors. theta energy: -18.752
Dist. restrs. and SS energy: 1.942 (S_DIST_RNA)
chem. 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: -245.885767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.885767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.755090 (E_RNA)
where:
Base-Base interactions energy: -162.074
where: short stacking energy: -71.357
Base-Backbone interact. energy: -0.935
local terms energy: -85.746612
where:
bonds (distance) C4'-P energy: -19.008
bonds (distance) P-C4' energy: -17.455
flat angles C4'-P-C4' energy: -20.647
flat angles P-C4'-P energy: -12.111
tors. eta vs tors. theta energy: -16.526
Dist. restrs. and SS energy: 2.869 (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: 7
=====================================
Write number: 3
Temperature: 1.221429
Total energy: -214.950312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.950312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.472712 (E_RNA)
where:
Base-Base interactions energy: -143.567
where: short stacking energy: -60.295
Base-Backbone interact. energy: -0.211
local terms energy: -80.695171
where:
bonds (distance) C4'-P energy: -22.208
bonds (distance) P-C4' energy: -19.571
flat angles C4'-P-C4' energy: -15.329
flat angles P-C4'-P energy: -11.467
tors. eta vs tors. theta energy: -12.119
Dist. restrs. and SS energy: 9.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 3
Temperature: 1.285714
Total energy: -223.818814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.818814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.183338 (E_RNA)
where:
Base-Base interactions energy: -143.219
where: short stacking energy: -56.089
Base-Backbone interact. energy: -0.410
local terms energy: -84.554455
where:
bonds (distance) C4'-P energy: -18.524
bonds (distance) P-C4' energy: -22.014
flat angles C4'-P-C4' energy: -18.998
flat angles P-C4'-P energy: -12.894
tors. eta vs tors. theta energy: -12.125
Dist. restrs. and SS energy: 4.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -153.563110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.563110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.724305 (E_RNA)
where:
Base-Base interactions energy: -103.202
where: short stacking energy: -35.227
Base-Backbone interact. energy: -1.629
local terms energy: -56.893864
where:
bonds (distance) C4'-P energy: -11.792
bonds (distance) P-C4' energy: -20.843
flat angles C4'-P-C4' energy: -13.783
flat angles P-C4'-P energy: -11.756
tors. eta vs tors. theta energy: 1.280
Dist. restrs. and SS energy: 8.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -325.004293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.004293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.083811 (E_RNA)
where:
Base-Base interactions energy: -234.599
where: short stacking energy: -94.030
Base-Backbone interact. energy: 0.335
local terms energy: -90.819569
where:
bonds (distance) C4'-P energy: -17.998
bonds (distance) P-C4' energy: -22.243
flat angles C4'-P-C4' energy: -18.260
flat angles P-C4'-P energy: -11.733
tors. eta vs tors. theta energy: -20.586
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 4
Temperature: 0.964286
Total energy: -215.716431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.716431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.314917 (E_RNA)
where:
Base-Base interactions energy: -142.131
where: short stacking energy: -55.231
Base-Backbone interact. energy: -1.165
local terms energy: -75.019459
where:
bonds (distance) C4'-P energy: -17.642
bonds (distance) P-C4' energy: -21.133
flat angles C4'-P-C4' energy: -17.105
flat angles P-C4'-P energy: -10.074
tors. eta vs tors. theta energy: -9.065
Dist. restrs. and SS energy: 2.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 4
Temperature: 1.028571
Total energy: -276.777955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.777955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.404741 (E_RNA)
where:
Base-Base interactions energy: -185.785
where: short stacking energy: -75.437
Base-Backbone interact. energy: 1.175
local terms energy: -92.794963
where:
bonds (distance) C4'-P energy: -17.671
bonds (distance) P-C4' energy: -20.559
flat angles C4'-P-C4' energy: -22.312
flat angles P-C4'-P energy: -10.949
tors. eta vs tors. theta energy: -21.304
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 4
Temperature: 1.092857
Total energy: -285.536783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.536783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.480195 (E_RNA)
where:
Base-Base interactions energy: -200.787
where: short stacking energy: -84.366
Base-Backbone interact. energy: -0.717
local terms energy: -84.976278
where:
bonds (distance) C4'-P energy: -22.029
bonds (distance) P-C4' energy: -18.424
flat angles C4'-P-C4' energy: -13.570
flat angles P-C4'-P energy: -8.037
tors. eta vs tors. theta energy: -22.916
Dist. restrs. and SS energy: 0.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 4
Temperature: 1.157143
Total energy: -237.121522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.121522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.124363 (E_RNA)
where:
Base-Base interactions energy: -157.051
where: short stacking energy: -70.217
Base-Backbone interact. energy: -0.067
local terms energy: -85.006347
where:
bonds (distance) C4'-P energy: -15.307
bonds (distance) P-C4' energy: -20.224
flat angles C4'-P-C4' energy: -18.299
flat angles P-C4'-P energy: -12.496
tors. eta vs tors. theta energy: -18.681
Dist. restrs. and SS energy: 5.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 4
Temperature: 1.221429
Total energy: -251.786066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.786066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.808754 (E_RNA)
where:
Base-Base interactions energy: -182.122
where: short stacking energy: -63.769
Base-Backbone interact. energy: -0.215
local terms energy: -79.472527
where:
bonds (distance) C4'-P energy: -16.599
bonds (distance) P-C4' energy: -19.760
flat angles C4'-P-C4' energy: -14.748
flat angles P-C4'-P energy: -12.984
tors. eta vs tors. theta energy: -15.382
Dist. restrs. and SS energy: 10.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 4
Temperature: 1.285714
Total energy: -246.723108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.723108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.349459 (E_RNA)
where:
Base-Base interactions energy: -177.721
where: short stacking energy: -69.356
Base-Backbone interact. energy: 0.239
local terms energy: -74.867606
where:
bonds (distance) C4'-P energy: -16.383
bonds (distance) P-C4' energy: -19.226
flat angles C4'-P-C4' energy: -12.517
flat angles P-C4'-P energy: -11.893
tors. eta vs tors. theta energy: -14.849
Dist. restrs. and SS energy: 5.626 (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: 8
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -240.435921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.435921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.570441 (E_RNA)
where:
Base-Base interactions energy: -177.611
where: short stacking energy: -65.092
Base-Backbone interact. energy: -0.886
local terms energy: -62.073710
where:
bonds (distance) C4'-P energy: -7.080
bonds (distance) P-C4' energy: -17.546
flat angles C4'-P-C4' energy: -19.736
flat angles P-C4'-P energy: -9.975
tors. eta vs tors. theta energy: -7.738
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -327.865335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.865335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.923222 (E_RNA)
where:
Base-Base interactions energy: -227.624
where: short stacking energy: -91.641
Base-Backbone interact. energy: 0.633
local terms energy: -100.932443
where:
bonds (distance) C4'-P energy: -18.933
bonds (distance) P-C4' energy: -23.998
flat angles C4'-P-C4' energy: -23.864
flat angles P-C4'-P energy: -10.973
tors. eta vs tors. theta energy: -23.164
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 5
Temperature: 0.964286
Total energy: -279.354091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.354091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.776987 (E_RNA)
where:
Base-Base interactions energy: -189.432
where: short stacking energy: -80.224
Base-Backbone interact. energy: -0.156
local terms energy: -90.188667
where:
bonds (distance) C4'-P energy: -17.883
bonds (distance) P-C4' energy: -19.563
flat angles C4'-P-C4' energy: -19.189
flat angles P-C4'-P energy: -14.750
tors. eta vs tors. theta energy: -18.804
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: 3, replica: 1
=====================================
Write number: 5
Temperature: 1.028571
Total energy: -232.278521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.278521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.922629 (E_RNA)
where:
Base-Base interactions energy: -154.868
where: short stacking energy: -64.317
Base-Backbone interact. energy: -0.830
local terms energy: -81.224924
where:
bonds (distance) C4'-P energy: -15.757
bonds (distance) P-C4' energy: -18.716
flat angles C4'-P-C4' energy: -21.438
flat angles P-C4'-P energy: -11.972
tors. eta vs tors. theta energy: -13.342
Dist. restrs. and SS energy: 4.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 5
Temperature: 1.092857
Total energy: -290.906784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.906784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.082225 (E_RNA)
where:
Base-Base interactions energy: -205.940
where: short stacking energy: -81.207
Base-Backbone interact. energy: -0.233
local terms energy: -84.908727
where:
bonds (distance) C4'-P energy: -13.962
bonds (distance) P-C4' energy: -19.588
flat angles C4'-P-C4' energy: -18.829
flat angles P-C4'-P energy: -12.224
tors. eta vs tors. theta energy: -20.306
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 5
Temperature: 1.157143
Total energy: -256.531972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.531972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.888662 (E_RNA)
where:
Base-Base interactions energy: -177.515
where: short stacking energy: -73.477
Base-Backbone interact. energy: 0.533
local terms energy: -81.906887
where:
bonds (distance) C4'-P energy: -17.649
bonds (distance) P-C4' energy: -18.773
flat angles C4'-P-C4' energy: -19.758
flat angles P-C4'-P energy: -9.463
tors. eta vs tors. theta energy: -16.265
Dist. restrs. and SS energy: 2.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 5
Temperature: 1.221429
Total energy: -264.166685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.166685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.980496 (E_RNA)
where:
Base-Base interactions energy: -185.601
where: short stacking energy: -69.428
Base-Backbone interact. energy: -1.375
local terms energy: -83.005031
where:
bonds (distance) C4'-P energy: -12.347
bonds (distance) P-C4' energy: -17.958
flat angles C4'-P-C4' energy: -16.519
flat angles P-C4'-P energy: -17.880
tors. eta vs tors. theta energy: -18.300
Dist. restrs. and SS energy: 5.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 5
Temperature: 1.285714
Total energy: -239.657532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.657532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.023797 (E_RNA)
where:
Base-Base interactions energy: -159.207
where: short stacking energy: -60.022
Base-Backbone interact. energy: -0.408
local terms energy: -84.408820
where:
bonds (distance) C4'-P energy: -11.754
bonds (distance) P-C4' energy: -21.648
flat angles C4'-P-C4' energy: -21.008
flat angles P-C4'-P energy: -13.517
tors. eta vs tors. theta energy: -16.482
Dist. restrs. and SS energy: 4.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -237.557702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.557702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.936357 (E_RNA)
where:
Base-Base interactions energy: -166.010
where: short stacking energy: -61.986
Base-Backbone interact. energy: -0.679
local terms energy: -71.247127
where:
bonds (distance) C4'-P energy: -21.025
bonds (distance) P-C4' energy: -18.042
flat angles C4'-P-C4' energy: -12.224
flat angles P-C4'-P energy: -9.723
tors. eta vs tors. theta energy: -10.233
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: 1, replica: 3
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -324.567351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.567351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.710817 (E_RNA)
where:
Base-Base interactions energy: -227.086
where: short stacking energy: -91.575
Base-Backbone interact. energy: -1.129
local terms energy: -96.496639
where:
bonds (distance) C4'-P energy: -20.403
bonds (distance) P-C4' energy: -18.776
flat angles C4'-P-C4' energy: -21.260
flat angles P-C4'-P energy: -14.595
tors. eta vs tors. theta energy: -21.462
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 6
Temperature: 0.964286
Total energy: -297.710683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.710683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.755438 (E_RNA)
where:
Base-Base interactions energy: -217.717
where: short stacking energy: -87.447
Base-Backbone interact. energy: -0.047
local terms energy: -79.991757
where:
bonds (distance) C4'-P energy: -17.717
bonds (distance) P-C4' energy: -16.432
flat angles C4'-P-C4' energy: -18.312
flat angles P-C4'-P energy: -11.716
tors. eta vs tors. theta energy: -15.815
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: 5
=====================================
Write number: 6
Temperature: 1.028571
Total energy: -293.051512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.051512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.711481 (E_RNA)
where:
Base-Base interactions energy: -207.358
where: short stacking energy: -80.152
Base-Backbone interact. energy: -0.067
local terms energy: -86.285915
where:
bonds (distance) C4'-P energy: -15.319
bonds (distance) P-C4' energy: -17.749
flat angles C4'-P-C4' energy: -20.792
flat angles P-C4'-P energy: -12.750
tors. eta vs tors. theta energy: -19.675
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 6
Temperature: 1.092857
Total energy: -230.236985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.236985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.102087 (E_RNA)
where:
Base-Base interactions energy: -159.187
where: short stacking energy: -60.449
Base-Backbone interact. energy: -0.253
local terms energy: -71.662170
where:
bonds (distance) C4'-P energy: -9.045
bonds (distance) P-C4' energy: -22.318
flat angles C4'-P-C4' energy: -19.388
flat angles P-C4'-P energy: -14.431
tors. eta vs tors. theta energy: -6.481
Dist. restrs. and SS energy: 0.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 6
Temperature: 1.157143
Total energy: -278.157538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.157538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.302606 (E_RNA)
where:
Base-Base interactions energy: -185.689
where: short stacking energy: -70.717
Base-Backbone interact. energy: -0.414
local terms energy: -92.199143
where:
bonds (distance) C4'-P energy: -19.931
bonds (distance) P-C4' energy: -21.045
flat angles C4'-P-C4' energy: -20.347
flat angles P-C4'-P energy: -12.166
tors. eta vs tors. theta energy: -18.711
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: 4
=====================================
Write number: 6
Temperature: 1.221429
Total energy: -252.349576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.349576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.315400 (E_RNA)
where:
Base-Base interactions energy: -181.578
where: short stacking energy: -65.871
Base-Backbone interact. energy: 0.202
local terms energy: -71.939503
where:
bonds (distance) C4'-P energy: -13.307
bonds (distance) P-C4' energy: -17.745
flat angles C4'-P-C4' energy: -15.190
flat angles P-C4'-P energy: -7.322
tors. eta vs tors. theta energy: -18.375
Dist. restrs. and SS energy: 0.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 6
Temperature: 1.285714
Total energy: -241.721755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.721755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.786439 (E_RNA)
where:
Base-Base interactions energy: -164.422
where: short stacking energy: -62.664
Base-Backbone interact. energy: -0.516
local terms energy: -83.848367
where:
bonds (distance) C4'-P energy: -19.683
bonds (distance) P-C4' energy: -22.162
flat angles C4'-P-C4' energy: -11.695
flat angles P-C4'-P energy: -16.026
tors. eta vs tors. theta energy: -14.281
Dist. restrs. and SS energy: 7.065 (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: 6
Temperature: 1.350000
Total energy: -244.167045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.167045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.717626 (E_RNA)
where:
Base-Base interactions energy: -171.314
where: short stacking energy: -67.860
Base-Backbone interact. energy: -0.389
local terms energy: -73.014824
where:
bonds (distance) C4'-P energy: -17.314
bonds (distance) P-C4' energy: -9.411
flat angles C4'-P-C4' energy: -17.626
flat angles P-C4'-P energy: -8.647
tors. eta vs tors. theta energy: -20.016
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -324.795156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.795156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.840764 (E_RNA)
where:
Base-Base interactions energy: -231.818
where: short stacking energy: -92.884
Base-Backbone interact. energy: -0.215
local terms energy: -92.808338
where:
bonds (distance) C4'-P energy: -15.611
bonds (distance) P-C4' energy: -22.814
flat angles C4'-P-C4' energy: -20.951
flat angles P-C4'-P energy: -12.809
tors. eta vs tors. theta energy: -20.623
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: 7
Temperature: 0.964286
Total energy: -287.620422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.620422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.892275 (E_RNA)
where:
Base-Base interactions energy: -197.876
where: short stacking energy: -83.937
Base-Backbone interact. energy: -1.009
local terms energy: -92.007167
where:
bonds (distance) C4'-P energy: -18.679
bonds (distance) P-C4' energy: -18.722
flat angles C4'-P-C4' energy: -21.091
flat angles P-C4'-P energy: -12.391
tors. eta vs tors. theta energy: -21.124
Dist. restrs. and SS energy: 3.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 7
Temperature: 1.028571
Total energy: -306.613401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.613401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.024170 (E_RNA)
where:
Base-Base interactions energy: -211.886
where: short stacking energy: -81.796
Base-Backbone interact. energy: -1.654
local terms energy: -93.484118
where:
bonds (distance) C4'-P energy: -21.745
bonds (distance) P-C4' energy: -18.156
flat angles C4'-P-C4' energy: -19.102
flat angles P-C4'-P energy: -13.503
tors. eta vs tors. theta energy: -20.978
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 7
Temperature: 1.092857
Total energy: -288.198445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.198445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.198445 (E_RNA)
where:
Base-Base interactions energy: -211.226
where: short stacking energy: -83.395
Base-Backbone interact. energy: -0.666
local terms energy: -76.307072
where:
bonds (distance) C4'-P energy: -13.949
bonds (distance) P-C4' energy: -17.072
flat angles C4'-P-C4' energy: -18.329
flat angles P-C4'-P energy: -12.133
tors. eta vs tors. theta energy: -14.824
Dist. restrs. and SS energy: 0.000 (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: 7
Temperature: 1.157143
Total energy: -263.989449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.989449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.997569 (E_RNA)
where:
Base-Base interactions energy: -182.554
where: short stacking energy: -79.939
Base-Backbone interact. energy: -0.471
local terms energy: -81.972415
where:
bonds (distance) C4'-P energy: -20.274
bonds (distance) P-C4' energy: -19.728
flat angles C4'-P-C4' energy: -14.019
flat angles P-C4'-P energy: -11.468
tors. eta vs tors. theta energy: -16.485
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: 6, replica: 4
=====================================
Write number: 7
Temperature: 1.221429
Total energy: -264.048405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.048405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.292165 (E_RNA)
where:
Base-Base interactions energy: -177.349
where: short stacking energy: -72.188
Base-Backbone interact. energy: -1.358
local terms energy: -89.585071
where:
bonds (distance) C4'-P energy: -20.514
bonds (distance) P-C4' energy: -19.460
flat angles C4'-P-C4' energy: -18.337
flat angles P-C4'-P energy: -12.924
tors. eta vs tors. theta energy: -18.349
Dist. restrs. and SS energy: 4.244 (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: 7
=====================================
Write number: 7
Temperature: 1.285714
Total energy: -252.584944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.584944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.514697 (E_RNA)
where:
Base-Base interactions energy: -189.991
where: short stacking energy: -72.160
Base-Backbone interact. energy: -0.067
local terms energy: -68.457128
where:
bonds (distance) C4'-P energy: -10.210
bonds (distance) P-C4' energy: -17.966
flat angles C4'-P-C4' energy: -16.864
flat angles P-C4'-P energy: -10.673
tors. eta vs tors. theta energy: -12.744
Dist. restrs. and SS energy: 5.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -274.798313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.798313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.318932 (E_RNA)
where:
Base-Base interactions energy: -192.879
where: short stacking energy: -77.931
Base-Backbone interact. energy: -0.615
local terms energy: -81.825050
where:
bonds (distance) C4'-P energy: -10.090
bonds (distance) P-C4' energy: -17.590
flat angles C4'-P-C4' energy: -22.443
flat angles P-C4'-P energy: -10.311
tors. eta vs tors. theta energy: -21.390
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -303.733283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.733283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.666711 (E_RNA)
where:
Base-Base interactions energy: -209.811
where: short stacking energy: -94.707
Base-Backbone interact. energy: -0.675
local terms energy: -96.180693
where:
bonds (distance) C4'-P energy: -20.075
bonds (distance) P-C4' energy: -23.110
flat angles C4'-P-C4' energy: -19.497
flat angles P-C4'-P energy: -15.320
tors. eta vs tors. theta energy: -18.178
Dist. restrs. and SS energy: 2.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 8
Temperature: 0.964286
Total energy: -320.460916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.460916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.547852 (E_RNA)
where:
Base-Base interactions energy: -218.109
where: short stacking energy: -96.166
Base-Backbone interact. energy: -0.547
local terms energy: -101.891905
where:
bonds (distance) C4'-P energy: -21.318
bonds (distance) P-C4' energy: -18.722
flat angles C4'-P-C4' energy: -20.109
flat angles P-C4'-P energy: -15.180
tors. eta vs tors. theta energy: -26.562
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: 6
=====================================
Write number: 8
Temperature: 1.028571
Total energy: -295.721897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.721897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.809400 (E_RNA)
where:
Base-Base interactions energy: -209.213
where: short stacking energy: -78.373
Base-Backbone interact. energy: -0.914
local terms energy: -85.682329
where:
bonds (distance) C4'-P energy: -17.463
bonds (distance) P-C4' energy: -19.653
flat angles C4'-P-C4' energy: -16.535
flat angles P-C4'-P energy: -12.392
tors. eta vs tors. theta energy: -19.639
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 8
Temperature: 1.092857
Total energy: -293.374808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.374808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.657600 (E_RNA)
where:
Base-Base interactions energy: -211.996
where: short stacking energy: -87.461
Base-Backbone interact. energy: -0.035
local terms energy: -81.626710
where:
bonds (distance) C4'-P energy: -10.240
bonds (distance) P-C4' energy: -18.890
flat angles C4'-P-C4' energy: -17.077
flat angles P-C4'-P energy: -12.051
tors. eta vs tors. theta energy: -23.369
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: 5, replica: 1
=====================================
Write number: 8
Temperature: 1.157143
Total energy: -257.895519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.895519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.156529 (E_RNA)
where:
Base-Base interactions energy: -182.741
where: short stacking energy: -68.809
Base-Backbone interact. energy: -0.846
local terms energy: -76.569587
where:
bonds (distance) C4'-P energy: -15.559
bonds (distance) P-C4' energy: -21.476
flat angles C4'-P-C4' energy: -15.489
flat angles P-C4'-P energy: -12.794
tors. eta vs tors. theta energy: -11.252
Dist. restrs. and SS energy: 2.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 8
Temperature: 1.221429
Total energy: -254.174972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.174972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.551463 (E_RNA)
where:
Base-Base interactions energy: -180.131
where: short stacking energy: -62.222
Base-Backbone interact. energy: -0.794
local terms energy: -73.626281
where:
bonds (distance) C4'-P energy: -17.518
bonds (distance) P-C4' energy: -20.766
flat angles C4'-P-C4' energy: -10.937
flat angles P-C4'-P energy: -9.540
tors. eta vs tors. theta energy: -14.866
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: 8
=====================================
Write number: 8
Temperature: 1.285714
Total energy: -276.463613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.463613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.725564 (E_RNA)
where:
Base-Base interactions energy: -203.200
where: short stacking energy: -69.441
Base-Backbone interact. energy: -1.135
local terms energy: -72.390433
where:
bonds (distance) C4'-P energy: -14.641
bonds (distance) P-C4' energy: -21.289
flat angles C4'-P-C4' energy: -10.034
flat angles P-C4'-P energy: -13.717
tors. eta vs tors. theta energy: -12.709
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -257.716980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.716980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.972154 (E_RNA)
where:
Base-Base interactions energy: -179.495
where: short stacking energy: -64.426
Base-Backbone interact. energy: -0.027
local terms energy: -78.450754
where:
bonds (distance) C4'-P energy: -22.602
bonds (distance) P-C4' energy: -8.881
flat angles C4'-P-C4' energy: -14.410
flat angles P-C4'-P energy: -16.697
tors. eta vs tors. theta energy: -15.861
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: 5
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -311.097713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.097713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.514947 (E_RNA)
where:
Base-Base interactions energy: -220.764
where: short stacking energy: -83.379
Base-Backbone interact. energy: -0.125
local terms energy: -94.626491
where:
bonds (distance) C4'-P energy: -19.500
bonds (distance) P-C4' energy: -21.038
flat angles C4'-P-C4' energy: -22.417
flat angles P-C4'-P energy: -10.117
tors. eta vs tors. theta energy: -21.554
Dist. restrs. and SS energy: 4.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 9
Temperature: 0.964286
Total energy: -300.267061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.267061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.667206 (E_RNA)
where:
Base-Base interactions energy: -209.164
where: short stacking energy: -79.642
Base-Backbone interact. energy: -0.227
local terms energy: -91.276563
where:
bonds (distance) C4'-P energy: -21.973
bonds (distance) P-C4' energy: -19.638
flat angles C4'-P-C4' energy: -19.431
flat angles P-C4'-P energy: -14.306
tors. eta vs tors. theta energy: -15.928
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: 3, replica: 3
=====================================
Write number: 9
Temperature: 1.028571
Total energy: -304.322961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.322961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.444607 (E_RNA)
where:
Base-Base interactions energy: -206.862
where: short stacking energy: -86.751
Base-Backbone interact. energy: -1.527
local terms energy: -96.055037
where:
bonds (distance) C4'-P energy: -19.008
bonds (distance) P-C4' energy: -19.741
flat angles C4'-P-C4' energy: -16.415
flat angles P-C4'-P energy: -14.649
tors. eta vs tors. theta energy: -26.242
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: 9
Temperature: 1.092857
Total energy: -254.666480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.666480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.360512 (E_RNA)
where:
Base-Base interactions energy: -179.529
where: short stacking energy: -68.309
Base-Backbone interact. energy: 0.620
local terms energy: -76.451192
where:
bonds (distance) C4'-P energy: -19.409
bonds (distance) P-C4' energy: -21.328
flat angles C4'-P-C4' energy: -11.181
flat angles P-C4'-P energy: -11.090
tors. eta vs tors. theta energy: -13.444
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 9
Temperature: 1.157143
Total energy: -295.432778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.432778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.525083 (E_RNA)
where:
Base-Base interactions energy: -206.872
where: short stacking energy: -79.521
Base-Backbone interact. energy: 1.004
local terms energy: -89.657839
where:
bonds (distance) C4'-P energy: -15.292
bonds (distance) P-C4' energy: -21.792
flat angles C4'-P-C4' energy: -20.106
flat angles P-C4'-P energy: -18.016
tors. eta vs tors. theta energy: -14.452
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: 8
=====================================
Write number: 9
Temperature: 1.221429
Total energy: -291.817364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.817364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.863150 (E_RNA)
where:
Base-Base interactions energy: -204.542
where: short stacking energy: -71.050
Base-Backbone interact. energy: -0.741
local terms energy: -86.579688
where:
bonds (distance) C4'-P energy: -19.616
bonds (distance) P-C4' energy: -18.927
flat angles C4'-P-C4' energy: -14.691
flat angles P-C4'-P energy: -15.319
tors. eta vs tors. theta energy: -18.027
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: 9
Temperature: 1.285714
Total energy: -261.701172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.701172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.679018 (E_RNA)
where:
Base-Base interactions energy: -186.221
where: short stacking energy: -77.949
Base-Backbone interact. energy: -0.501
local terms energy: -75.956030
where:
bonds (distance) C4'-P energy: -14.089
bonds (distance) P-C4' energy: -17.578
flat angles C4'-P-C4' energy: -18.542
flat angles P-C4'-P energy: -11.316
tors. eta vs tors. theta energy: -14.431
Dist. restrs. and SS energy: 0.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -274.642717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.642717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.895064 (E_RNA)
where:
Base-Base interactions energy: -194.731
where: short stacking energy: -74.484
Base-Backbone interact. energy: -0.058
local terms energy: -80.106166
where:
bonds (distance) C4'-P energy: -15.460
bonds (distance) P-C4' energy: -15.874
flat angles C4'-P-C4' energy: -14.936
flat angles P-C4'-P energy: -14.042
tors. eta vs tors. theta energy: -19.794
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: 5
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -315.247256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.247256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.520814 (E_RNA)
where:
Base-Base interactions energy: -223.153
where: short stacking energy: -82.807
Base-Backbone interact. energy: -0.487
local terms energy: -91.880731
where:
bonds (distance) C4'-P energy: -19.960
bonds (distance) P-C4' energy: -19.412
flat angles C4'-P-C4' energy: -19.895
flat angles P-C4'-P energy: -14.344
tors. eta vs tors. theta energy: -18.270
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: 2, replica: 6
=====================================
Write number: 10
Temperature: 0.964286
Total energy: -309.787900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.787900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.817921 (E_RNA)
where:
Base-Base interactions energy: -222.106
where: short stacking energy: -89.355
Base-Backbone interact. energy: -0.029
local terms energy: -87.682206
where:
bonds (distance) C4'-P energy: -17.750
bonds (distance) P-C4' energy: -16.644
flat angles C4'-P-C4' energy: -18.825
flat angles P-C4'-P energy: -15.499
tors. eta vs tors. theta energy: -18.965
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: 1
=====================================
Write number: 10
Temperature: 1.028571
Total energy: -274.561291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.561291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.328274 (E_RNA)
where:
Base-Base interactions energy: -187.131
where: short stacking energy: -77.172
Base-Backbone interact. energy: -0.104
local terms energy: -88.093325
where:
bonds (distance) C4'-P energy: -17.058
bonds (distance) P-C4' energy: -22.166
flat angles C4'-P-C4' energy: -16.416
flat angles P-C4'-P energy: -16.975
tors. eta vs tors. theta energy: -15.477
Dist. restrs. and SS energy: 0.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 10
Temperature: 1.092857
Total energy: -308.673148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.673148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.877540 (E_RNA)
where:
Base-Base interactions energy: -212.098
where: short stacking energy: -77.858
Base-Backbone interact. energy: -0.122
local terms energy: -96.657312
where:
bonds (distance) C4'-P energy: -22.037
bonds (distance) P-C4' energy: -19.642
flat angles C4'-P-C4' energy: -19.686
flat angles P-C4'-P energy: -11.212
tors. eta vs tors. theta energy: -24.080
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: 8
=====================================
Write number: 10
Temperature: 1.157143
Total energy: -306.320921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.320921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.430097 (E_RNA)
where:
Base-Base interactions energy: -215.921
where: short stacking energy: -85.866
Base-Backbone interact. energy: -0.695
local terms energy: -89.813868
where:
bonds (distance) C4'-P energy: -18.259
bonds (distance) P-C4' energy: -18.316
flat angles C4'-P-C4' energy: -16.907
flat angles P-C4'-P energy: -14.738
tors. eta vs tors. theta energy: -21.595
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: 2
=====================================
Write number: 10
Temperature: 1.221429
Total energy: -278.147805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.147805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.270088 (E_RNA)
where:
Base-Base interactions energy: -192.344
where: short stacking energy: -74.667
Base-Backbone interact. energy: -0.012
local terms energy: -85.913823
where:
bonds (distance) C4'-P energy: -11.600
bonds (distance) P-C4' energy: -20.867
flat angles C4'-P-C4' energy: -20.195
flat angles P-C4'-P energy: -12.708
tors. eta vs tors. theta energy: -20.544
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: 7
=====================================
Write number: 10
Temperature: 1.285714
Total energy: -296.641243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.641243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.817393 (E_RNA)
where:
Base-Base interactions energy: -220.422
where: short stacking energy: -91.298
Base-Backbone interact. energy: 0.133
local terms energy: -76.528488
where:
bonds (distance) C4'-P energy: -13.846
bonds (distance) P-C4' energy: -14.657
flat angles C4'-P-C4' energy: -15.793
flat angles P-C4'-P energy: -9.659
tors. eta vs tors. theta energy: -22.574
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: 8, replica: 4
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -250.387713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.387713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.500153 (E_RNA)
where:
Base-Base interactions energy: -179.271
where: short stacking energy: -75.549
Base-Backbone interact. energy: -0.807
local terms energy: -72.422352
where:
bonds (distance) C4'-P energy: -17.724
bonds (distance) P-C4' energy: -15.608
flat angles C4'-P-C4' energy: -17.026
flat angles P-C4'-P energy: -8.063
tors. eta vs tors. theta energy: -14.001
Dist. restrs. and SS energy: 2.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -313.018283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.018283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.248886 (E_RNA)
where:
Base-Base interactions energy: -219.583
where: short stacking energy: -92.803
Base-Backbone interact. energy: -1.032
local terms energy: -92.633594
where:
bonds (distance) C4'-P energy: -15.958
bonds (distance) P-C4' energy: -20.034
flat angles C4'-P-C4' energy: -21.146
flat angles P-C4'-P energy: -15.446
tors. eta vs tors. theta energy: -20.050
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 11
Temperature: 0.964286
Total energy: -334.453879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.453879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.513383 (E_RNA)
where:
Base-Base interactions energy: -237.101
where: short stacking energy: -91.025
Base-Backbone interact. energy: 5.057
local terms energy: -102.469825
where:
bonds (distance) C4'-P energy: -18.574
bonds (distance) P-C4' energy: -23.651
flat angles C4'-P-C4' energy: -21.614
flat angles P-C4'-P energy: -14.836
tors. eta vs tors. theta energy: -23.795
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 11
Temperature: 1.028571
Total energy: -269.524044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.524044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.499287 (E_RNA)
where:
Base-Base interactions energy: -191.860
where: short stacking energy: -75.486
Base-Backbone interact. energy: -0.272
local terms energy: -81.367837
where:
bonds (distance) C4'-P energy: -21.053
bonds (distance) P-C4' energy: -19.798
flat angles C4'-P-C4' energy: -11.438
flat angles P-C4'-P energy: -13.799
tors. eta vs tors. theta energy: -15.280
Dist. restrs. and SS energy: 3.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 11
Temperature: 1.092857
Total energy: -328.311157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.311157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.396326 (E_RNA)
where:
Base-Base interactions energy: -237.522
where: short stacking energy: -96.796
Base-Backbone interact. energy: -0.787
local terms energy: -90.087111
where:
bonds (distance) C4'-P energy: -15.989
bonds (distance) P-C4' energy: -14.279
flat angles C4'-P-C4' energy: -22.497
flat angles P-C4'-P energy: -11.777
tors. eta vs tors. theta energy: -25.545
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: 8
=====================================
Write number: 11
Temperature: 1.157143
Total energy: -313.414815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.414815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.468878 (E_RNA)
where:
Base-Base interactions energy: -221.059
where: short stacking energy: -97.565
Base-Backbone interact. energy: -0.941
local terms energy: -91.468593
where:
bonds (distance) C4'-P energy: -17.931
bonds (distance) P-C4' energy: -16.024
flat angles C4'-P-C4' energy: -17.976
flat angles P-C4'-P energy: -15.716
tors. eta vs tors. theta energy: -23.822
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 11
Temperature: 1.221429
Total energy: -310.541025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.541025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.647269 (E_RNA)
where:
Base-Base interactions energy: -230.317
where: short stacking energy: -89.125
Base-Backbone interact. energy: -0.471
local terms energy: -79.859136
where:
bonds (distance) C4'-P energy: -14.996
bonds (distance) P-C4' energy: -13.606
flat angles C4'-P-C4' energy: -18.451
flat angles P-C4'-P energy: -13.352
tors. eta vs tors. theta energy: -19.454
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: 2
=====================================
Write number: 11
Temperature: 1.285714
Total energy: -271.981602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.981602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.060048 (E_RNA)
where:
Base-Base interactions energy: -190.131
where: short stacking energy: -80.820
Base-Backbone interact. energy: 1.859
local terms energy: -83.788426
where:
bonds (distance) C4'-P energy: -16.744
bonds (distance) P-C4' energy: -21.996
flat angles C4'-P-C4' energy: -13.344
flat angles P-C4'-P energy: -13.146
tors. eta vs tors. theta energy: -18.560
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: 4
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -241.389418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.389418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.501742 (E_RNA)
where:
Base-Base interactions energy: -169.267
where: short stacking energy: -68.722
Base-Backbone interact. energy: 3.066
local terms energy: -75.301191
where:
bonds (distance) C4'-P energy: -20.420
bonds (distance) P-C4' energy: -15.542
flat angles C4'-P-C4' energy: -14.822
flat angles P-C4'-P energy: -8.425
tors. eta vs tors. theta energy: -16.091
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: 6
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -346.489761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.489761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.521521 (E_RNA)
where:
Base-Base interactions energy: -246.047
where: short stacking energy: -99.659
Base-Backbone interact. energy: -0.290
local terms energy: -100.183911
where:
bonds (distance) C4'-P energy: -21.541
bonds (distance) P-C4' energy: -22.144
flat angles C4'-P-C4' energy: -19.915
flat angles P-C4'-P energy: -14.279
tors. eta vs tors. theta energy: -22.305
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: 12
Temperature: 0.964286
Total energy: -316.392304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.392304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.612963 (E_RNA)
where:
Base-Base interactions energy: -227.730
where: short stacking energy: -88.219
Base-Backbone interact. energy: -0.702
local terms energy: -88.181269
where:
bonds (distance) C4'-P energy: -19.745
bonds (distance) P-C4' energy: -20.213
flat angles C4'-P-C4' energy: -17.867
flat angles P-C4'-P energy: -11.038
tors. eta vs tors. theta energy: -19.319
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 12
Temperature: 1.028571
Total energy: -333.508210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.508210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.646416 (E_RNA)
where:
Base-Base interactions energy: -240.085
where: short stacking energy: -92.276
Base-Backbone interact. energy: -0.631
local terms energy: -92.930552
where:
bonds (distance) C4'-P energy: -20.785
bonds (distance) P-C4' energy: -17.782
flat angles C4'-P-C4' energy: -18.004
flat angles P-C4'-P energy: -12.625
tors. eta vs tors. theta energy: -23.734
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 12
Temperature: 1.092857
Total energy: -279.319769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.319769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.838427 (E_RNA)
where:
Base-Base interactions energy: -199.753
where: short stacking energy: -79.797
Base-Backbone interact. energy: -0.121
local terms energy: -82.964326
where:
bonds (distance) C4'-P energy: -19.135
bonds (distance) P-C4' energy: -18.264
flat angles C4'-P-C4' energy: -17.112
flat angles P-C4'-P energy: -9.526
tors. eta vs tors. theta energy: -18.927
Dist. restrs. and SS energy: 3.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 12
Temperature: 1.157143
Total energy: -313.209749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.209749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.269377 (E_RNA)
where:
Base-Base interactions energy: -224.960
where: short stacking energy: -95.569
Base-Backbone interact. energy: -0.169
local terms energy: -88.140132
where:
bonds (distance) C4'-P energy: -18.958
bonds (distance) P-C4' energy: -12.362
flat angles C4'-P-C4' energy: -19.441
flat angles P-C4'-P energy: -12.721
tors. eta vs tors. theta energy: -24.658
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: 7
=====================================
Write number: 12
Temperature: 1.221429
Total energy: -308.207497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.207497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.266893 (E_RNA)
where:
Base-Base interactions energy: -223.441
where: short stacking energy: -83.235
Base-Backbone interact. energy: -0.562
local terms energy: -84.263888
where:
bonds (distance) C4'-P energy: -21.450
bonds (distance) P-C4' energy: -17.301
flat angles C4'-P-C4' energy: -18.536
flat angles P-C4'-P energy: -8.559
tors. eta vs tors. theta energy: -18.418
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 12
Temperature: 1.285714
Total energy: -263.578136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.578136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.808358 (E_RNA)
where:
Base-Base interactions energy: -186.501
where: short stacking energy: -80.865
Base-Backbone interact. energy: -0.457
local terms energy: -76.850422
where:
bonds (distance) C4'-P energy: -15.565
bonds (distance) P-C4' energy: -17.152
flat angles C4'-P-C4' energy: -18.989
flat angles P-C4'-P energy: -11.688
tors. eta vs tors. theta energy: -13.457
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -237.930422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.930422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.283671 (E_RNA)
where:
Base-Base interactions energy: -160.579
where: short stacking energy: -69.728
Base-Backbone interact. energy: -0.613
local terms energy: -80.091783
where:
bonds (distance) C4'-P energy: -20.234
bonds (distance) P-C4' energy: -17.656
flat angles C4'-P-C4' energy: -22.244
flat angles P-C4'-P energy: -5.859
tors. eta vs tors. theta energy: -14.099
Dist. restrs. and SS energy: 3.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -342.025442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.025442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.087504 (E_RNA)
where:
Base-Base interactions energy: -240.862
where: short stacking energy: -94.999
Base-Backbone interact. energy: -0.509
local terms energy: -100.716652
where:
bonds (distance) C4'-P energy: -20.722
bonds (distance) P-C4' energy: -18.275
flat angles C4'-P-C4' energy: -22.957
flat angles P-C4'-P energy: -12.850
tors. eta vs tors. theta energy: -25.912
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: 13
Temperature: 0.964286
Total energy: -343.420323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.420323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.648551 (E_RNA)
where:
Base-Base interactions energy: -245.330
where: short stacking energy: -95.173
Base-Backbone interact. energy: 1.183
local terms energy: -99.501305
where:
bonds (distance) C4'-P energy: -21.267
bonds (distance) P-C4' energy: -18.405
flat angles C4'-P-C4' energy: -20.123
flat angles P-C4'-P energy: -15.232
tors. eta vs tors. theta energy: -24.474
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 13
Temperature: 1.028571
Total energy: -306.402033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.402033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.609250 (E_RNA)
where:
Base-Base interactions energy: -223.482
where: short stacking energy: -85.099
Base-Backbone interact. energy: 1.768
local terms energy: -84.894825
where:
bonds (distance) C4'-P energy: -16.691
bonds (distance) P-C4' energy: -20.098
flat angles C4'-P-C4' energy: -12.783
flat angles P-C4'-P energy: -13.784
tors. eta vs tors. theta energy: -21.539
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: 8
=====================================
Write number: 13
Temperature: 1.092857
Total energy: -319.991110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.991110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.073589 (E_RNA)
where:
Base-Base interactions energy: -235.988
where: short stacking energy: -89.068
Base-Backbone interact. energy: 0.657
local terms energy: -84.742754
where:
bonds (distance) C4'-P energy: -16.888
bonds (distance) P-C4' energy: -19.572
flat angles C4'-P-C4' energy: -15.398
flat angles P-C4'-P energy: -13.681
tors. eta vs tors. theta energy: -19.204
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 13
Temperature: 1.157143
Total energy: -269.743068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.743068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.470565 (E_RNA)
where:
Base-Base interactions energy: -194.442
where: short stacking energy: -72.563
Base-Backbone interact. energy: -0.682
local terms energy: -75.347162
where:
bonds (distance) C4'-P energy: -15.252
bonds (distance) P-C4' energy: -19.045
flat angles C4'-P-C4' energy: -13.184
flat angles P-C4'-P energy: -11.524
tors. eta vs tors. theta energy: -16.342
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 13
Temperature: 1.221429
Total energy: -315.244750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.244750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.284962 (E_RNA)
where:
Base-Base interactions energy: -231.875
where: short stacking energy: -86.812
Base-Backbone interact. energy: 0.525
local terms energy: -83.935026
where:
bonds (distance) C4'-P energy: -14.699
bonds (distance) P-C4' energy: -16.079
flat angles C4'-P-C4' energy: -20.716
flat angles P-C4'-P energy: -9.969
tors. eta vs tors. theta energy: -22.472
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 13
Temperature: 1.285714
Total energy: -281.724646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.724646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.016433 (E_RNA)
where:
Base-Base interactions energy: -196.498
where: short stacking energy: -75.252
Base-Backbone interact. energy: -1.270
local terms energy: -84.248968
where:
bonds (distance) C4'-P energy: -16.010
bonds (distance) P-C4' energy: -17.554
flat angles C4'-P-C4' energy: -15.600
flat angles P-C4'-P energy: -13.310
tors. eta vs tors. theta energy: -21.775
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -211.343818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.343818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.707823 (E_RNA)
where:
Base-Base interactions energy: -149.855
where: short stacking energy: -53.545
Base-Backbone interact. energy: 2.089
local terms energy: -69.941633
where:
bonds (distance) C4'-P energy: -18.833
bonds (distance) P-C4' energy: -20.573
flat angles C4'-P-C4' energy: -15.507
flat angles P-C4'-P energy: -11.929
tors. eta vs tors. theta energy: -3.099
Dist. restrs. and SS energy: 6.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -347.067336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.067336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.067336 (E_RNA)
where:
Base-Base interactions energy: -243.777
where: short stacking energy: -96.916
Base-Backbone interact. energy: -0.439
local terms energy: -102.852126
where:
bonds (distance) C4'-P energy: -20.878
bonds (distance) P-C4' energy: -21.527
flat angles C4'-P-C4' energy: -21.265
flat angles P-C4'-P energy: -14.682
tors. eta vs tors. theta energy: -24.501
Dist. restrs. and SS energy: 0.000 (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: 14
Temperature: 0.964286
Total energy: -341.468007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.468007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.564757 (E_RNA)
where:
Base-Base interactions energy: -243.798
where: short stacking energy: -103.137
Base-Backbone interact. energy: -0.513
local terms energy: -97.253184
where:
bonds (distance) C4'-P energy: -17.144
bonds (distance) P-C4' energy: -22.455
flat angles C4'-P-C4' energy: -19.783
flat angles P-C4'-P energy: -13.895
tors. eta vs tors. theta energy: -23.976
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: 14
Temperature: 1.028571
Total energy: -330.472681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.472681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.473912 (E_RNA)
where:
Base-Base interactions energy: -235.993
where: short stacking energy: -87.892
Base-Backbone interact. energy: -0.595
local terms energy: -93.886665
where:
bonds (distance) C4'-P energy: -15.244
bonds (distance) P-C4' energy: -22.527
flat angles C4'-P-C4' energy: -17.175
flat angles P-C4'-P energy: -15.487
tors. eta vs tors. theta energy: -23.454
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 14
Temperature: 1.092857
Total energy: -288.605757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.605757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.970201 (E_RNA)
where:
Base-Base interactions energy: -208.943
where: short stacking energy: -83.360
Base-Backbone interact. energy: 2.086
local terms energy: -82.113383
where:
bonds (distance) C4'-P energy: -20.982
bonds (distance) P-C4' energy: -18.274
flat angles C4'-P-C4' energy: -15.022
flat angles P-C4'-P energy: -4.180
tors. eta vs tors. theta energy: -23.656
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 14
Temperature: 1.157143
Total energy: -308.739789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.739789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.821936 (E_RNA)
where:
Base-Base interactions energy: -222.672
where: short stacking energy: -87.558
Base-Backbone interact. energy: 0.028
local terms energy: -86.178025
where:
bonds (distance) C4'-P energy: -17.173
bonds (distance) P-C4' energy: -12.363
flat angles C4'-P-C4' energy: -22.513
flat angles P-C4'-P energy: -13.727
tors. eta vs tors. theta energy: -20.403
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: 1
=====================================
Write number: 14
Temperature: 1.221429
Total energy: -251.420228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.420228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.010446 (E_RNA)
where:
Base-Base interactions energy: -189.430
where: short stacking energy: -71.898
Base-Backbone interact. energy: 1.955
local terms energy: -65.535049
where:
bonds (distance) C4'-P energy: -11.669
bonds (distance) P-C4' energy: -18.124
flat angles C4'-P-C4' energy: -12.195
flat angles P-C4'-P energy: -12.197
tors. eta vs tors. theta energy: -11.350
Dist. restrs. and SS energy: 1.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 14
Temperature: 1.285714
Total energy: -297.608042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.608042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.754418 (E_RNA)
where:
Base-Base interactions energy: -214.758
where: short stacking energy: -78.210
Base-Backbone interact. energy: -0.074
local terms energy: -82.922901
where:
bonds (distance) C4'-P energy: -13.253
bonds (distance) P-C4' energy: -16.129
flat angles C4'-P-C4' energy: -17.443
flat angles P-C4'-P energy: -14.592
tors. eta vs tors. theta energy: -21.507
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: 4
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -239.834193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.834193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.471362 (E_RNA)
where:
Base-Base interactions energy: -163.343
where: short stacking energy: -66.016
Base-Backbone interact. energy: 0.313
local terms energy: -82.441653
where:
bonds (distance) C4'-P energy: -18.999
bonds (distance) P-C4' energy: -17.409
flat angles C4'-P-C4' energy: -16.768
flat angles P-C4'-P energy: -12.743
tors. eta vs tors. theta energy: -16.522
Dist. restrs. and SS energy: 5.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -345.840845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.840845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.852334 (E_RNA)
where:
Base-Base interactions energy: -249.956
where: short stacking energy: -104.411
Base-Backbone interact. energy: -0.408
local terms energy: -95.487939
where:
bonds (distance) C4'-P energy: -19.150
bonds (distance) P-C4' energy: -17.827
flat angles C4'-P-C4' energy: -17.270
flat angles P-C4'-P energy: -15.665
tors. eta vs tors. theta energy: -25.576
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: 15
Temperature: 0.964286
Total energy: -338.387831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.387831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.604584 (E_RNA)
where:
Base-Base interactions energy: -242.215
where: short stacking energy: -99.840
Base-Backbone interact. energy: -0.609
local terms energy: -95.779733
where:
bonds (distance) C4'-P energy: -18.166
bonds (distance) P-C4' energy: -19.455
flat angles C4'-P-C4' energy: -22.233
flat angles P-C4'-P energy: -10.058
tors. eta vs tors. theta energy: -25.867
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 15
Temperature: 1.028571
Total energy: -334.287867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.287867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.552020 (E_RNA)
where:
Base-Base interactions energy: -234.066
where: short stacking energy: -95.344
Base-Backbone interact. energy: 0.310
local terms energy: -100.795840
where:
bonds (distance) C4'-P energy: -13.207
bonds (distance) P-C4' energy: -22.008
flat angles C4'-P-C4' energy: -22.560
flat angles P-C4'-P energy: -15.717
tors. eta vs tors. theta energy: -27.304
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 15
Temperature: 1.092857
Total energy: -317.868042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.868042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.968717 (E_RNA)
where:
Base-Base interactions energy: -225.859
where: short stacking energy: -84.697
Base-Backbone interact. energy: -1.342
local terms energy: -90.768059
where:
bonds (distance) C4'-P energy: -19.832
bonds (distance) P-C4' energy: -20.196
flat angles C4'-P-C4' energy: -20.357
flat angles P-C4'-P energy: -11.930
tors. eta vs tors. theta energy: -18.453
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 15
Temperature: 1.157143
Total energy: -262.410084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.410084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.587480 (E_RNA)
where:
Base-Base interactions energy: -182.192
where: short stacking energy: -67.482
Base-Backbone interact. energy: -0.478
local terms energy: -80.917315
where:
bonds (distance) C4'-P energy: -15.365
bonds (distance) P-C4' energy: -19.657
flat angles C4'-P-C4' energy: -18.667
flat angles P-C4'-P energy: -8.113
tors. eta vs tors. theta energy: -19.116
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: 6, replica: 2
=====================================
Write number: 15
Temperature: 1.221429
Total energy: -307.577320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.577320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.599139 (E_RNA)
where:
Base-Base interactions energy: -217.640
where: short stacking energy: -79.893
Base-Backbone interact. energy: 0.081
local terms energy: -90.040362
where:
bonds (distance) C4'-P energy: -14.901
bonds (distance) P-C4' energy: -19.376
flat angles C4'-P-C4' energy: -21.980
flat angles P-C4'-P energy: -9.924
tors. eta vs tors. theta energy: -23.860
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 15
Temperature: 1.285714
Total energy: -247.366083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.366083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.582731 (E_RNA)
where:
Base-Base interactions energy: -173.744
where: short stacking energy: -72.159
Base-Backbone interact. energy: 0.883
local terms energy: -79.721771
where:
bonds (distance) C4'-P energy: -13.729
bonds (distance) P-C4' energy: -19.252
flat angles C4'-P-C4' energy: -20.373
flat angles P-C4'-P energy: -13.171
tors. eta vs tors. theta energy: -13.196
Dist. restrs. and SS energy: 5.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -244.631623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.631623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.812138 (E_RNA)
where:
Base-Base interactions energy: -166.879
where: short stacking energy: -60.896
Base-Backbone interact. energy: -1.035
local terms energy: -76.898186
where:
bonds (distance) C4'-P energy: -16.502
bonds (distance) P-C4' energy: -20.666
flat angles C4'-P-C4' energy: -12.141
flat angles P-C4'-P energy: -12.660
tors. eta vs tors. theta energy: -14.930
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -349.334004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.334004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.350894 (E_RNA)
where:
Base-Base interactions energy: -248.771
where: short stacking energy: -105.046
Base-Backbone interact. energy: -0.341
local terms energy: -100.239144
where:
bonds (distance) C4'-P energy: -20.122
bonds (distance) P-C4' energy: -17.037
flat angles C4'-P-C4' energy: -21.767
flat angles P-C4'-P energy: -14.943
tors. eta vs tors. theta energy: -26.370
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 16
Temperature: 0.964286
Total energy: -334.332958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.332958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.443663 (E_RNA)
where:
Base-Base interactions energy: -238.879
where: short stacking energy: -96.103
Base-Backbone interact. energy: -1.019
local terms energy: -94.545035
where:
bonds (distance) C4'-P energy: -16.131
bonds (distance) P-C4' energy: -20.376
flat angles C4'-P-C4' energy: -21.406
flat angles P-C4'-P energy: -14.190
tors. eta vs tors. theta energy: -22.443
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: 6
=====================================
Write number: 16
Temperature: 1.028571
Total energy: -325.831608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.831608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.844012 (E_RNA)
where:
Base-Base interactions energy: -233.988
where: short stacking energy: -93.349
Base-Backbone interact. energy: -0.234
local terms energy: -91.622511
where:
bonds (distance) C4'-P energy: -16.498
bonds (distance) P-C4' energy: -18.192
flat angles C4'-P-C4' energy: -20.814
flat angles P-C4'-P energy: -13.263
tors. eta vs tors. theta energy: -22.854
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 16
Temperature: 1.092857
Total energy: -314.884399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.884399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.977500 (E_RNA)
where:
Base-Base interactions energy: -226.501
where: short stacking energy: -84.536
Base-Backbone interact. energy: -0.243
local terms energy: -88.233531
where:
bonds (distance) C4'-P energy: -14.586
bonds (distance) P-C4' energy: -17.903
flat angles C4'-P-C4' energy: -18.696
flat angles P-C4'-P energy: -15.524
tors. eta vs tors. theta energy: -21.524
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 16
Temperature: 1.157143
Total energy: -323.154858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.154858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.161046 (E_RNA)
where:
Base-Base interactions energy: -233.823
where: short stacking energy: -89.713
Base-Backbone interact. energy: -0.106
local terms energy: -89.231472
where:
bonds (distance) C4'-P energy: -8.254
bonds (distance) P-C4' energy: -20.538
flat angles C4'-P-C4' energy: -20.590
flat angles P-C4'-P energy: -15.941
tors. eta vs tors. theta energy: -23.909
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: 5
=====================================
Write number: 16
Temperature: 1.221429
Total energy: -254.546883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.546883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.501929 (E_RNA)
where:
Base-Base interactions energy: -184.525
where: short stacking energy: -70.314
Base-Backbone interact. energy: 0.263
local terms energy: -73.240428
where:
bonds (distance) C4'-P energy: -18.130
bonds (distance) P-C4' energy: -15.172
flat angles C4'-P-C4' energy: -18.260
flat angles P-C4'-P energy: -11.613
tors. eta vs tors. theta energy: -10.066
Dist. restrs. and SS energy: 2.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 16
Temperature: 1.285714
Total energy: -272.757404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.757404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.997820 (E_RNA)
where:
Base-Base interactions energy: -198.552
where: short stacking energy: -67.226
Base-Backbone interact. energy: -0.646
local terms energy: -73.800243
where:
bonds (distance) C4'-P energy: -16.644
bonds (distance) P-C4' energy: -9.730
flat angles C4'-P-C4' energy: -14.130
flat angles P-C4'-P energy: -15.598
tors. eta vs tors. theta energy: -17.698
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: 4
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -229.715249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.715249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.029386 (E_RNA)
where:
Base-Base interactions energy: -159.790
where: short stacking energy: -70.238
Base-Backbone interact. energy: -0.298
local terms energy: -70.941490
where:
bonds (distance) C4'-P energy: -13.468
bonds (distance) P-C4' energy: -16.415
flat angles C4'-P-C4' energy: -10.185
flat angles P-C4'-P energy: -10.350
tors. eta vs tors. theta energy: -20.523
Dist. restrs. and SS energy: 1.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -340.564116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.564116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.662716 (E_RNA)
where:
Base-Base interactions energy: -239.012
where: short stacking energy: -97.864
Base-Backbone interact. energy: -1.176
local terms energy: -100.473877
where:
bonds (distance) C4'-P energy: -16.917
bonds (distance) P-C4' energy: -21.382
flat angles C4'-P-C4' energy: -20.376
flat angles P-C4'-P energy: -15.523
tors. eta vs tors. theta energy: -26.275
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 17
Temperature: 0.964286
Total energy: -336.832640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.832640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.902074 (E_RNA)
where:
Base-Base interactions energy: -240.515
where: short stacking energy: -96.174
Base-Backbone interact. energy: -0.099
local terms energy: -96.287539
where:
bonds (distance) C4'-P energy: -18.532
bonds (distance) P-C4' energy: -18.441
flat angles C4'-P-C4' energy: -19.186
flat angles P-C4'-P energy: -17.815
tors. eta vs tors. theta energy: -22.314
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 17
Temperature: 1.028571
Total energy: -322.644953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.644953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.722064 (E_RNA)
where:
Base-Base interactions energy: -231.107
where: short stacking energy: -89.165
Base-Backbone interact. energy: -0.868
local terms energy: -90.747406
where:
bonds (distance) C4'-P energy: -20.961
bonds (distance) P-C4' energy: -18.191
flat angles C4'-P-C4' energy: -18.323
flat angles P-C4'-P energy: -9.615
tors. eta vs tors. theta energy: -23.658
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 17
Temperature: 1.092857
Total energy: -327.892203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.892203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.943098 (E_RNA)
where:
Base-Base interactions energy: -232.212
where: short stacking energy: -92.479
Base-Backbone interact. energy: -0.393
local terms energy: -95.337660
where:
bonds (distance) C4'-P energy: -15.033
bonds (distance) P-C4' energy: -20.130
flat angles C4'-P-C4' energy: -21.327
flat angles P-C4'-P energy: -13.672
tors. eta vs tors. theta energy: -25.176
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 17
Temperature: 1.157143
Total energy: -316.921818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.921818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.960915 (E_RNA)
where:
Base-Base interactions energy: -222.337
where: short stacking energy: -86.098
Base-Backbone interact. energy: -1.088
local terms energy: -93.535765
where:
bonds (distance) C4'-P energy: -19.260
bonds (distance) P-C4' energy: -20.477
flat angles C4'-P-C4' energy: -15.903
flat angles P-C4'-P energy: -14.200
tors. eta vs tors. theta energy: -23.695
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: 17
Temperature: 1.221429
Total energy: -279.422719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.422719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.631620 (E_RNA)
where:
Base-Base interactions energy: -200.107
where: short stacking energy: -71.976
Base-Backbone interact. energy: -0.390
local terms energy: -79.135087
where:
bonds (distance) C4'-P energy: -19.419
bonds (distance) P-C4' energy: -19.487
flat angles C4'-P-C4' energy: -16.788
flat angles P-C4'-P energy: -9.235
tors. eta vs tors. theta energy: -14.207
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: 5
=====================================
Write number: 17
Temperature: 1.285714
Total energy: -265.064335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.064335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.219221 (E_RNA)
where:
Base-Base interactions energy: -187.112
where: short stacking energy: -69.099
Base-Backbone interact. energy: 0.065
local terms energy: -78.171740
where:
bonds (distance) C4'-P energy: -14.601
bonds (distance) P-C4' energy: -18.639
flat angles C4'-P-C4' energy: -22.972
flat angles P-C4'-P energy: -8.322
tors. eta vs tors. theta energy: -13.637
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -260.700411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.700411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.035523 (E_RNA)
where:
Base-Base interactions energy: -175.074
where: short stacking energy: -65.692
Base-Backbone interact. energy: -0.475
local terms energy: -85.487107
where:
bonds (distance) C4'-P energy: -16.765
bonds (distance) P-C4' energy: -15.952
flat angles C4'-P-C4' energy: -22.719
flat angles P-C4'-P energy: -11.836
tors. eta vs tors. theta energy: -18.215
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: 1, replica: 6
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -338.353480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.353480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.398950 (E_RNA)
where:
Base-Base interactions energy: -242.069
where: short stacking energy: -95.745
Base-Backbone interact. energy: -0.596
local terms energy: -95.733327
where:
bonds (distance) C4'-P energy: -16.829
bonds (distance) P-C4' energy: -23.346
flat angles C4'-P-C4' energy: -17.962
flat angles P-C4'-P energy: -16.012
tors. eta vs tors. theta energy: -21.584
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 18
Temperature: 0.964286
Total energy: -326.435158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.435158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.538697 (E_RNA)
where:
Base-Base interactions energy: -230.825
where: short stacking energy: -90.378
Base-Backbone interact. energy: -1.573
local terms energy: -94.140812
where:
bonds (distance) C4'-P energy: -19.506
bonds (distance) P-C4' energy: -16.365
flat angles C4'-P-C4' energy: -22.742
flat angles P-C4'-P energy: -13.127
tors. eta vs tors. theta energy: -22.400
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: 18
Temperature: 1.028571
Total energy: -331.831966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.831966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.866934 (E_RNA)
where:
Base-Base interactions energy: -239.554
where: short stacking energy: -101.744
Base-Backbone interact. energy: -0.255
local terms energy: -92.057954
where:
bonds (distance) C4'-P energy: -20.052
bonds (distance) P-C4' energy: -19.096
flat angles C4'-P-C4' energy: -18.931
flat angles P-C4'-P energy: -9.692
tors. eta vs tors. theta energy: -24.288
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: 3
=====================================
Write number: 18
Temperature: 1.092857
Total energy: -316.261212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.261212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.362057 (E_RNA)
where:
Base-Base interactions energy: -216.903
where: short stacking energy: -83.757
Base-Backbone interact. energy: -1.132
local terms energy: -98.326877
where:
bonds (distance) C4'-P energy: -20.494
bonds (distance) P-C4' energy: -22.468
flat angles C4'-P-C4' energy: -18.022
flat angles P-C4'-P energy: -16.636
tors. eta vs tors. theta energy: -20.707
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: 7
=====================================
Write number: 18
Temperature: 1.157143
Total energy: -313.050113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.050113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.188969 (E_RNA)
where:
Base-Base interactions energy: -221.445
where: short stacking energy: -90.412
Base-Backbone interact. energy: 0.586
local terms energy: -92.329870
where:
bonds (distance) C4'-P energy: -14.462
bonds (distance) P-C4' energy: -21.694
flat angles C4'-P-C4' energy: -20.771
flat angles P-C4'-P energy: -11.767
tors. eta vs tors. theta energy: -23.635
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 18
Temperature: 1.221429
Total energy: -277.494252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.494252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.663114 (E_RNA)
where:
Base-Base interactions energy: -196.810
where: short stacking energy: -80.164
Base-Backbone interact. energy: -0.313
local terms energy: -80.541038
where:
bonds (distance) C4'-P energy: -12.260
bonds (distance) P-C4' energy: -20.228
flat angles C4'-P-C4' energy: -22.728
flat angles P-C4'-P energy: -9.361
tors. eta vs tors. theta energy: -15.964
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: 5
=====================================
Write number: 18
Temperature: 1.285714
Total energy: -264.089152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.089152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.173512 (E_RNA)
where:
Base-Base interactions energy: -182.859
where: short stacking energy: -68.044
Base-Backbone interact. energy: -0.049
local terms energy: -81.265726
where:
bonds (distance) C4'-P energy: -19.033
bonds (distance) P-C4' energy: -14.787
flat angles C4'-P-C4' energy: -17.829
flat angles P-C4'-P energy: -9.671
tors. eta vs tors. theta energy: -19.945
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: 4
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -261.900730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.900730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.006945 (E_RNA)
where:
Base-Base interactions energy: -185.693
where: short stacking energy: -69.712
Base-Backbone interact. energy: 0.238
local terms energy: -76.551507
where:
bonds (distance) C4'-P energy: -11.872
bonds (distance) P-C4' energy: -12.875
flat angles C4'-P-C4' energy: -17.919
flat angles P-C4'-P energy: -15.147
tors. eta vs tors. theta energy: -18.738
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -326.560065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.560065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.763823 (E_RNA)
where:
Base-Base interactions energy: -226.064
where: short stacking energy: -96.175
Base-Backbone interact. energy: 0.143
local terms energy: -100.842671
where:
bonds (distance) C4'-P energy: -18.558
bonds (distance) P-C4' energy: -21.066
flat angles C4'-P-C4' energy: -20.810
flat angles P-C4'-P energy: -15.943
tors. eta vs tors. theta energy: -24.466
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 19
Temperature: 0.964286
Total energy: -337.056646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.056646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.079077 (E_RNA)
where:
Base-Base interactions energy: -239.134
where: short stacking energy: -92.131
Base-Backbone interact. energy: -0.919
local terms energy: -97.026053
where:
bonds (distance) C4'-P energy: -20.569
bonds (distance) P-C4' energy: -18.428
flat angles C4'-P-C4' energy: -21.389
flat angles P-C4'-P energy: -14.383
tors. eta vs tors. theta energy: -22.256
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: 19
Temperature: 1.028571
Total energy: -320.543709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.543709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.618903 (E_RNA)
where:
Base-Base interactions energy: -222.423
where: short stacking energy: -89.756
Base-Backbone interact. energy: -1.417
local terms energy: -96.778740
where:
bonds (distance) C4'-P energy: -14.646
bonds (distance) P-C4' energy: -19.472
flat angles C4'-P-C4' energy: -23.465
flat angles P-C4'-P energy: -14.547
tors. eta vs tors. theta energy: -24.650
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: 19
Temperature: 1.092857
Total energy: -332.766597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.766597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.793291 (E_RNA)
where:
Base-Base interactions energy: -236.419
where: short stacking energy: -95.088
Base-Backbone interact. energy: -1.133
local terms energy: -95.241839
where:
bonds (distance) C4'-P energy: -17.222
bonds (distance) P-C4' energy: -20.440
flat angles C4'-P-C4' energy: -20.524
flat angles P-C4'-P energy: -13.259
tors. eta vs tors. theta energy: -23.796
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 19
Temperature: 1.157143
Total energy: -307.858473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.858473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.054396 (E_RNA)
where:
Base-Base interactions energy: -216.658
where: short stacking energy: -86.690
Base-Backbone interact. energy: -0.801
local terms energy: -90.595817
where:
bonds (distance) C4'-P energy: -17.202
bonds (distance) P-C4' energy: -15.209
flat angles C4'-P-C4' energy: -20.413
flat angles P-C4'-P energy: -14.307
tors. eta vs tors. theta energy: -23.465
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: 5
=====================================
Write number: 19
Temperature: 1.221429
Total energy: -282.260387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.260387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.654114 (E_RNA)
where:
Base-Base interactions energy: -193.951
where: short stacking energy: -72.622
Base-Backbone interact. energy: -0.286
local terms energy: -88.417611
where:
bonds (distance) C4'-P energy: -16.982
bonds (distance) P-C4' energy: -21.753
flat angles C4'-P-C4' energy: -17.430
flat angles P-C4'-P energy: -15.005
tors. eta vs tors. theta energy: -17.247
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: 1
=====================================
Write number: 19
Temperature: 1.285714
Total energy: -292.664350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.664350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.754148 (E_RNA)
where:
Base-Base interactions energy: -209.736
where: short stacking energy: -78.989
Base-Backbone interact. energy: -0.268
local terms energy: -82.750347
where:
bonds (distance) C4'-P energy: -13.174
bonds (distance) P-C4' energy: -13.801
flat angles C4'-P-C4' energy: -24.574
flat angles P-C4'-P energy: -11.294
tors. eta vs tors. theta energy: -19.907
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: 4
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -256.865939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.865939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.035289 (E_RNA)
where:
Base-Base interactions energy: -191.114
where: short stacking energy: -77.474
Base-Backbone interact. energy: 0.550
local terms energy: -66.470907
where:
bonds (distance) C4'-P energy: -12.076
bonds (distance) P-C4' energy: -15.307
flat angles C4'-P-C4' energy: -15.068
flat angles P-C4'-P energy: -8.267
tors. eta vs tors. theta energy: -15.752
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -343.163235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.163235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.225205 (E_RNA)
where:
Base-Base interactions energy: -237.451
where: short stacking energy: -91.870
Base-Backbone interact. energy: -0.387
local terms energy: -105.387202
where:
bonds (distance) C4'-P energy: -21.364
bonds (distance) P-C4' energy: -21.268
flat angles C4'-P-C4' energy: -24.959
flat angles P-C4'-P energy: -13.422
tors. eta vs tors. theta energy: -24.375
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 20
Temperature: 0.964286
Total energy: -336.780069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.780069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.913744 (E_RNA)
where:
Base-Base interactions energy: -236.818
where: short stacking energy: -93.339
Base-Backbone interact. energy: 0.858
local terms energy: -100.953378
where:
bonds (distance) C4'-P energy: -19.872
bonds (distance) P-C4' energy: -22.570
flat angles C4'-P-C4' energy: -20.526
flat angles P-C4'-P energy: -13.905
tors. eta vs tors. theta energy: -24.080
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 20
Temperature: 1.028571
Total energy: -329.685245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.685245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.711901 (E_RNA)
where:
Base-Base interactions energy: -232.526
where: short stacking energy: -91.066
Base-Backbone interact. energy: -1.279
local terms energy: -95.906876
where:
bonds (distance) C4'-P energy: -21.666
bonds (distance) P-C4' energy: -18.988
flat angles C4'-P-C4' energy: -17.403
flat angles P-C4'-P energy: -11.553
tors. eta vs tors. theta energy: -26.298
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: 2
=====================================
Write number: 20
Temperature: 1.092857
Total energy: -317.533885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.533885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.696776 (E_RNA)
where:
Base-Base interactions energy: -231.387
where: short stacking energy: -94.710
Base-Backbone interact. energy: 0.779
local terms energy: -87.088318
where:
bonds (distance) C4'-P energy: -11.929
bonds (distance) P-C4' energy: -15.665
flat angles C4'-P-C4' energy: -20.993
flat angles P-C4'-P energy: -16.211
tors. eta vs tors. theta energy: -22.290
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 20
Temperature: 1.157143
Total energy: -320.077561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.077561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.162963 (E_RNA)
where:
Base-Base interactions energy: -234.909
where: short stacking energy: -88.465
Base-Backbone interact. energy: -0.516
local terms energy: -84.738448
where:
bonds (distance) C4'-P energy: -12.767
bonds (distance) P-C4' energy: -17.446
flat angles C4'-P-C4' energy: -17.387
flat angles P-C4'-P energy: -14.859
tors. eta vs tors. theta energy: -22.280
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 20
Temperature: 1.221429
Total energy: -274.449419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.449419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.731277 (E_RNA)
where:
Base-Base interactions energy: -196.234
where: short stacking energy: -75.573
Base-Backbone interact. energy: -0.551
local terms energy: -77.946147
where:
bonds (distance) C4'-P energy: -14.528
bonds (distance) P-C4' energy: -19.443
flat angles C4'-P-C4' energy: -20.652
flat angles P-C4'-P energy: -9.839
tors. eta vs tors. theta energy: -13.484
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 20
Temperature: 1.285714
Total energy: -272.277352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.277352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.415407 (E_RNA)
where:
Base-Base interactions energy: -193.206
where: short stacking energy: -71.928
Base-Backbone interact. energy: -0.145
local terms energy: -79.064054
where:
bonds (distance) C4'-P energy: -11.018
bonds (distance) P-C4' energy: -20.717
flat angles C4'-P-C4' energy: -21.724
flat angles P-C4'-P energy: -12.239
tors. eta vs tors. theta energy: -13.367
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -261.644047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.644047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.303334 (E_RNA)
where:
Base-Base interactions energy: -192.042
where: short stacking energy: -72.087
Base-Backbone interact. energy: -1.563
local terms energy: -68.698507
where:
bonds (distance) C4'-P energy: -15.050
bonds (distance) P-C4' energy: -13.632
flat angles C4'-P-C4' energy: -15.726
flat angles P-C4'-P energy: -9.429
tors. eta vs tors. theta energy: -14.861
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: 1, replica: 8
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -344.499029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.499029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.569166 (E_RNA)
where:
Base-Base interactions energy: -242.437
where: short stacking energy: -95.803
Base-Backbone interact. energy: -1.092
local terms energy: -101.040567
where:
bonds (distance) C4'-P energy: -22.965
bonds (distance) P-C4' energy: -17.248
flat angles C4'-P-C4' energy: -17.221
flat angles P-C4'-P energy: -17.142
tors. eta vs tors. theta energy: -26.465
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: 2, replica: 6
=====================================
Write number: 21
Temperature: 0.964286
Total energy: -334.437423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.437423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.559768 (E_RNA)
where:
Base-Base interactions energy: -233.902
where: short stacking energy: -95.217
Base-Backbone interact. energy: -1.946
local terms energy: -98.711575
where:
bonds (distance) C4'-P energy: -20.555
bonds (distance) P-C4' energy: -19.527
flat angles C4'-P-C4' energy: -20.376
flat angles P-C4'-P energy: -15.262
tors. eta vs tors. theta energy: -22.992
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: 21
Temperature: 1.028571
Total energy: -330.889091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.889091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.964369 (E_RNA)
where:
Base-Base interactions energy: -230.118
where: short stacking energy: -97.050
Base-Backbone interact. energy: -0.291
local terms energy: -100.555623
where:
bonds (distance) C4'-P energy: -16.204
bonds (distance) P-C4' energy: -22.444
flat angles C4'-P-C4' energy: -22.680
flat angles P-C4'-P energy: -15.691
tors. eta vs tors. theta energy: -23.538
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: 7
=====================================
Write number: 21
Temperature: 1.092857
Total energy: -319.558512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.558512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.572584 (E_RNA)
where:
Base-Base interactions energy: -220.746
where: short stacking energy: -87.080
Base-Backbone interact. energy: -0.656
local terms energy: -98.170435
where:
bonds (distance) C4'-P energy: -14.887
bonds (distance) P-C4' energy: -20.586
flat angles C4'-P-C4' energy: -23.782
flat angles P-C4'-P energy: -15.746
tors. eta vs tors. theta energy: -23.171
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: 2
=====================================
Write number: 21
Temperature: 1.157143
Total energy: -316.860903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.860903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.353683 (E_RNA)
where:
Base-Base interactions energy: -236.215
where: short stacking energy: -93.127
Base-Backbone interact. energy: 1.950
local terms energy: -83.088617
where:
bonds (distance) C4'-P energy: -9.605
bonds (distance) P-C4' energy: -18.717
flat angles C4'-P-C4' energy: -18.373
flat angles P-C4'-P energy: -16.856
tors. eta vs tors. theta energy: -19.537
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 21
Temperature: 1.221429
Total energy: -278.712139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.712139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.870470 (E_RNA)
where:
Base-Base interactions energy: -204.798
where: short stacking energy: -76.113
Base-Backbone interact. energy: -0.399
local terms energy: -73.673195
where:
bonds (distance) C4'-P energy: -13.505
bonds (distance) P-C4' energy: -14.039
flat angles C4'-P-C4' energy: -17.503
flat angles P-C4'-P energy: -13.031
tors. eta vs tors. theta energy: -15.595
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: 5
=====================================
Write number: 21
Temperature: 1.285714
Total energy: -282.709597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.709597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.852972 (E_RNA)
where:
Base-Base interactions energy: -196.012
where: short stacking energy: -71.361
Base-Backbone interact. energy: -0.365
local terms energy: -86.475800
where:
bonds (distance) C4'-P energy: -17.401
bonds (distance) P-C4' energy: -23.402
flat angles C4'-P-C4' energy: -19.879
flat angles P-C4'-P energy: -14.395
tors. eta vs tors. theta energy: -11.399
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: 1
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -255.223958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.223958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.361227 (E_RNA)
where:
Base-Base interactions energy: -178.803
where: short stacking energy: -61.411
Base-Backbone interact. energy: -1.847
local terms energy: -74.710856
where:
bonds (distance) C4'-P energy: -19.732
bonds (distance) P-C4' energy: -9.073
flat angles C4'-P-C4' energy: -17.120
flat angles P-C4'-P energy: -14.495
tors. eta vs tors. theta energy: -14.291
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: 1, replica: 8
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -349.565406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.565406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.660271 (E_RNA)
where:
Base-Base interactions energy: -253.374
where: short stacking energy: -102.010
Base-Backbone interact. energy: -0.857
local terms energy: -95.429344
where:
bonds (distance) C4'-P energy: -17.787
bonds (distance) P-C4' energy: -17.676
flat angles C4'-P-C4' energy: -21.008
flat angles P-C4'-P energy: -12.981
tors. eta vs tors. theta energy: -25.977
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: 6
=====================================
Write number: 22
Temperature: 0.964286
Total energy: -335.820096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.820096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.871209 (E_RNA)
where:
Base-Base interactions energy: -235.276
where: short stacking energy: -94.312
Base-Backbone interact. energy: -0.404
local terms energy: -100.192127
where:
bonds (distance) C4'-P energy: -21.079
bonds (distance) P-C4' energy: -22.458
flat angles C4'-P-C4' energy: -19.315
flat angles P-C4'-P energy: -12.543
tors. eta vs tors. theta energy: -24.797
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 22
Temperature: 1.028571
Total energy: -327.743950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.743950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.853170 (E_RNA)
where:
Base-Base interactions energy: -233.073
where: short stacking energy: -87.199
Base-Backbone interact. energy: -0.406
local terms energy: -94.374423
where:
bonds (distance) C4'-P energy: -16.838
bonds (distance) P-C4' energy: -17.423
flat angles C4'-P-C4' energy: -22.117
flat angles P-C4'-P energy: -12.982
tors. eta vs tors. theta energy: -25.015
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: 3
=====================================
Write number: 22
Temperature: 1.092857
Total energy: -321.336153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.336153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.486262 (E_RNA)
where:
Base-Base interactions energy: -231.955
where: short stacking energy: -89.823
Base-Backbone interact. energy: -1.578
local terms energy: -87.953003
where:
bonds (distance) C4'-P energy: -8.339
bonds (distance) P-C4' energy: -19.470
flat angles C4'-P-C4' energy: -21.113
flat angles P-C4'-P energy: -13.383
tors. eta vs tors. theta energy: -25.649
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: 22
Temperature: 1.157143
Total energy: -303.437320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.437320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.518163 (E_RNA)
where:
Base-Base interactions energy: -217.628
where: short stacking energy: -93.107
Base-Backbone interact. energy: -0.496
local terms energy: -85.394002
where:
bonds (distance) C4'-P energy: -17.910
bonds (distance) P-C4' energy: -18.536
flat angles C4'-P-C4' energy: -15.749
flat angles P-C4'-P energy: -11.839
tors. eta vs tors. theta energy: -21.361
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: 22
Temperature: 1.221429
Total energy: -279.305773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.305773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.346953 (E_RNA)
where:
Base-Base interactions energy: -199.005
where: short stacking energy: -85.135
Base-Backbone interact. energy: -0.172
local terms energy: -80.170443
where:
bonds (distance) C4'-P energy: -18.838
bonds (distance) P-C4' energy: -15.473
flat angles C4'-P-C4' energy: -19.857
flat angles P-C4'-P energy: -8.193
tors. eta vs tors. theta energy: -17.811
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 22
Temperature: 1.285714
Total energy: -296.336295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.336295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.340456 (E_RNA)
where:
Base-Base interactions energy: -215.374
where: short stacking energy: -87.438
Base-Backbone interact. energy: -1.371
local terms energy: -79.595289
where:
bonds (distance) C4'-P energy: -14.633
bonds (distance) P-C4' energy: -18.074
flat angles C4'-P-C4' energy: -16.728
flat angles P-C4'-P energy: -8.606
tors. eta vs tors. theta energy: -21.554
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -261.017949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.017949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.195362 (E_RNA)
where:
Base-Base interactions energy: -189.431
where: short stacking energy: -64.183
Base-Backbone interact. energy: -0.516
local terms energy: -71.248484
where:
bonds (distance) C4'-P energy: -13.701
bonds (distance) P-C4' energy: -17.301
flat angles C4'-P-C4' energy: -13.551
flat angles P-C4'-P energy: -10.911
tors. eta vs tors. theta energy: -15.784
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: 1, replica: 8
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -347.589376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.589376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.651541 (E_RNA)
where:
Base-Base interactions energy: -251.257
where: short stacking energy: -98.389
Base-Backbone interact. energy: -0.469
local terms energy: -95.926151
where:
bonds (distance) C4'-P energy: -14.723
bonds (distance) P-C4' energy: -20.424
flat angles C4'-P-C4' energy: -22.405
flat angles P-C4'-P energy: -13.664
tors. eta vs tors. theta energy: -24.710
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: 7
=====================================
Write number: 23
Temperature: 0.964286
Total energy: -341.204207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.204207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.256876 (E_RNA)
where:
Base-Base interactions energy: -237.277
where: short stacking energy: -95.849
Base-Backbone interact. energy: -0.309
local terms energy: -103.670829
where:
bonds (distance) C4'-P energy: -21.947
bonds (distance) P-C4' energy: -20.999
flat angles C4'-P-C4' energy: -23.265
flat angles P-C4'-P energy: -14.779
tors. eta vs tors. theta energy: -22.680
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: 6
=====================================
Write number: 23
Temperature: 1.028571
Total energy: -329.039052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.039052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.081089 (E_RNA)
where:
Base-Base interactions energy: -231.823
where: short stacking energy: -96.254
Base-Backbone interact. energy: -0.208
local terms energy: -97.049635
where:
bonds (distance) C4'-P energy: -19.344
bonds (distance) P-C4' energy: -19.919
flat angles C4'-P-C4' energy: -18.382
flat angles P-C4'-P energy: -15.442
tors. eta vs tors. theta energy: -23.962
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: 3
=====================================
Write number: 23
Temperature: 1.092857
Total energy: -322.453821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.453821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.806625 (E_RNA)
where:
Base-Base interactions energy: -232.786
where: short stacking energy: -87.402
Base-Backbone interact. energy: 0.275
local terms energy: -90.295706
where:
bonds (distance) C4'-P energy: -19.271
bonds (distance) P-C4' energy: -17.759
flat angles C4'-P-C4' energy: -15.759
flat angles P-C4'-P energy: -14.032
tors. eta vs tors. theta energy: -23.475
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: 2
=====================================
Write number: 23
Temperature: 1.157143
Total energy: -308.342972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.342972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.408807 (E_RNA)
where:
Base-Base interactions energy: -230.725
where: short stacking energy: -91.492
Base-Backbone interact. energy: -0.615
local terms energy: -77.068014
where:
bonds (distance) C4'-P energy: -16.602
bonds (distance) P-C4' energy: -13.906
flat angles C4'-P-C4' energy: -14.945
flat angles P-C4'-P energy: -9.533
tors. eta vs tors. theta energy: -22.081
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 23
Temperature: 1.221429
Total energy: -289.497188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.497188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.571383 (E_RNA)
where:
Base-Base interactions energy: -210.191
where: short stacking energy: -77.574
Base-Backbone interact. energy: -0.332
local terms energy: -79.049181
where:
bonds (distance) C4'-P energy: -16.825
bonds (distance) P-C4' energy: -23.694
flat angles C4'-P-C4' energy: -13.048
flat angles P-C4'-P energy: -8.473
tors. eta vs tors. theta energy: -17.009
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 23
Temperature: 1.285714
Total energy: -289.806565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.806565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.159513 (E_RNA)
where:
Base-Base interactions energy: -217.497
where: short stacking energy: -87.869
Base-Backbone interact. energy: -0.202
local terms energy: -72.460155
where:
bonds (distance) C4'-P energy: -16.801
bonds (distance) P-C4' energy: -9.683
flat angles C4'-P-C4' energy: -16.970
flat angles P-C4'-P energy: -9.405
tors. eta vs tors. theta energy: -19.602
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -279.327697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.327697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.363876 (E_RNA)
where:
Base-Base interactions energy: -200.445
where: short stacking energy: -72.315
Base-Backbone interact. energy: -1.459
local terms energy: -77.460249
where:
bonds (distance) C4'-P energy: -17.035
bonds (distance) P-C4' energy: -17.423
flat angles C4'-P-C4' energy: -15.961
flat angles P-C4'-P energy: -13.705
tors. eta vs tors. theta energy: -13.337
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: 7
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -346.189351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.189351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.387591 (E_RNA)
where:
Base-Base interactions energy: -247.038
where: short stacking energy: -98.450
Base-Backbone interact. energy: -0.584
local terms energy: -98.765319
where:
bonds (distance) C4'-P energy: -19.272
bonds (distance) P-C4' energy: -16.429
flat angles C4'-P-C4' energy: -22.727
flat angles P-C4'-P energy: -14.641
tors. eta vs tors. theta energy: -25.697
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 24
Temperature: 0.964286
Total energy: -340.554164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.554164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.555269 (E_RNA)
where:
Base-Base interactions energy: -254.758
where: short stacking energy: -97.638
Base-Backbone interact. energy: -1.275
local terms energy: -84.522137
where:
bonds (distance) C4'-P energy: -16.524
bonds (distance) P-C4' energy: -13.821
flat angles C4'-P-C4' energy: -16.163
flat angles P-C4'-P energy: -12.644
tors. eta vs tors. theta energy: -25.370
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 24
Temperature: 1.028571
Total energy: -341.839040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.839040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.932652 (E_RNA)
where:
Base-Base interactions energy: -248.778
where: short stacking energy: -92.317
Base-Backbone interact. energy: -0.486
local terms energy: -92.668411
where:
bonds (distance) C4'-P energy: -18.751
bonds (distance) P-C4' energy: -19.368
flat angles C4'-P-C4' energy: -15.437
flat angles P-C4'-P energy: -14.453
tors. eta vs tors. theta energy: -24.659
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: 24
Temperature: 1.092857
Total energy: -321.106062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.106062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.459912 (E_RNA)
where:
Base-Base interactions energy: -225.824
where: short stacking energy: -91.403
Base-Backbone interact. energy: -0.776
local terms energy: -94.859663
where:
bonds (distance) C4'-P energy: -20.899
bonds (distance) P-C4' energy: -13.578
flat angles C4'-P-C4' energy: -22.970
flat angles P-C4'-P energy: -15.694
tors. eta vs tors. theta energy: -21.719
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 24
Temperature: 1.157143
Total energy: -307.760926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.760926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.826566 (E_RNA)
where:
Base-Base interactions energy: -217.918
where: short stacking energy: -83.632
Base-Backbone interact. energy: -0.359
local terms energy: -89.550093
where:
bonds (distance) C4'-P energy: -17.729
bonds (distance) P-C4' energy: -16.162
flat angles C4'-P-C4' energy: -20.010
flat angles P-C4'-P energy: -14.763
tors. eta vs tors. theta energy: -20.886
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 24
Temperature: 1.221429
Total energy: -286.044117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.044117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.411305 (E_RNA)
where:
Base-Base interactions energy: -202.340
where: short stacking energy: -78.985
Base-Backbone interact. energy: -0.478
local terms energy: -83.592749
where:
bonds (distance) C4'-P energy: -21.313
bonds (distance) P-C4' energy: -12.836
flat angles C4'-P-C4' energy: -20.929
flat angles P-C4'-P energy: -12.205
tors. eta vs tors. theta energy: -16.309
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: 1
=====================================
Write number: 24
Temperature: 1.285714
Total energy: -285.246799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.246799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.435896 (E_RNA)
where:
Base-Base interactions energy: -201.730
where: short stacking energy: -83.397
Base-Backbone interact. energy: -0.054
local terms energy: -83.652086
where:
bonds (distance) C4'-P energy: -18.946
bonds (distance) P-C4' energy: -20.192
flat angles C4'-P-C4' energy: -17.729
flat angles P-C4'-P energy: -8.990
tors. eta vs tors. theta energy: -17.796
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -275.949944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.949944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.516685 (E_RNA)
where:
Base-Base interactions energy: -197.075
where: short stacking energy: -73.454
Base-Backbone interact. energy: -0.337
local terms energy: -79.104354
where:
bonds (distance) C4'-P energy: -14.376
bonds (distance) P-C4' energy: -20.226
flat angles C4'-P-C4' energy: -10.654
flat angles P-C4'-P energy: -13.002
tors. eta vs tors. theta energy: -20.847
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -348.804074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.804074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.117488 (E_RNA)
where:
Base-Base interactions energy: -248.189
where: short stacking energy: -100.591
Base-Backbone interact. energy: -0.258
local terms energy: -100.670378
where:
bonds (distance) C4'-P energy: -18.312
bonds (distance) P-C4' energy: -19.325
flat angles C4'-P-C4' energy: -20.165
flat angles P-C4'-P energy: -14.747
tors. eta vs tors. theta energy: -28.120
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: 2, replica: 8
=====================================
Write number: 25
Temperature: 0.964286
Total energy: -331.715430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.715430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.858060 (E_RNA)
where:
Base-Base interactions energy: -227.172
where: short stacking energy: -90.045
Base-Backbone interact. energy: -0.863
local terms energy: -103.823505
where:
bonds (distance) C4'-P energy: -16.077
bonds (distance) P-C4' energy: -23.709
flat angles C4'-P-C4' energy: -24.106
flat angles P-C4'-P energy: -16.141
tors. eta vs tors. theta energy: -23.790
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: 25
Temperature: 1.028571
Total energy: -334.383202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.383202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.452943 (E_RNA)
where:
Base-Base interactions energy: -237.416
where: short stacking energy: -96.545
Base-Backbone interact. energy: -0.448
local terms energy: -96.588566
where:
bonds (distance) C4'-P energy: -17.310
bonds (distance) P-C4' energy: -22.232
flat angles C4'-P-C4' energy: -16.975
flat angles P-C4'-P energy: -15.548
tors. eta vs tors. theta energy: -24.523
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: 2
=====================================
Write number: 25
Temperature: 1.092857
Total energy: -326.625255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.625255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.889566 (E_RNA)
where:
Base-Base interactions energy: -234.966
where: short stacking energy: -99.979
Base-Backbone interact. energy: 0.232
local terms energy: -92.155767
where:
bonds (distance) C4'-P energy: -16.055
bonds (distance) P-C4' energy: -16.685
flat angles C4'-P-C4' energy: -19.004
flat angles P-C4'-P energy: -15.002
tors. eta vs tors. theta energy: -25.410
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: 5, replica: 6
=====================================
Write number: 25
Temperature: 1.157143
Total energy: -311.193861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.193861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.409188 (E_RNA)
where:
Base-Base interactions energy: -214.495
where: short stacking energy: -76.311
Base-Backbone interact. energy: -0.625
local terms energy: -96.289271
where:
bonds (distance) C4'-P energy: -19.480
bonds (distance) P-C4' energy: -21.489
flat angles C4'-P-C4' energy: -22.315
flat angles P-C4'-P energy: -15.308
tors. eta vs tors. theta energy: -17.698
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 25
Temperature: 1.221429
Total energy: -312.925402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.925402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.322364 (E_RNA)
where:
Base-Base interactions energy: -222.112
where: short stacking energy: -80.979
Base-Backbone interact. energy: -0.626
local terms energy: -90.584714
where:
bonds (distance) C4'-P energy: -19.737
bonds (distance) P-C4' energy: -19.295
flat angles C4'-P-C4' energy: -20.437
flat angles P-C4'-P energy: -9.163
tors. eta vs tors. theta energy: -21.953
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: 7, replica: 4
=====================================
Write number: 25
Temperature: 1.285714
Total energy: -282.832510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.832510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.318711 (E_RNA)
where:
Base-Base interactions energy: -203.959
where: short stacking energy: -77.363
Base-Backbone interact. energy: -0.294
local terms energy: -79.065331
where:
bonds (distance) C4'-P energy: -19.877
bonds (distance) P-C4' energy: -15.415
flat angles C4'-P-C4' energy: -13.442
flat angles P-C4'-P energy: -11.570
tors. eta vs tors. theta energy: -18.760
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: 8, replica: 5
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -296.006545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.006545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.123412 (E_RNA)
where:
Base-Base interactions energy: -212.337
where: short stacking energy: -84.559
Base-Backbone interact. energy: 1.724
local terms energy: -85.510359
where:
bonds (distance) C4'-P energy: -15.688
bonds (distance) P-C4' energy: -12.104
flat angles C4'-P-C4' energy: -20.147
flat angles P-C4'-P energy: -14.449
tors. eta vs tors. theta energy: -23.122
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: 7
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -339.810938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.810938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.938572 (E_RNA)
where:
Base-Base interactions energy: -241.012
where: short stacking energy: -94.817
Base-Backbone interact. energy: 0.599
local terms energy: -99.526055
where:
bonds (distance) C4'-P energy: -19.070
bonds (distance) P-C4' energy: -21.264
flat angles C4'-P-C4' energy: -21.486
flat angles P-C4'-P energy: -14.814
tors. eta vs tors. theta energy: -22.892
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: 26
Temperature: 0.964286
Total energy: -335.146522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.146522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.275424 (E_RNA)
where:
Base-Base interactions energy: -233.577
where: short stacking energy: -90.318
Base-Backbone interact. energy: -0.185
local terms energy: -101.513607
where:
bonds (distance) C4'-P energy: -21.603
bonds (distance) P-C4' energy: -20.508
flat angles C4'-P-C4' energy: -23.881
flat angles P-C4'-P energy: -14.200
tors. eta vs tors. theta energy: -21.321
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: 26
Temperature: 1.028571
Total energy: -333.394250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.394250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.567903 (E_RNA)
where:
Base-Base interactions energy: -245.069
where: short stacking energy: -96.656
Base-Backbone interact. energy: -0.306
local terms energy: -88.193076
where:
bonds (distance) C4'-P energy: -19.789
bonds (distance) P-C4' energy: -15.646
flat angles C4'-P-C4' energy: -16.906
flat angles P-C4'-P energy: -11.032
tors. eta vs tors. theta energy: -24.819
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 26
Temperature: 1.092857
Total energy: -321.996429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.996429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.191903 (E_RNA)
where:
Base-Base interactions energy: -238.289
where: short stacking energy: -93.880
Base-Backbone interact. energy: -0.238
local terms energy: -83.664882
where:
bonds (distance) C4'-P energy: -13.170
bonds (distance) P-C4' energy: -18.045
flat angles C4'-P-C4' energy: -19.871
flat angles P-C4'-P energy: -9.334
tors. eta vs tors. theta energy: -23.245
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 26
Temperature: 1.157143
Total energy: -299.998671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.998671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.126702 (E_RNA)
where:
Base-Base interactions energy: -220.527
where: short stacking energy: -79.157
Base-Backbone interact. energy: 0.188
local terms energy: -79.787737
where:
bonds (distance) C4'-P energy: -14.016
bonds (distance) P-C4' energy: -18.121
flat angles C4'-P-C4' energy: -16.371
flat angles P-C4'-P energy: -12.273
tors. eta vs tors. theta energy: -19.007
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: 26
Temperature: 1.221429
Total energy: -305.027444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.027444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.113005 (E_RNA)
where:
Base-Base interactions energy: -220.379
where: short stacking energy: -77.815
Base-Backbone interact. energy: -0.405
local terms energy: -84.328813
where:
bonds (distance) C4'-P energy: -22.447
bonds (distance) P-C4' energy: -9.527
flat angles C4'-P-C4' energy: -22.059
flat angles P-C4'-P energy: -11.055
tors. eta vs tors. theta energy: -19.240
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: 5
=====================================
Write number: 26
Temperature: 1.285714
Total energy: -288.411862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.411862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.665193 (E_RNA)
where:
Base-Base interactions energy: -201.681
where: short stacking energy: -80.294
Base-Backbone interact. energy: 0.534
local terms energy: -87.518542
where:
bonds (distance) C4'-P energy: -18.557
bonds (distance) P-C4' energy: -15.417
flat angles C4'-P-C4' energy: -19.015
flat angles P-C4'-P energy: -14.028
tors. eta vs tors. theta energy: -20.503
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -288.031940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.031940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.223118 (E_RNA)
where:
Base-Base interactions energy: -212.677
where: short stacking energy: -85.336
Base-Backbone interact. energy: -0.822
local terms energy: -74.724676
where:
bonds (distance) C4'-P energy: -9.404
bonds (distance) P-C4' energy: -14.895
flat angles C4'-P-C4' energy: -18.245
flat angles P-C4'-P energy: -13.256
tors. eta vs tors. theta energy: -18.924
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -348.800861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.800861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.800861 (E_RNA)
where:
Base-Base interactions energy: -256.814
where: short stacking energy: -100.124
Base-Backbone interact. energy: 0.530
local terms energy: -92.517041
where:
bonds (distance) C4'-P energy: -14.269
bonds (distance) P-C4' energy: -17.613
flat angles C4'-P-C4' energy: -21.561
flat angles P-C4'-P energy: -13.877
tors. eta vs tors. theta energy: -25.197
Dist. restrs. and SS energy: 0.000 (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: 27
Temperature: 0.964286
Total energy: -332.904938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.904938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.983710 (E_RNA)
where:
Base-Base interactions energy: -232.608
where: short stacking energy: -93.337
Base-Backbone interact. energy: -0.715
local terms energy: -99.661425
where:
bonds (distance) C4'-P energy: -22.038
bonds (distance) P-C4' energy: -19.887
flat angles C4'-P-C4' energy: -20.861
flat angles P-C4'-P energy: -15.955
tors. eta vs tors. theta energy: -20.921
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: 2
=====================================
Write number: 27
Temperature: 1.028571
Total energy: -334.697887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.697887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.800058 (E_RNA)
where:
Base-Base interactions energy: -238.827
where: short stacking energy: -98.008
Base-Backbone interact. energy: 0.692
local terms energy: -96.665084
where:
bonds (distance) C4'-P energy: -18.461
bonds (distance) P-C4' energy: -17.601
flat angles C4'-P-C4' energy: -21.035
flat angles P-C4'-P energy: -12.970
tors. eta vs tors. theta energy: -26.598
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: 6
=====================================
Write number: 27
Temperature: 1.092857
Total energy: -321.369777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.369777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.457217 (E_RNA)
where:
Base-Base interactions energy: -233.487
where: short stacking energy: -92.138
Base-Backbone interact. energy: 1.388
local terms energy: -89.357987
where:
bonds (distance) C4'-P energy: -20.046
bonds (distance) P-C4' energy: -14.932
flat angles C4'-P-C4' energy: -18.847
flat angles P-C4'-P energy: -11.686
tors. eta vs tors. theta energy: -23.847
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: 3
=====================================
Write number: 27
Temperature: 1.157143
Total energy: -320.029898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.029898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.332717 (E_RNA)
where:
Base-Base interactions energy: -233.453
where: short stacking energy: -87.606
Base-Backbone interact. energy: -0.564
local terms energy: -86.315596
where:
bonds (distance) C4'-P energy: -19.814
bonds (distance) P-C4' energy: -14.071
flat angles C4'-P-C4' energy: -21.023
flat angles P-C4'-P energy: -10.281
tors. eta vs tors. theta energy: -21.126
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 27
Temperature: 1.221429
Total energy: -312.082786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.082786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.367820 (E_RNA)
where:
Base-Base interactions energy: -215.491
where: short stacking energy: -82.933
Base-Backbone interact. energy: -0.264
local terms energy: -96.613102
where:
bonds (distance) C4'-P energy: -21.268
bonds (distance) P-C4' energy: -20.996
flat angles C4'-P-C4' energy: -19.569
flat angles P-C4'-P energy: -11.188
tors. eta vs tors. theta energy: -23.591
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 27
Temperature: 1.285714
Total energy: -303.027945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.027945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.469411 (E_RNA)
where:
Base-Base interactions energy: -205.084
where: short stacking energy: -81.113
Base-Backbone interact. energy: 0.282
local terms energy: -98.667547
where:
bonds (distance) C4'-P energy: -17.447
bonds (distance) P-C4' energy: -19.996
flat angles C4'-P-C4' energy: -19.020
flat angles P-C4'-P energy: -14.637
tors. eta vs tors. theta energy: -27.568
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: 8, replica: 4
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -281.521884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.521884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.737572 (E_RNA)
where:
Base-Base interactions energy: -194.233
where: short stacking energy: -78.695
Base-Backbone interact. energy: -0.515
local terms energy: -86.989796
where:
bonds (distance) C4'-P energy: -16.801
bonds (distance) P-C4' energy: -21.952
flat angles C4'-P-C4' energy: -17.203
flat angles P-C4'-P energy: -10.134
tors. eta vs tors. theta energy: -20.899
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: 8
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -336.943746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.943746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.129456 (E_RNA)
where:
Base-Base interactions energy: -240.729
where: short stacking energy: -101.695
Base-Backbone interact. energy: -0.169
local terms energy: -96.231299
where:
bonds (distance) C4'-P energy: -17.956
bonds (distance) P-C4' energy: -20.918
flat angles C4'-P-C4' energy: -19.985
flat angles P-C4'-P energy: -15.174
tors. eta vs tors. theta energy: -22.198
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: 2, replica: 7
=====================================
Write number: 28
Temperature: 0.964286
Total energy: -335.874026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.874026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.914185 (E_RNA)
where:
Base-Base interactions energy: -234.200
where: short stacking energy: -94.677
Base-Backbone interact. energy: -0.238
local terms energy: -101.476641
where:
bonds (distance) C4'-P energy: -17.073
bonds (distance) P-C4' energy: -23.681
flat angles C4'-P-C4' energy: -22.426
flat angles P-C4'-P energy: -14.947
tors. eta vs tors. theta energy: -23.349
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 28
Temperature: 1.028571
Total energy: -326.498634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.498634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.550807 (E_RNA)
where:
Base-Base interactions energy: -234.822
where: short stacking energy: -91.736
Base-Backbone interact. energy: -0.915
local terms energy: -90.813453
where:
bonds (distance) C4'-P energy: -16.523
bonds (distance) P-C4' energy: -20.898
flat angles C4'-P-C4' energy: -18.442
flat angles P-C4'-P energy: -11.793
tors. eta vs tors. theta energy: -23.158
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: 28
Temperature: 1.092857
Total energy: -324.784935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.784935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.794151 (E_RNA)
where:
Base-Base interactions energy: -233.149
where: short stacking energy: -92.177
Base-Backbone interact. energy: -0.677
local terms energy: -90.968797
where:
bonds (distance) C4'-P energy: -17.072
bonds (distance) P-C4' energy: -19.957
flat angles C4'-P-C4' energy: -15.597
flat angles P-C4'-P energy: -12.781
tors. eta vs tors. theta energy: -25.562
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 28
Temperature: 1.157143
Total energy: -324.431561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.431561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.707754 (E_RNA)
where:
Base-Base interactions energy: -230.145
where: short stacking energy: -91.550
Base-Backbone interact. energy: -0.347
local terms energy: -94.215643
where:
bonds (distance) C4'-P energy: -19.243
bonds (distance) P-C4' energy: -18.188
flat angles C4'-P-C4' energy: -20.480
flat angles P-C4'-P energy: -12.552
tors. eta vs tors. theta energy: -23.752
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: 5
=====================================
Write number: 28
Temperature: 1.221429
Total energy: -300.618647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.618647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.653262 (E_RNA)
where:
Base-Base interactions energy: -205.154
where: short stacking energy: -77.167
Base-Backbone interact. energy: -0.120
local terms energy: -95.379355
where:
bonds (distance) C4'-P energy: -17.486
bonds (distance) P-C4' energy: -22.063
flat angles C4'-P-C4' energy: -18.229
flat angles P-C4'-P energy: -15.669
tors. eta vs tors. theta energy: -21.933
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: 28
Temperature: 1.285714
Total energy: -299.820471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.820471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.090995 (E_RNA)
where:
Base-Base interactions energy: -212.806
where: short stacking energy: -86.233
Base-Backbone interact. energy: -0.587
local terms energy: -86.697682
where:
bonds (distance) C4'-P energy: -10.517
bonds (distance) P-C4' energy: -14.898
flat angles C4'-P-C4' energy: -23.353
flat angles P-C4'-P energy: -15.251
tors. eta vs tors. theta energy: -22.678
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 28
Temperature: 1.350000
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: -296.007879 (E_RNA)
where:
Base-Base interactions energy: -219.536
where: short stacking energy: -82.314
Base-Backbone interact. energy: 1.456
local terms energy: -77.927384
where:
bonds (distance) C4'-P energy: -6.923
bonds (distance) P-C4' energy: -22.418
flat angles C4'-P-C4' energy: -19.471
flat angles P-C4'-P energy: -8.596
tors. eta vs tors. theta energy: -20.519
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -350.624448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.624448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.658980 (E_RNA)
where:
Base-Base interactions energy: -248.970
where: short stacking energy: -97.635
Base-Backbone interact. energy: -0.749
local terms energy: -100.940298
where:
bonds (distance) C4'-P energy: -16.581
bonds (distance) P-C4' energy: -20.713
flat angles C4'-P-C4' energy: -21.890
flat angles P-C4'-P energy: -16.537
tors. eta vs tors. theta energy: -25.219
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: 29
Temperature: 0.964286
Total energy: -338.969708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.969708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.195922 (E_RNA)
where:
Base-Base interactions energy: -248.965
where: short stacking energy: -98.058
Base-Backbone interact. energy: 1.180
local terms energy: -91.411670
where:
bonds (distance) C4'-P energy: -20.572
bonds (distance) P-C4' energy: -12.901
flat angles C4'-P-C4' energy: -19.299
flat angles P-C4'-P energy: -13.322
tors. eta vs tors. theta energy: -25.318
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 29
Temperature: 1.028571
Total energy: -330.859351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.859351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.908739 (E_RNA)
where:
Base-Base interactions energy: -237.336
where: short stacking energy: -97.283
Base-Backbone interact. energy: -0.528
local terms energy: -93.043918
where:
bonds (distance) C4'-P energy: -17.053
bonds (distance) P-C4' energy: -16.957
flat angles C4'-P-C4' energy: -19.358
flat angles P-C4'-P energy: -15.810
tors. eta vs tors. theta energy: -23.866
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 29
Temperature: 1.092857
Total energy: -321.116100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.116100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.279013 (E_RNA)
where:
Base-Base interactions energy: -221.397
where: short stacking energy: -88.977
Base-Backbone interact. energy: -0.503
local terms energy: -99.379583
where:
bonds (distance) C4'-P energy: -20.138
bonds (distance) P-C4' energy: -19.980
flat angles C4'-P-C4' energy: -21.028
flat angles P-C4'-P energy: -13.411
tors. eta vs tors. theta energy: -24.822
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: 3
=====================================
Write number: 29
Temperature: 1.157143
Total energy: -301.406036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.406036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.467080 (E_RNA)
where:
Base-Base interactions energy: -225.443
where: short stacking energy: -80.228
Base-Backbone interact. energy: -0.343
local terms energy: -75.680724
where:
bonds (distance) C4'-P energy: -12.504
bonds (distance) P-C4' energy: -19.844
flat angles C4'-P-C4' energy: -10.820
flat angles P-C4'-P energy: -8.318
tors. eta vs tors. theta energy: -24.195
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 29
Temperature: 1.221429
Total energy: -289.800895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.800895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.981388 (E_RNA)
where:
Base-Base interactions energy: -204.504
where: short stacking energy: -81.567
Base-Backbone interact. energy: -0.313
local terms energy: -85.163935
where:
bonds (distance) C4'-P energy: -16.003
bonds (distance) P-C4' energy: -17.968
flat angles C4'-P-C4' energy: -18.064
flat angles P-C4'-P energy: -14.119
tors. eta vs tors. theta energy: -19.011
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 29
Temperature: 1.285714
Total energy: -296.499694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.499694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.724761 (E_RNA)
where:
Base-Base interactions energy: -212.687
where: short stacking energy: -82.266
Base-Backbone interact. energy: -0.643
local terms energy: -83.394143
where:
bonds (distance) C4'-P energy: -16.080
bonds (distance) P-C4' energy: -16.893
flat angles C4'-P-C4' energy: -18.433
flat angles P-C4'-P energy: -13.858
tors. eta vs tors. theta energy: -18.129
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: 8, replica: 1
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -283.191889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.191889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.537375 (E_RNA)
where:
Base-Base interactions energy: -203.162
where: short stacking energy: -80.410
Base-Backbone interact. energy: -0.059
local terms energy: -80.316681
where:
bonds (distance) C4'-P energy: -17.007
bonds (distance) P-C4' energy: -19.912
flat angles C4'-P-C4' energy: -12.502
flat angles P-C4'-P energy: -9.910
tors. eta vs tors. theta energy: -20.986
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -353.244036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.244036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.244990 (E_RNA)
where:
Base-Base interactions energy: -244.830
where: short stacking energy: -99.042
Base-Backbone interact. energy: -0.641
local terms energy: -107.774482
where:
bonds (distance) C4'-P energy: -19.708
bonds (distance) P-C4' energy: -22.049
flat angles C4'-P-C4' energy: -21.475
flat angles P-C4'-P energy: -17.127
tors. eta vs tors. theta energy: -27.415
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: 30
Temperature: 0.964286
Total energy: -338.415047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.415047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.453858 (E_RNA)
where:
Base-Base interactions energy: -240.093
where: short stacking energy: -96.762
Base-Backbone interact. energy: 2.003
local terms energy: -100.364300
where:
bonds (distance) C4'-P energy: -21.872
bonds (distance) P-C4' energy: -19.239
flat angles C4'-P-C4' energy: -21.341
flat angles P-C4'-P energy: -12.771
tors. eta vs tors. theta energy: -25.142
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 30
Temperature: 1.028571
Total energy: -332.245881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.245881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.297767 (E_RNA)
where:
Base-Base interactions energy: -240.042
where: short stacking energy: -96.837
Base-Backbone interact. energy: -0.620
local terms energy: -91.635219
where:
bonds (distance) C4'-P energy: -18.640
bonds (distance) P-C4' energy: -21.753
flat angles C4'-P-C4' energy: -18.202
flat angles P-C4'-P energy: -8.680
tors. eta vs tors. theta energy: -24.359
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: 30
Temperature: 1.092857
Total energy: -315.329944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.329944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.616673 (E_RNA)
where:
Base-Base interactions energy: -223.953
where: short stacking energy: -82.728
Base-Backbone interact. energy: 0.056
local terms energy: -91.719277
where:
bonds (distance) C4'-P energy: -17.021
bonds (distance) P-C4' energy: -22.385
flat angles C4'-P-C4' energy: -20.746
flat angles P-C4'-P energy: -11.587
tors. eta vs tors. theta energy: -19.980
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 30
Temperature: 1.157143
Total energy: -314.777808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.777808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.828528 (E_RNA)
where:
Base-Base interactions energy: -225.608
where: short stacking energy: -94.187
Base-Backbone interact. energy: -0.729
local terms energy: -88.491692
where:
bonds (distance) C4'-P energy: -13.821
bonds (distance) P-C4' energy: -22.139
flat angles C4'-P-C4' energy: -15.968
flat angles P-C4'-P energy: -12.746
tors. eta vs tors. theta energy: -23.819
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 30
Temperature: 1.221429
Total energy: -314.371377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.371377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.440486 (E_RNA)
where:
Base-Base interactions energy: -224.070
where: short stacking energy: -77.609
Base-Backbone interact. energy: -1.308
local terms energy: -89.062543
where:
bonds (distance) C4'-P energy: -14.235
bonds (distance) P-C4' energy: -19.222
flat angles C4'-P-C4' energy: -20.613
flat angles P-C4'-P energy: -13.317
tors. eta vs tors. theta energy: -21.674
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: 1
=====================================
Write number: 30
Temperature: 1.285714
Total energy: -291.833152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.833152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.166642 (E_RNA)
where:
Base-Base interactions energy: -206.422
where: short stacking energy: -82.224
Base-Backbone interact. energy: -0.823
local terms energy: -84.921504
where:
bonds (distance) C4'-P energy: -21.309
bonds (distance) P-C4' energy: -16.872
flat angles C4'-P-C4' energy: -19.078
flat angles P-C4'-P energy: -5.689
tors. eta vs tors. theta energy: -21.975
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -276.388098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.388098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.633576 (E_RNA)
where:
Base-Base interactions energy: -191.775
where: short stacking energy: -73.460
Base-Backbone interact. energy: -0.854
local terms energy: -84.004892
where:
bonds (distance) C4'-P energy: -12.510
bonds (distance) P-C4' energy: -17.563
flat angles C4'-P-C4' energy: -21.374
flat angles P-C4'-P energy: -12.974
tors. eta vs tors. theta energy: -19.584
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -342.157253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.157253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.208495 (E_RNA)
where:
Base-Base interactions energy: -243.180
where: short stacking energy: -100.633
Base-Backbone interact. energy: -0.125
local terms energy: -98.903553
where:
bonds (distance) C4'-P energy: -18.478
bonds (distance) P-C4' energy: -18.851
flat angles C4'-P-C4' energy: -19.889
flat angles P-C4'-P energy: -16.843
tors. eta vs tors. theta energy: -24.843
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: 31
Temperature: 0.964286
Total energy: -338.487844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.487844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.553895 (E_RNA)
where:
Base-Base interactions energy: -241.263
where: short stacking energy: -102.356
Base-Backbone interact. energy: -0.562
local terms energy: -96.729286
where:
bonds (distance) C4'-P energy: -20.883
bonds (distance) P-C4' energy: -18.876
flat angles C4'-P-C4' energy: -21.517
flat angles P-C4'-P energy: -12.634
tors. eta vs tors. theta energy: -22.820
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 31
Temperature: 1.028571
Total energy: -320.293416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.293416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.408993 (E_RNA)
where:
Base-Base interactions energy: -232.343
where: short stacking energy: -90.681
Base-Backbone interact. energy: -0.195
local terms energy: -87.871475
where:
bonds (distance) C4'-P energy: -16.089
bonds (distance) P-C4' energy: -21.834
flat angles C4'-P-C4' energy: -17.207
flat angles P-C4'-P energy: -11.579
tors. eta vs tors. theta energy: -21.163
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: 6
=====================================
Write number: 31
Temperature: 1.092857
Total energy: -321.585832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.585832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.807168 (E_RNA)
where:
Base-Base interactions energy: -224.883
where: short stacking energy: -93.128
Base-Backbone interact. energy: -0.233
local terms energy: -96.690904
where:
bonds (distance) C4'-P energy: -19.721
bonds (distance) P-C4' energy: -20.296
flat angles C4'-P-C4' energy: -18.753
flat angles P-C4'-P energy: -16.286
tors. eta vs tors. theta energy: -21.635
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: 3
=====================================
Write number: 31
Temperature: 1.157143
Total energy: -299.093697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.093697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.101727 (E_RNA)
where:
Base-Base interactions energy: -225.856
where: short stacking energy: -86.482
Base-Backbone interact. energy: -0.442
local terms energy: -72.803221
where:
bonds (distance) C4'-P energy: -14.905
bonds (distance) P-C4' energy: -13.359
flat angles C4'-P-C4' energy: -11.713
flat angles P-C4'-P energy: -12.947
tors. eta vs tors. theta energy: -19.879
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 31
Temperature: 1.221429
Total energy: -300.930865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.930865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.164702 (E_RNA)
where:
Base-Base interactions energy: -216.031
where: short stacking energy: -79.156
Base-Backbone interact. energy: -0.770
local terms energy: -84.363251
where:
bonds (distance) C4'-P energy: -16.937
bonds (distance) P-C4' energy: -14.847
flat angles C4'-P-C4' energy: -15.932
flat angles P-C4'-P energy: -16.109
tors. eta vs tors. theta energy: -20.538
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: 31
Temperature: 1.285714
Total energy: -291.487534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.487534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.528113 (E_RNA)
where:
Base-Base interactions energy: -209.995
where: short stacking energy: -71.118
Base-Backbone interact. energy: 0.211
local terms energy: -81.744732
where:
bonds (distance) C4'-P energy: -17.940
bonds (distance) P-C4' energy: -12.577
flat angles C4'-P-C4' energy: -19.964
flat angles P-C4'-P energy: -12.651
tors. eta vs tors. theta energy: -18.612
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: 31
Temperature: 1.350000
Total energy: -273.988053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.988053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.226944 (E_RNA)
where:
Base-Base interactions energy: -197.896
where: short stacking energy: -64.899
Base-Backbone interact. energy: 1.466
local terms energy: -77.796744
where:
bonds (distance) C4'-P energy: -14.842
bonds (distance) P-C4' energy: -19.118
flat angles C4'-P-C4' energy: -17.683
flat angles P-C4'-P energy: -6.395
tors. eta vs tors. theta energy: -19.757
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -336.484695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.484695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.558418 (E_RNA)
where:
Base-Base interactions energy: -239.984
where: short stacking energy: -93.200
Base-Backbone interact. energy: -0.572
local terms energy: -96.002280
where:
bonds (distance) C4'-P energy: -19.907
bonds (distance) P-C4' energy: -20.167
flat angles C4'-P-C4' energy: -20.769
flat angles P-C4'-P energy: -11.211
tors. eta vs tors. theta energy: -23.948
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: 2
=====================================
Write number: 32
Temperature: 0.964286
Total energy: -342.829132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.829132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.905223 (E_RNA)
where:
Base-Base interactions energy: -239.076
where: short stacking energy: -90.506
Base-Backbone interact. energy: -0.474
local terms energy: -103.354964
where:
bonds (distance) C4'-P energy: -23.645
bonds (distance) P-C4' energy: -20.602
flat angles C4'-P-C4' energy: -17.739
flat angles P-C4'-P energy: -16.055
tors. eta vs tors. theta energy: -25.314
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 32
Temperature: 1.028571
Total energy: -313.790977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.790977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.876139 (E_RNA)
where:
Base-Base interactions energy: -223.520
where: short stacking energy: -86.839
Base-Backbone interact. energy: -0.644
local terms energy: -89.711571
where:
bonds (distance) C4'-P energy: -12.636
bonds (distance) P-C4' energy: -20.597
flat angles C4'-P-C4' energy: -19.046
flat angles P-C4'-P energy: -17.183
tors. eta vs tors. theta energy: -20.249
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: 7
=====================================
Write number: 32
Temperature: 1.092857
Total energy: -319.948004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.948004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.167485 (E_RNA)
where:
Base-Base interactions energy: -232.872
where: short stacking energy: -79.835
Base-Backbone interact. energy: -0.224
local terms energy: -87.072053
where:
bonds (distance) C4'-P energy: -15.695
bonds (distance) P-C4' energy: -20.293
flat angles C4'-P-C4' energy: -19.043
flat angles P-C4'-P energy: -13.886
tors. eta vs tors. theta energy: -18.154
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: 5, replica: 3
=====================================
Write number: 32
Temperature: 1.157143
Total energy: -310.331660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.331660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.454622 (E_RNA)
where:
Base-Base interactions energy: -226.300
where: short stacking energy: -84.907
Base-Backbone interact. energy: -0.307
local terms energy: -83.847332
where:
bonds (distance) C4'-P energy: -21.905
bonds (distance) P-C4' energy: -14.142
flat angles C4'-P-C4' energy: -14.142
flat angles P-C4'-P energy: -13.839
tors. eta vs tors. theta energy: -19.818
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: 1
=====================================
Write number: 32
Temperature: 1.221429
Total energy: -308.203789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.203789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.505151 (E_RNA)
where:
Base-Base interactions energy: -217.507
where: short stacking energy: -84.819
Base-Backbone interact. energy: -1.008
local terms energy: -89.990724
where:
bonds (distance) C4'-P energy: -15.678
bonds (distance) P-C4' energy: -18.822
flat angles C4'-P-C4' energy: -20.915
flat angles P-C4'-P energy: -12.870
tors. eta vs tors. theta energy: -21.705
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: 5
=====================================
Write number: 32
Temperature: 1.285714
Total energy: -290.341711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.341711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.372155 (E_RNA)
where:
Base-Base interactions energy: -217.007
where: short stacking energy: -84.040
Base-Backbone interact. energy: 0.504
local terms energy: -73.868890
where:
bonds (distance) C4'-P energy: -16.042
bonds (distance) P-C4' energy: -11.055
flat angles C4'-P-C4' energy: -18.136
flat angles P-C4'-P energy: -8.935
tors. eta vs tors. theta energy: -19.701
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: 4
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -291.931644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.931644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.079594 (E_RNA)
where:
Base-Base interactions energy: -213.862
where: short stacking energy: -85.326
Base-Backbone interact. energy: -0.501
local terms energy: -77.717035
where:
bonds (distance) C4'-P energy: -14.867
bonds (distance) P-C4' energy: -17.444
flat angles C4'-P-C4' energy: -18.691
flat angles P-C4'-P energy: -7.781
tors. eta vs tors. theta energy: -18.934
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -337.318451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.318451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.342970 (E_RNA)
where:
Base-Base interactions energy: -242.690
where: short stacking energy: -97.840
Base-Backbone interact. energy: -1.108
local terms energy: -93.544601
where:
bonds (distance) C4'-P energy: -19.330
bonds (distance) P-C4' energy: -18.589
flat angles C4'-P-C4' energy: -20.660
flat angles P-C4'-P energy: -12.659
tors. eta vs tors. theta energy: -22.307
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 33
Temperature: 0.964286
Total energy: -323.665024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.665024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.741100 (E_RNA)
where:
Base-Base interactions energy: -227.699
where: short stacking energy: -87.657
Base-Backbone interact. energy: -0.931
local terms energy: -95.110737
where:
bonds (distance) C4'-P energy: -16.164
bonds (distance) P-C4' energy: -21.324
flat angles C4'-P-C4' energy: -21.290
flat angles P-C4'-P energy: -11.352
tors. eta vs tors. theta energy: -24.981
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 33
Temperature: 1.028571
Total energy: -334.431501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.431501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.591679 (E_RNA)
where:
Base-Base interactions energy: -240.843
where: short stacking energy: -96.300
Base-Backbone interact. energy: -0.363
local terms energy: -93.385005
where:
bonds (distance) C4'-P energy: -16.605
bonds (distance) P-C4' energy: -19.291
flat angles C4'-P-C4' energy: -20.990
flat angles P-C4'-P energy: -12.444
tors. eta vs tors. theta energy: -24.055
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 33
Temperature: 1.092857
Total energy: -313.839833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.839833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.862807 (E_RNA)
where:
Base-Base interactions energy: -233.418
where: short stacking energy: -80.816
Base-Backbone interact. energy: -0.387
local terms energy: -80.057861
where:
bonds (distance) C4'-P energy: -16.113
bonds (distance) P-C4' energy: -13.702
flat angles C4'-P-C4' energy: -15.264
flat angles P-C4'-P energy: -15.976
tors. eta vs tors. theta energy: -19.004
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: 3
=====================================
Write number: 33
Temperature: 1.157143
Total energy: -310.433505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.433505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.553675 (E_RNA)
where:
Base-Base interactions energy: -234.167
where: short stacking energy: -87.218
Base-Backbone interact. energy: -0.822
local terms energy: -75.564861
where:
bonds (distance) C4'-P energy: -11.860
bonds (distance) P-C4' energy: -11.263
flat angles C4'-P-C4' energy: -18.966
flat angles P-C4'-P energy: -11.663
tors. eta vs tors. theta energy: -21.813
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: 5
=====================================
Write number: 33
Temperature: 1.221429
Total energy: -287.380394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.380394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.403212 (E_RNA)
where:
Base-Base interactions energy: -207.617
where: short stacking energy: -77.069
Base-Backbone interact. energy: -0.037
local terms energy: -79.750096
where:
bonds (distance) C4'-P energy: -19.732
bonds (distance) P-C4' energy: -11.177
flat angles C4'-P-C4' energy: -16.325
flat angles P-C4'-P energy: -16.549
tors. eta vs tors. theta energy: -15.968
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 33
Temperature: 1.285714
Total energy: -307.236962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.236962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.557963 (E_RNA)
where:
Base-Base interactions energy: -223.725
where: short stacking energy: -83.964
Base-Backbone interact. energy: 0.728
local terms energy: -84.561149
where:
bonds (distance) C4'-P energy: -11.575
bonds (distance) P-C4' energy: -17.232
flat angles C4'-P-C4' energy: -23.844
flat angles P-C4'-P energy: -10.208
tors. eta vs tors. theta energy: -21.702
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -291.797771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.797771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.237480 (E_RNA)
where:
Base-Base interactions energy: -212.409
where: short stacking energy: -87.368
Base-Backbone interact. energy: -0.365
local terms energy: -79.463003
where:
bonds (distance) C4'-P energy: -16.370
bonds (distance) P-C4' energy: -14.357
flat angles C4'-P-C4' energy: -14.061
flat angles P-C4'-P energy: -13.973
tors. eta vs tors. theta energy: -20.702
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -340.491804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.491804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.513691 (E_RNA)
where:
Base-Base interactions energy: -245.016
where: short stacking energy: -94.377
Base-Backbone interact. energy: -1.606
local terms energy: -93.891582
where:
bonds (distance) C4'-P energy: -19.443
bonds (distance) P-C4' energy: -19.206
flat angles C4'-P-C4' energy: -20.216
flat angles P-C4'-P energy: -14.675
tors. eta vs tors. theta energy: -20.352
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: 34
Temperature: 0.964286
Total energy: -327.477688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.477688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.530241 (E_RNA)
where:
Base-Base interactions energy: -225.682
where: short stacking energy: -86.204
Base-Backbone interact. energy: 0.143
local terms energy: -101.991274
where:
bonds (distance) C4'-P energy: -17.439
bonds (distance) P-C4' energy: -21.081
flat angles C4'-P-C4' energy: -20.882
flat angles P-C4'-P energy: -19.075
tors. eta vs tors. theta energy: -23.514
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 34
Temperature: 1.028571
Total energy: -329.393725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.393725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.434251 (E_RNA)
where:
Base-Base interactions energy: -232.808
where: short stacking energy: -94.667
Base-Backbone interact. energy: -1.079
local terms energy: -95.546897
where:
bonds (distance) C4'-P energy: -14.972
bonds (distance) P-C4' energy: -21.562
flat angles C4'-P-C4' energy: -16.724
flat angles P-C4'-P energy: -16.391
tors. eta vs tors. theta energy: -25.898
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 34
Temperature: 1.092857
Total energy: -313.754552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.754552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.764241 (E_RNA)
where:
Base-Base interactions energy: -234.843
where: short stacking energy: -87.887
Base-Backbone interact. energy: -0.700
local terms energy: -78.220666
where:
bonds (distance) C4'-P energy: -16.354
bonds (distance) P-C4' energy: -16.368
flat angles C4'-P-C4' energy: -14.789
flat angles P-C4'-P energy: -12.667
tors. eta vs tors. theta energy: -18.043
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 34
Temperature: 1.157143
Total energy: -305.746518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.746518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.054696 (E_RNA)
where:
Base-Base interactions energy: -221.890
where: short stacking energy: -86.520
Base-Backbone interact. energy: -0.545
local terms energy: -83.620065
where:
bonds (distance) C4'-P energy: -14.905
bonds (distance) P-C4' energy: -20.544
flat angles C4'-P-C4' energy: -16.956
flat angles P-C4'-P energy: -9.753
tors. eta vs tors. theta energy: -21.462
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: 5
=====================================
Write number: 34
Temperature: 1.221429
Total energy: -305.355321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.355321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.740155 (E_RNA)
where:
Base-Base interactions energy: -219.001
where: short stacking energy: -84.922
Base-Backbone interact. energy: -0.722
local terms energy: -86.017098
where:
bonds (distance) C4'-P energy: -18.781
bonds (distance) P-C4' energy: -17.224
flat angles C4'-P-C4' energy: -16.876
flat angles P-C4'-P energy: -8.909
tors. eta vs tors. theta energy: -24.227
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 34
Temperature: 1.285714
Total energy: -302.319938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.319938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.688984 (E_RNA)
where:
Base-Base interactions energy: -217.515
where: short stacking energy: -90.959
Base-Backbone interact. energy: -0.406
local terms energy: -84.768041
where:
bonds (distance) C4'-P energy: -17.494
bonds (distance) P-C4' energy: -19.861
flat angles C4'-P-C4' energy: -16.640
flat angles P-C4'-P energy: -11.023
tors. eta vs tors. theta energy: -19.751
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -290.864137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.864137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.153713 (E_RNA)
where:
Base-Base interactions energy: -220.297
where: short stacking energy: -83.487
Base-Backbone interact. energy: -0.073
local terms energy: -70.783965
where:
bonds (distance) C4'-P energy: -7.920
bonds (distance) P-C4' energy: -12.627
flat angles C4'-P-C4' energy: -15.183
flat angles P-C4'-P energy: -14.982
tors. eta vs tors. theta energy: -20.072
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: 1, replica: 8
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -328.750255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.750255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.822243 (E_RNA)
where:
Base-Base interactions energy: -234.382
where: short stacking energy: -92.774
Base-Backbone interact. energy: -0.404
local terms energy: -94.036657
where:
bonds (distance) C4'-P energy: -19.090
bonds (distance) P-C4' energy: -20.931
flat angles C4'-P-C4' energy: -17.208
flat angles P-C4'-P energy: -10.305
tors. eta vs tors. theta energy: -26.502
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: 35
Temperature: 0.964286
Total energy: -335.778292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.778292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.837441 (E_RNA)
where:
Base-Base interactions energy: -235.551
where: short stacking energy: -102.579
Base-Backbone interact. energy: -0.513
local terms energy: -99.774110
where:
bonds (distance) C4'-P energy: -18.710
bonds (distance) P-C4' energy: -19.962
flat angles C4'-P-C4' energy: -21.554
flat angles P-C4'-P energy: -13.777
tors. eta vs tors. theta energy: -25.772
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: 6
=====================================
Write number: 35
Temperature: 1.028571
Total energy: -326.959864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.959864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.038650 (E_RNA)
where:
Base-Base interactions energy: -237.974
where: short stacking energy: -94.851
Base-Backbone interact. energy: -0.863
local terms energy: -88.201636
where:
bonds (distance) C4'-P energy: -15.781
bonds (distance) P-C4' energy: -18.161
flat angles C4'-P-C4' energy: -16.807
flat angles P-C4'-P energy: -16.182
tors. eta vs tors. theta energy: -21.271
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: 35
Temperature: 1.092857
Total energy: -318.826928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.826928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.852241 (E_RNA)
where:
Base-Base interactions energy: -227.329
where: short stacking energy: -87.929
Base-Backbone interact. energy: -0.335
local terms energy: -91.188513
where:
bonds (distance) C4'-P energy: -17.835
bonds (distance) P-C4' energy: -17.925
flat angles C4'-P-C4' energy: -19.596
flat angles P-C4'-P energy: -15.368
tors. eta vs tors. theta energy: -20.464
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: 7
=====================================
Write number: 35
Temperature: 1.157143
Total energy: -321.506107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.506107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.551617 (E_RNA)
where:
Base-Base interactions energy: -234.561
where: short stacking energy: -93.260
Base-Backbone interact. energy: -0.230
local terms energy: -86.760698
where:
bonds (distance) C4'-P energy: -17.740
bonds (distance) P-C4' energy: -19.382
flat angles C4'-P-C4' energy: -12.092
flat angles P-C4'-P energy: -15.201
tors. eta vs tors. theta energy: -22.346
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: 35
Temperature: 1.221429
Total energy: -303.929164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.929164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.942232 (E_RNA)
where:
Base-Base interactions energy: -213.362
where: short stacking energy: -79.920
Base-Backbone interact. energy: -0.449
local terms energy: -90.131752
where:
bonds (distance) C4'-P energy: -19.426
bonds (distance) P-C4' energy: -19.922
flat angles C4'-P-C4' energy: -17.138
flat angles P-C4'-P energy: -14.239
tors. eta vs tors. theta energy: -19.406
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 35
Temperature: 1.285714
Total energy: -292.944604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.944604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.016509 (E_RNA)
where:
Base-Base interactions energy: -219.232
where: short stacking energy: -80.353
Base-Backbone interact. energy: 0.851
local terms energy: -74.635877
where:
bonds (distance) C4'-P energy: -16.757
bonds (distance) P-C4' energy: -10.175
flat angles C4'-P-C4' energy: -20.284
flat angles P-C4'-P energy: -9.594
tors. eta vs tors. theta energy: -17.827
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -294.119065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.119065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.146150 (E_RNA)
where:
Base-Base interactions energy: -212.654
where: short stacking energy: -80.015
Base-Backbone interact. energy: -0.772
local terms energy: -80.719969
where:
bonds (distance) C4'-P energy: -10.981
bonds (distance) P-C4' energy: -20.462
flat angles C4'-P-C4' energy: -18.630
flat angles P-C4'-P energy: -10.898
tors. eta vs tors. theta energy: -19.749
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: 1, replica: 2
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -349.961584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.961584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.961584 (E_RNA)
where:
Base-Base interactions energy: -257.264
where: short stacking energy: -99.336
Base-Backbone interact. energy: -0.632
local terms energy: -92.066033
where:
bonds (distance) C4'-P energy: -15.684
bonds (distance) P-C4' energy: -19.688
flat angles C4'-P-C4' energy: -20.818
flat angles P-C4'-P energy: -11.888
tors. eta vs tors. theta energy: -23.989
Dist. restrs. and SS energy: 0.000 (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: 36
Temperature: 0.964286
Total energy: -330.500548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.500548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.500548 (E_RNA)
where:
Base-Base interactions energy: -233.660
where: short stacking energy: -87.918
Base-Backbone interact. energy: -0.348
local terms energy: -96.492822
where:
bonds (distance) C4'-P energy: -17.731
bonds (distance) P-C4' energy: -18.399
flat angles C4'-P-C4' energy: -20.952
flat angles P-C4'-P energy: -14.211
tors. eta vs tors. theta energy: -25.200
Dist. restrs. and SS energy: -0.000 (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: 36
Temperature: 1.028571
Total energy: -330.663517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.663517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.743701 (E_RNA)
where:
Base-Base interactions energy: -248.884
where: short stacking energy: -93.909
Base-Backbone interact. energy: 4.595
local terms energy: -86.454602
where:
bonds (distance) C4'-P energy: -14.105
bonds (distance) P-C4' energy: -20.977
flat angles C4'-P-C4' energy: -18.219
flat angles P-C4'-P energy: -9.569
tors. eta vs tors. theta energy: -23.585
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: 36
Temperature: 1.092857
Total energy: -319.759554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.759554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.762308 (E_RNA)
where:
Base-Base interactions energy: -226.069
where: short stacking energy: -92.041
Base-Backbone interact. energy: -0.469
local terms energy: -93.224828
where:
bonds (distance) C4'-P energy: -14.328
bonds (distance) P-C4' energy: -17.393
flat angles C4'-P-C4' energy: -22.855
flat angles P-C4'-P energy: -12.242
tors. eta vs tors. theta energy: -26.407
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: 7
=====================================
Write number: 36
Temperature: 1.157143
Total energy: -324.260146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.260146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.493017 (E_RNA)
where:
Base-Base interactions energy: -238.363
where: short stacking energy: -91.653
Base-Backbone interact. energy: -0.209
local terms energy: -85.921122
where:
bonds (distance) C4'-P energy: -14.576
bonds (distance) P-C4' energy: -18.410
flat angles C4'-P-C4' energy: -20.555
flat angles P-C4'-P energy: -8.931
tors. eta vs tors. theta energy: -23.450
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 36
Temperature: 1.221429
Total energy: -310.126982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.126982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.431842 (E_RNA)
where:
Base-Base interactions energy: -225.189
where: short stacking energy: -89.127
Base-Backbone interact. energy: 0.085
local terms energy: -85.328346
where:
bonds (distance) C4'-P energy: -14.002
bonds (distance) P-C4' energy: -19.552
flat angles C4'-P-C4' energy: -16.842
flat angles P-C4'-P energy: -11.394
tors. eta vs tors. theta energy: -23.538
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: 7, replica: 5
=====================================
Write number: 36
Temperature: 1.285714
Total energy: -303.071952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.071952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.254120 (E_RNA)
where:
Base-Base interactions energy: -221.151
where: short stacking energy: -83.268
Base-Backbone interact. energy: 0.062
local terms energy: -82.164918
where:
bonds (distance) C4'-P energy: -15.440
bonds (distance) P-C4' energy: -12.869
flat angles C4'-P-C4' energy: -18.436
flat angles P-C4'-P energy: -15.440
tors. eta vs tors. theta energy: -19.981
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: 8, replica: 4
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -294.204109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.204109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.281908 (E_RNA)
where:
Base-Base interactions energy: -214.878
where: short stacking energy: -87.755
Base-Backbone interact. energy: -0.249
local terms energy: -79.154757
where:
bonds (distance) C4'-P energy: -18.118
bonds (distance) P-C4' energy: -11.245
flat angles C4'-P-C4' energy: -17.874
flat angles P-C4'-P energy: -10.391
tors. eta vs tors. theta energy: -21.526
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: 2
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -343.371143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.371143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.371143 (E_RNA)
where:
Base-Base interactions energy: -240.877
where: short stacking energy: -101.283
Base-Backbone interact. energy: -0.673
local terms energy: -101.821081
where:
bonds (distance) C4'-P energy: -19.712
bonds (distance) P-C4' energy: -18.777
flat angles C4'-P-C4' energy: -21.107
flat angles P-C4'-P energy: -15.227
tors. eta vs tors. theta energy: -26.997
Dist. restrs. and SS energy: 0.000 (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: 37
Temperature: 0.964286
Total energy: -346.261751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.261751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.353087 (E_RNA)
where:
Base-Base interactions energy: -255.418
where: short stacking energy: -105.898
Base-Backbone interact. energy: -0.654
local terms energy: -90.280390
where:
bonds (distance) C4'-P energy: -14.975
bonds (distance) P-C4' energy: -20.302
flat angles C4'-P-C4' energy: -22.482
flat angles P-C4'-P energy: -8.007
tors. eta vs tors. theta energy: -24.514
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: 37
Temperature: 1.028571
Total energy: -325.323217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.323217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.443648 (E_RNA)
where:
Base-Base interactions energy: -223.007
where: short stacking energy: -90.949
Base-Backbone interact. energy: -0.758
local terms energy: -101.678408
where:
bonds (distance) C4'-P energy: -21.347
bonds (distance) P-C4' energy: -20.928
flat angles C4'-P-C4' energy: -20.371
flat angles P-C4'-P energy: -15.017
tors. eta vs tors. theta energy: -24.015
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: 7
=====================================
Write number: 37
Temperature: 1.092857
Total energy: -330.976772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.976772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.326468 (E_RNA)
where:
Base-Base interactions energy: -238.962
where: short stacking energy: -92.290
Base-Backbone interact. energy: -0.604
local terms energy: -91.760371
where:
bonds (distance) C4'-P energy: -19.852
bonds (distance) P-C4' energy: -21.284
flat angles C4'-P-C4' energy: -16.421
flat angles P-C4'-P energy: -8.431
tors. eta vs tors. theta energy: -25.772
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 37
Temperature: 1.157143
Total energy: -320.804456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.804456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.840608 (E_RNA)
where:
Base-Base interactions energy: -232.605
where: short stacking energy: -98.091
Base-Backbone interact. energy: -1.104
local terms energy: -87.131426
where:
bonds (distance) C4'-P energy: -11.245
bonds (distance) P-C4' energy: -16.413
flat angles C4'-P-C4' energy: -20.856
flat angles P-C4'-P energy: -13.673
tors. eta vs tors. theta energy: -24.944
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 37
Temperature: 1.221429
Total energy: -288.012783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.012783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.175686 (E_RNA)
where:
Base-Base interactions energy: -199.872
where: short stacking energy: -71.330
Base-Backbone interact. energy: -0.649
local terms energy: -87.654604
where:
bonds (distance) C4'-P energy: -18.583
bonds (distance) P-C4' energy: -15.662
flat angles C4'-P-C4' energy: -20.124
flat angles P-C4'-P energy: -15.404
tors. eta vs tors. theta energy: -17.882
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 37
Temperature: 1.285714
Total energy: -307.232288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.232288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.393142 (E_RNA)
where:
Base-Base interactions energy: -223.861
where: short stacking energy: -91.678
Base-Backbone interact. energy: 0.054
local terms energy: -83.586097
where:
bonds (distance) C4'-P energy: -12.789
bonds (distance) P-C4' energy: -16.944
flat angles C4'-P-C4' energy: -19.344
flat angles P-C4'-P energy: -10.991
tors. eta vs tors. theta energy: -23.519
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: 4
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -297.233149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.233149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.277461 (E_RNA)
where:
Base-Base interactions energy: -220.068
where: short stacking energy: -85.930
Base-Backbone interact. energy: -0.642
local terms energy: -76.567445
where:
bonds (distance) C4'-P energy: -13.873
bonds (distance) P-C4' energy: -15.265
flat angles C4'-P-C4' energy: -16.505
flat angles P-C4'-P energy: -11.807
tors. eta vs tors. theta energy: -19.117
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -343.258435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.258435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.421587 (E_RNA)
where:
Base-Base interactions energy: -244.099
where: short stacking energy: -95.832
Base-Backbone interact. energy: -0.679
local terms energy: -98.643959
where:
bonds (distance) C4'-P energy: -19.837
bonds (distance) P-C4' energy: -20.055
flat angles C4'-P-C4' energy: -21.009
flat angles P-C4'-P energy: -14.294
tors. eta vs tors. theta energy: -23.450
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: 2, replica: 2
=====================================
Write number: 38
Temperature: 0.964286
Total energy: -336.123674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.123674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.200849 (E_RNA)
where:
Base-Base interactions energy: -235.067
where: short stacking energy: -89.539
Base-Backbone interact. energy: -0.319
local terms energy: -100.814478
where:
bonds (distance) C4'-P energy: -19.574
bonds (distance) P-C4' energy: -17.831
flat angles C4'-P-C4' energy: -23.020
flat angles P-C4'-P energy: -14.214
tors. eta vs tors. theta energy: -26.174
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: 7
=====================================
Write number: 38
Temperature: 1.028571
Total energy: -336.273928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.273928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.601779 (E_RNA)
where:
Base-Base interactions energy: -238.447
where: short stacking energy: -91.823
Base-Backbone interact. energy: -0.255
local terms energy: -97.900034
where:
bonds (distance) C4'-P energy: -20.764
bonds (distance) P-C4' energy: -19.817
flat angles C4'-P-C4' energy: -19.625
flat angles P-C4'-P energy: -12.429
tors. eta vs tors. theta energy: -25.265
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 38
Temperature: 1.092857
Total energy: -323.128488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.128488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.311028 (E_RNA)
where:
Base-Base interactions energy: -236.418
where: short stacking energy: -94.029
Base-Backbone interact. energy: -0.590
local terms energy: -86.303533
where:
bonds (distance) C4'-P energy: -12.123
bonds (distance) P-C4' energy: -19.138
flat angles C4'-P-C4' energy: -21.696
flat angles P-C4'-P energy: -8.552
tors. eta vs tors. theta energy: -24.796
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 38
Temperature: 1.157143
Total energy: -315.908158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.908158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.928877 (E_RNA)
where:
Base-Base interactions energy: -227.101
where: short stacking energy: -88.394
Base-Backbone interact. energy: 1.272
local terms energy: -90.100128
where:
bonds (distance) C4'-P energy: -18.701
bonds (distance) P-C4' energy: -19.560
flat angles C4'-P-C4' energy: -17.513
flat angles P-C4'-P energy: -14.292
tors. eta vs tors. theta energy: -20.035
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 38
Temperature: 1.221429
Total energy: -304.394897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.394897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.432333 (E_RNA)
where:
Base-Base interactions energy: -211.730
where: short stacking energy: -78.678
Base-Backbone interact. energy: -0.048
local terms energy: -92.654186
where:
bonds (distance) C4'-P energy: -20.083
bonds (distance) P-C4' energy: -21.743
flat angles C4'-P-C4' energy: -20.730
flat angles P-C4'-P energy: -11.901
tors. eta vs tors. theta energy: -18.196
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: 4
=====================================
Write number: 38
Temperature: 1.285714
Total energy: -283.075144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.075144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.410051 (E_RNA)
where:
Base-Base interactions energy: -201.654
where: short stacking energy: -79.182
Base-Backbone interact. energy: -0.238
local terms energy: -81.518217
where:
bonds (distance) C4'-P energy: -13.362
bonds (distance) P-C4' energy: -19.044
flat angles C4'-P-C4' energy: -17.357
flat angles P-C4'-P energy: -7.722
tors. eta vs tors. theta energy: -24.033
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: 1
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -297.504547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.504547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.612252 (E_RNA)
where:
Base-Base interactions energy: -217.917
where: short stacking energy: -89.719
Base-Backbone interact. energy: 0.541
local terms energy: -80.236049
where:
bonds (distance) C4'-P energy: -13.050
bonds (distance) P-C4' energy: -20.964
flat angles C4'-P-C4' energy: -15.269
flat angles P-C4'-P energy: -8.123
tors. eta vs tors. theta energy: -22.830
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -343.915988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.915988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.939264 (E_RNA)
where:
Base-Base interactions energy: -248.867
where: short stacking energy: -94.806
Base-Backbone interact. energy: -0.414
local terms energy: -94.658387
where:
bonds (distance) C4'-P energy: -18.540
bonds (distance) P-C4' energy: -17.443
flat angles C4'-P-C4' energy: -21.017
flat angles P-C4'-P energy: -14.392
tors. eta vs tors. theta energy: -23.267
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 39
Temperature: 0.964286
Total energy: -344.297690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.297690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.355701 (E_RNA)
where:
Base-Base interactions energy: -243.076
where: short stacking energy: -97.461
Base-Backbone interact. energy: -0.797
local terms energy: -100.482845
where:
bonds (distance) C4'-P energy: -18.391
bonds (distance) P-C4' energy: -22.486
flat angles C4'-P-C4' energy: -20.246
flat angles P-C4'-P energy: -14.961
tors. eta vs tors. theta energy: -24.399
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: 39
Temperature: 1.028571
Total energy: -331.858452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.858452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.972249 (E_RNA)
where:
Base-Base interactions energy: -236.459
where: short stacking energy: -94.937
Base-Backbone interact. energy: -1.159
local terms energy: -94.355070
where:
bonds (distance) C4'-P energy: -18.482
bonds (distance) P-C4' energy: -20.250
flat angles C4'-P-C4' energy: -16.635
flat angles P-C4'-P energy: -11.018
tors. eta vs tors. theta energy: -27.970
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: 3
=====================================
Write number: 39
Temperature: 1.092857
Total energy: -329.576109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.576109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.061680 (E_RNA)
where:
Base-Base interactions energy: -235.230
where: short stacking energy: -98.466
Base-Backbone interact. energy: -0.049
local terms energy: -94.782909
where:
bonds (distance) C4'-P energy: -19.128
bonds (distance) P-C4' energy: -18.853
flat angles C4'-P-C4' energy: -15.919
flat angles P-C4'-P energy: -16.051
tors. eta vs tors. theta energy: -24.832
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 39
Temperature: 1.157143
Total energy: -319.470892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.470892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.641795 (E_RNA)
where:
Base-Base interactions energy: -221.461
where: short stacking energy: -84.109
Base-Backbone interact. energy: -0.326
local terms energy: -97.854653
where:
bonds (distance) C4'-P energy: -18.758
bonds (distance) P-C4' energy: -17.225
flat angles C4'-P-C4' energy: -22.331
flat angles P-C4'-P energy: -15.082
tors. eta vs tors. theta energy: -24.457
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 39
Temperature: 1.221429
Total energy: -294.475571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.475571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.499987 (E_RNA)
where:
Base-Base interactions energy: -211.556
where: short stacking energy: -89.474
Base-Backbone interact. energy: -0.899
local terms energy: -82.044325
where:
bonds (distance) C4'-P energy: -11.373
bonds (distance) P-C4' energy: -19.740
flat angles C4'-P-C4' energy: -21.441
flat angles P-C4'-P energy: -7.432
tors. eta vs tors. theta energy: -22.059
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: 4
=====================================
Write number: 39
Temperature: 1.285714
Total energy: -288.801048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.801048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.961572 (E_RNA)
where:
Base-Base interactions energy: -212.380
where: short stacking energy: -83.045
Base-Backbone interact. energy: -0.229
local terms energy: -76.352187
where:
bonds (distance) C4'-P energy: -14.614
bonds (distance) P-C4' energy: -12.706
flat angles C4'-P-C4' energy: -19.195
flat angles P-C4'-P energy: -9.190
tors. eta vs tors. theta energy: -20.646
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: 1
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -291.578120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.578120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.646166 (E_RNA)
where:
Base-Base interactions energy: -221.289
where: short stacking energy: -87.833
Base-Backbone interact. energy: -0.399
local terms energy: -69.958417
where:
bonds (distance) C4'-P energy: -11.855
bonds (distance) P-C4' energy: -15.940
flat angles C4'-P-C4' energy: -15.141
flat angles P-C4'-P energy: -6.444
tors. eta vs tors. theta energy: -20.578
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -349.914583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.914583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.965208 (E_RNA)
where:
Base-Base interactions energy: -251.768
where: short stacking energy: -96.694
Base-Backbone interact. energy: -0.718
local terms energy: -97.479076
where:
bonds (distance) C4'-P energy: -15.976
bonds (distance) P-C4' energy: -20.328
flat angles C4'-P-C4' energy: -20.039
flat angles P-C4'-P energy: -14.553
tors. eta vs tors. theta energy: -26.583
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: 7
=====================================
Write number: 40
Temperature: 0.964286
Total energy: -338.329623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.329623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.414799 (E_RNA)
where:
Base-Base interactions energy: -238.448
where: short stacking energy: -98.926
Base-Backbone interact. energy: -0.902
local terms energy: -99.064883
where:
bonds (distance) C4'-P energy: -17.881
bonds (distance) P-C4' energy: -17.847
flat angles C4'-P-C4' energy: -24.132
flat angles P-C4'-P energy: -13.947
tors. eta vs tors. theta energy: -25.258
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: 2
=====================================
Write number: 40
Temperature: 1.028571
Total energy: -329.163465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.163465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.294355 (E_RNA)
where:
Base-Base interactions energy: -232.844
where: short stacking energy: -94.012
Base-Backbone interact. energy: -0.293
local terms energy: -96.157830
where:
bonds (distance) C4'-P energy: -19.949
bonds (distance) P-C4' energy: -17.320
flat angles C4'-P-C4' energy: -18.785
flat angles P-C4'-P energy: -14.369
tors. eta vs tors. theta energy: -25.734
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: 3
=====================================
Write number: 40
Temperature: 1.092857
Total energy: -332.622907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.622907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.907539 (E_RNA)
where:
Base-Base interactions energy: -236.982
where: short stacking energy: -93.784
Base-Backbone interact. energy: 0.252
local terms energy: -96.177176
where:
bonds (distance) C4'-P energy: -17.761
bonds (distance) P-C4' energy: -19.972
flat angles C4'-P-C4' energy: -19.834
flat angles P-C4'-P energy: -14.430
tors. eta vs tors. theta energy: -24.179
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: 5
=====================================
Write number: 40
Temperature: 1.157143
Total energy: -305.394741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.394741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.719925 (E_RNA)
where:
Base-Base interactions energy: -221.093
where: short stacking energy: -79.890
Base-Backbone interact. energy: -0.142
local terms energy: -84.484506
where:
bonds (distance) C4'-P energy: -15.439
bonds (distance) P-C4' energy: -14.698
flat angles C4'-P-C4' energy: -17.849
flat angles P-C4'-P energy: -13.427
tors. eta vs tors. theta energy: -23.073
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 40
Temperature: 1.221429
Total energy: -321.215925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.215925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.548703 (E_RNA)
where:
Base-Base interactions energy: -225.319
where: short stacking energy: -84.563
Base-Backbone interact. energy: 0.688
local terms energy: -96.917858
where:
bonds (distance) C4'-P energy: -17.754
bonds (distance) P-C4' energy: -19.982
flat angles C4'-P-C4' energy: -21.084
flat angles P-C4'-P energy: -15.072
tors. eta vs tors. theta energy: -23.025
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: 40
Temperature: 1.285714
Total energy: -299.226611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.226611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.497764 (E_RNA)
where:
Base-Base interactions energy: -220.286
where: short stacking energy: -78.406
Base-Backbone interact. energy: -0.719
local terms energy: -78.492965
where:
bonds (distance) C4'-P energy: -11.941
bonds (distance) P-C4' energy: -14.225
flat angles C4'-P-C4' energy: -17.249
flat angles P-C4'-P energy: -17.925
tors. eta vs tors. theta energy: -17.152
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -285.353908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.353908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.584266 (E_RNA)
where:
Base-Base interactions energy: -200.979
where: short stacking energy: -73.998
Base-Backbone interact. energy: -0.596
local terms energy: -84.009507
where:
bonds (distance) C4'-P energy: -15.243
bonds (distance) P-C4' energy: -14.958
flat angles C4'-P-C4' energy: -18.534
flat angles P-C4'-P energy: -11.706
tors. eta vs tors. theta energy: -23.568
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: 41
Temperature: 0.900000
Total energy: -345.608807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.608807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.913608 (E_RNA)
where:
Base-Base interactions energy: -249.609
where: short stacking energy: -110.021
Base-Backbone interact. energy: -0.811
local terms energy: -95.494063
where:
bonds (distance) C4'-P energy: -17.840
bonds (distance) P-C4' energy: -14.158
flat angles C4'-P-C4' energy: -21.745
flat angles P-C4'-P energy: -14.619
tors. eta vs tors. theta energy: -27.132
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 41
Temperature: 0.964286
Total energy: -333.908726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.908726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.908726 (E_RNA)
where:
Base-Base interactions energy: -234.841
where: short stacking energy: -93.910
Base-Backbone interact. energy: -0.523
local terms energy: -98.544970
where:
bonds (distance) C4'-P energy: -15.229
bonds (distance) P-C4' energy: -21.520
flat angles C4'-P-C4' energy: -17.626
flat angles P-C4'-P energy: -16.481
tors. eta vs tors. theta energy: -27.689
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 41
Temperature: 1.028571
Total energy: -336.532811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.532811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.801762 (E_RNA)
where:
Base-Base interactions energy: -243.155
where: short stacking energy: -98.077
Base-Backbone interact. energy: -0.621
local terms energy: -93.025828
where:
bonds (distance) C4'-P energy: -16.528
bonds (distance) P-C4' energy: -19.721
flat angles C4'-P-C4' energy: -17.627
flat angles P-C4'-P energy: -14.420
tors. eta vs tors. theta energy: -24.730
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: 5
=====================================
Write number: 41
Temperature: 1.092857
Total energy: -314.123014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.123014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.412004 (E_RNA)
where:
Base-Base interactions energy: -220.679
where: short stacking energy: -92.114
Base-Backbone interact. energy: -0.620
local terms energy: -93.113137
where:
bonds (distance) C4'-P energy: -14.537
bonds (distance) P-C4' energy: -17.138
flat angles C4'-P-C4' energy: -22.441
flat angles P-C4'-P energy: -15.336
tors. eta vs tors. theta energy: -23.661
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 41
Temperature: 1.157143
Total energy: -322.153350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.153350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.469881 (E_RNA)
where:
Base-Base interactions energy: -234.783
where: short stacking energy: -90.188
Base-Backbone interact. energy: 1.374
local terms energy: -89.060847
where:
bonds (distance) C4'-P energy: -14.946
bonds (distance) P-C4' energy: -19.520
flat angles C4'-P-C4' energy: -15.445
flat angles P-C4'-P energy: -14.096
tors. eta vs tors. theta energy: -25.054
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 41
Temperature: 1.221429
Total energy: -279.366734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.366734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.898554 (E_RNA)
where:
Base-Base interactions energy: -191.848
where: short stacking energy: -78.904
Base-Backbone interact. energy: 0.891
local terms energy: -88.940995
where:
bonds (distance) C4'-P energy: -20.523
bonds (distance) P-C4' energy: -17.699
flat angles C4'-P-C4' energy: -18.601
flat angles P-C4'-P energy: -12.958
tors. eta vs tors. theta energy: -19.160
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 41
Temperature: 1.285714
Total energy: -291.837864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.837864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.971738 (E_RNA)
where:
Base-Base interactions energy: -208.287
where: short stacking energy: -77.457
Base-Backbone interact. energy: -0.769
local terms energy: -82.915556
where:
bonds (distance) C4'-P energy: -19.822
bonds (distance) P-C4' energy: -10.651
flat angles C4'-P-C4' energy: -19.810
flat angles P-C4'-P energy: -14.473
tors. eta vs tors. theta energy: -18.160
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: 41
Temperature: 1.350000
Total energy: -259.574086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.574086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.746771 (E_RNA)
where:
Base-Base interactions energy: -183.371
where: short stacking energy: -61.766
Base-Backbone interact. energy: -1.181
local terms energy: -75.194671
where:
bonds (distance) C4'-P energy: -17.492
bonds (distance) P-C4' energy: -19.799
flat angles C4'-P-C4' energy: -12.850
flat angles P-C4'-P energy: -17.067
tors. eta vs tors. theta energy: -7.986
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -344.736952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.736952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.789154 (E_RNA)
where:
Base-Base interactions energy: -240.411
where: short stacking energy: -100.948
Base-Backbone interact. energy: -0.674
local terms energy: -103.703508
where:
bonds (distance) C4'-P energy: -20.846
bonds (distance) P-C4' energy: -19.914
flat angles C4'-P-C4' energy: -20.882
flat angles P-C4'-P energy: -14.795
tors. eta vs tors. theta energy: -27.266
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: 2
=====================================
Write number: 42
Temperature: 0.964286
Total energy: -336.601802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.601802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.601802 (E_RNA)
where:
Base-Base interactions energy: -246.661
where: short stacking energy: -95.267
Base-Backbone interact. energy: -0.875
local terms energy: -89.066191
where:
bonds (distance) C4'-P energy: -17.436
bonds (distance) P-C4' energy: -16.844
flat angles C4'-P-C4' energy: -17.953
flat angles P-C4'-P energy: -10.439
tors. eta vs tors. theta energy: -26.395
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 42
Temperature: 1.028571
Total energy: -338.115948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.115948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.338341 (E_RNA)
where:
Base-Base interactions energy: -246.521
where: short stacking energy: -106.785
Base-Backbone interact. energy: -0.265
local terms energy: -91.552921
where:
bonds (distance) C4'-P energy: -17.394
bonds (distance) P-C4' energy: -17.415
flat angles C4'-P-C4' energy: -16.512
flat angles P-C4'-P energy: -17.149
tors. eta vs tors. theta energy: -23.084
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: 42
Temperature: 1.092857
Total energy: -326.967541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.967541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.187615 (E_RNA)
where:
Base-Base interactions energy: -233.918
where: short stacking energy: -89.384
Base-Backbone interact. energy: -0.410
local terms energy: -92.859660
where:
bonds (distance) C4'-P energy: -14.988
bonds (distance) P-C4' energy: -20.355
flat angles C4'-P-C4' energy: -18.039
flat angles P-C4'-P energy: -14.796
tors. eta vs tors. theta energy: -24.682
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 42
Temperature: 1.157143
Total energy: -295.057478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.057478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.102639 (E_RNA)
where:
Base-Base interactions energy: -217.692
where: short stacking energy: -83.536
Base-Backbone interact. energy: -1.236
local terms energy: -76.175358
where:
bonds (distance) C4'-P energy: -9.445
bonds (distance) P-C4' energy: -14.363
flat angles C4'-P-C4' energy: -20.992
flat angles P-C4'-P energy: -9.156
tors. eta vs tors. theta energy: -22.219
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: 3
=====================================
Write number: 42
Temperature: 1.221429
Total energy: -304.254077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.254077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.310328 (E_RNA)
where:
Base-Base interactions energy: -220.530
where: short stacking energy: -83.197
Base-Backbone interact. energy: 0.160
local terms energy: -83.940554
where:
bonds (distance) C4'-P energy: -15.270
bonds (distance) P-C4' energy: -17.074
flat angles C4'-P-C4' energy: -21.559
flat angles P-C4'-P energy: -12.235
tors. eta vs tors. theta energy: -17.803
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: 42
Temperature: 1.285714
Total energy: -292.883384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.883384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.955053 (E_RNA)
where:
Base-Base interactions energy: -214.511
where: short stacking energy: -84.864
Base-Backbone interact. energy: -0.633
local terms energy: -77.810721
where:
bonds (distance) C4'-P energy: -12.326
bonds (distance) P-C4' energy: -16.369
flat angles C4'-P-C4' energy: -16.773
flat angles P-C4'-P energy: -12.522
tors. eta vs tors. theta energy: -19.821
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -281.435989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.435989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.471783 (E_RNA)
where:
Base-Base interactions energy: -206.054
where: short stacking energy: -85.512
Base-Backbone interact. energy: -0.326
local terms energy: -75.091868
where:
bonds (distance) C4'-P energy: -9.838
bonds (distance) P-C4' energy: -18.706
flat angles C4'-P-C4' energy: -16.511
flat angles P-C4'-P energy: -11.530
tors. eta vs tors. theta energy: -18.507
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -348.719397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.719397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.815426 (E_RNA)
where:
Base-Base interactions energy: -243.401
where: short stacking energy: -97.600
Base-Backbone interact. energy: -0.570
local terms energy: -104.844504
where:
bonds (distance) C4'-P energy: -21.951
bonds (distance) P-C4' energy: -21.967
flat angles C4'-P-C4' energy: -19.186
flat angles P-C4'-P energy: -17.448
tors. eta vs tors. theta energy: -24.292
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 43
Temperature: 0.964286
Total energy: -343.052556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.052556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.405103 (E_RNA)
where:
Base-Base interactions energy: -251.163
where: short stacking energy: -95.517
Base-Backbone interact. energy: -1.348
local terms energy: -90.894800
where:
bonds (distance) C4'-P energy: -20.659
bonds (distance) P-C4' energy: -16.164
flat angles C4'-P-C4' energy: -19.373
flat angles P-C4'-P energy: -13.596
tors. eta vs tors. theta energy: -21.103
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: 3, replica: 2
=====================================
Write number: 43
Temperature: 1.028571
Total energy: -330.858231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.858231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.892263 (E_RNA)
where:
Base-Base interactions energy: -243.888
where: short stacking energy: -99.046
Base-Backbone interact. energy: 0.693
local terms energy: -87.697184
where:
bonds (distance) C4'-P energy: -15.103
bonds (distance) P-C4' energy: -18.475
flat angles C4'-P-C4' energy: -17.040
flat angles P-C4'-P energy: -13.335
tors. eta vs tors. theta energy: -23.744
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 43
Temperature: 1.092857
Total energy: -307.471691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.471691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.678069 (E_RNA)
where:
Base-Base interactions energy: -215.590
where: short stacking energy: -75.358
Base-Backbone interact. energy: -0.676
local terms energy: -91.411668
where:
bonds (distance) C4'-P energy: -20.014
bonds (distance) P-C4' energy: -21.426
flat angles C4'-P-C4' energy: -20.726
flat angles P-C4'-P energy: -13.083
tors. eta vs tors. theta energy: -16.162
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 43
Temperature: 1.157143
Total energy: -312.506000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.506000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.784590 (E_RNA)
where:
Base-Base interactions energy: -227.892
where: short stacking energy: -86.299
Base-Backbone interact. energy: -1.002
local terms energy: -83.890518
where:
bonds (distance) C4'-P energy: -17.059
bonds (distance) P-C4' energy: -17.335
flat angles C4'-P-C4' energy: -16.473
flat angles P-C4'-P energy: -14.114
tors. eta vs tors. theta energy: -18.910
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 43
Temperature: 1.221429
Total energy: -306.284333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.284333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.490676 (E_RNA)
where:
Base-Base interactions energy: -215.823
where: short stacking energy: -72.148
Base-Backbone interact. energy: -0.853
local terms energy: -89.814352
where:
bonds (distance) C4'-P energy: -18.508
bonds (distance) P-C4' energy: -20.434
flat angles C4'-P-C4' energy: -15.441
flat angles P-C4'-P energy: -14.660
tors. eta vs tors. theta energy: -20.772
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: 43
Temperature: 1.285714
Total energy: -286.415812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.415812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.425513 (E_RNA)
where:
Base-Base interactions energy: -198.701
where: short stacking energy: -70.753
Base-Backbone interact. energy: -0.700
local terms energy: -87.024086
where:
bonds (distance) C4'-P energy: -21.258
bonds (distance) P-C4' energy: -17.949
flat angles C4'-P-C4' energy: -18.364
flat angles P-C4'-P energy: -11.277
tors. eta vs tors. theta energy: -18.176
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -277.728981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.728981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.778872 (E_RNA)
where:
Base-Base interactions energy: -201.493
where: short stacking energy: -78.001
Base-Backbone interact. energy: -0.357
local terms energy: -75.928671
where:
bonds (distance) C4'-P energy: -12.468
bonds (distance) P-C4' energy: -18.600
flat angles C4'-P-C4' energy: -14.158
flat angles P-C4'-P energy: -10.896
tors. eta vs tors. theta energy: -19.807
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -345.485323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.485323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.555952 (E_RNA)
where:
Base-Base interactions energy: -246.247
where: short stacking energy: -95.812
Base-Backbone interact. energy: 0.012
local terms energy: -99.320535
where:
bonds (distance) C4'-P energy: -19.597
bonds (distance) P-C4' energy: -20.717
flat angles C4'-P-C4' energy: -20.484
flat angles P-C4'-P energy: -15.421
tors. eta vs tors. theta energy: -23.103
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: 44
Temperature: 0.964286
Total energy: -339.792914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.792914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.899503 (E_RNA)
where:
Base-Base interactions energy: -242.459
where: short stacking energy: -98.409
Base-Backbone interact. energy: -0.741
local terms energy: -96.699110
where:
bonds (distance) C4'-P energy: -19.061
bonds (distance) P-C4' energy: -17.125
flat angles C4'-P-C4' energy: -21.713
flat angles P-C4'-P energy: -13.210
tors. eta vs tors. theta energy: -25.590
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 44
Temperature: 1.028571
Total energy: -322.873691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.873691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.873691 (E_RNA)
where:
Base-Base interactions energy: -235.851
where: short stacking energy: -100.649
Base-Backbone interact. energy: -0.702
local terms energy: -86.321192
where:
bonds (distance) C4'-P energy: -15.678
bonds (distance) P-C4' energy: -17.427
flat angles C4'-P-C4' energy: -17.027
flat angles P-C4'-P energy: -14.736
tors. eta vs tors. theta energy: -21.452
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 44
Temperature: 1.092857
Total energy: -328.590846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.590846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.639931 (E_RNA)
where:
Base-Base interactions energy: -239.884
where: short stacking energy: -91.709
Base-Backbone interact. energy: -1.156
local terms energy: -87.600208
where:
bonds (distance) C4'-P energy: -18.992
bonds (distance) P-C4' energy: -15.100
flat angles C4'-P-C4' energy: -16.537
flat angles P-C4'-P energy: -14.558
tors. eta vs tors. theta energy: -22.413
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 44
Temperature: 1.157143
Total energy: -299.651560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.651560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.776021 (E_RNA)
where:
Base-Base interactions energy: -216.423
where: short stacking energy: -81.238
Base-Backbone interact. energy: -0.620
local terms energy: -82.733120
where:
bonds (distance) C4'-P energy: -19.443
bonds (distance) P-C4' energy: -17.788
flat angles C4'-P-C4' energy: -15.942
flat angles P-C4'-P energy: -12.290
tors. eta vs tors. theta energy: -17.271
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: 5
=====================================
Write number: 44
Temperature: 1.221429
Total energy: -300.471938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.471938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.513458 (E_RNA)
where:
Base-Base interactions energy: -214.674
where: short stacking energy: -83.803
Base-Backbone interact. energy: -1.627
local terms energy: -84.212782
where:
bonds (distance) C4'-P energy: -20.846
bonds (distance) P-C4' energy: -16.523
flat angles C4'-P-C4' energy: -17.219
flat angles P-C4'-P energy: -10.158
tors. eta vs tors. theta energy: -19.468
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: 44
Temperature: 1.285714
Total energy: -303.499099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.499099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.563256 (E_RNA)
where:
Base-Base interactions energy: -221.762
where: short stacking energy: -79.347
Base-Backbone interact. energy: -0.405
local terms energy: -81.396235
where:
bonds (distance) C4'-P energy: -11.674
bonds (distance) P-C4' energy: -13.977
flat angles C4'-P-C4' energy: -19.780
flat angles P-C4'-P energy: -15.117
tors. eta vs tors. theta energy: -20.849
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: 44
Temperature: 1.350000
Total energy: -286.042643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.042643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.130493 (E_RNA)
where:
Base-Base interactions energy: -209.422
where: short stacking energy: -81.053
Base-Backbone interact. energy: -0.266
local terms energy: -76.441994
where:
bonds (distance) C4'-P energy: -14.206
bonds (distance) P-C4' energy: -16.464
flat angles C4'-P-C4' energy: -18.078
flat angles P-C4'-P energy: -6.345
tors. eta vs tors. theta energy: -21.348
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -343.533740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.533740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.562710 (E_RNA)
where:
Base-Base interactions energy: -248.393
where: short stacking energy: -92.631
Base-Backbone interact. energy: -0.287
local terms energy: -94.882147
where:
bonds (distance) C4'-P energy: -14.148
bonds (distance) P-C4' energy: -22.396
flat angles C4'-P-C4' energy: -18.086
flat angles P-C4'-P energy: -14.265
tors. eta vs tors. theta energy: -25.987
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 45
Temperature: 0.964286
Total energy: -331.105092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.105092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.152217 (E_RNA)
where:
Base-Base interactions energy: -236.660
where: short stacking energy: -90.852
Base-Backbone interact. energy: -0.512
local terms energy: -93.980060
where:
bonds (distance) C4'-P energy: -19.327
bonds (distance) P-C4' energy: -20.112
flat angles C4'-P-C4' energy: -15.867
flat angles P-C4'-P energy: -17.951
tors. eta vs tors. theta energy: -20.722
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 45
Temperature: 1.028571
Total energy: -320.144642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.144642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.205477 (E_RNA)
where:
Base-Base interactions energy: -233.902
where: short stacking energy: -93.418
Base-Backbone interact. energy: -0.770
local terms energy: -85.533612
where:
bonds (distance) C4'-P energy: -14.092
bonds (distance) P-C4' energy: -12.999
flat angles C4'-P-C4' energy: -19.663
flat angles P-C4'-P energy: -15.236
tors. eta vs tors. theta energy: -23.543
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: 45
Temperature: 1.092857
Total energy: -325.553052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.553052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.712196 (E_RNA)
where:
Base-Base interactions energy: -238.456
where: short stacking energy: -91.602
Base-Backbone interact. energy: -1.006
local terms energy: -86.250389
where:
bonds (distance) C4'-P energy: -14.784
bonds (distance) P-C4' energy: -19.696
flat angles C4'-P-C4' energy: -19.220
flat angles P-C4'-P energy: -9.684
tors. eta vs tors. theta energy: -22.866
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: 3
=====================================
Write number: 45
Temperature: 1.157143
Total energy: -307.116012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.116012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.336461 (E_RNA)
where:
Base-Base interactions energy: -217.560
where: short stacking energy: -82.237
Base-Backbone interact. energy: -0.700
local terms energy: -89.077161
where:
bonds (distance) C4'-P energy: -18.221
bonds (distance) P-C4' energy: -17.345
flat angles C4'-P-C4' energy: -18.863
flat angles P-C4'-P energy: -14.690
tors. eta vs tors. theta energy: -19.959
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: 45
Temperature: 1.221429
Total energy: -310.074374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.074374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.267640 (E_RNA)
where:
Base-Base interactions energy: -228.343
where: short stacking energy: -88.648
Base-Backbone interact. energy: -0.884
local terms energy: -81.040345
where:
bonds (distance) C4'-P energy: -12.823
bonds (distance) P-C4' energy: -12.707
flat angles C4'-P-C4' energy: -19.867
flat angles P-C4'-P energy: -12.176
tors. eta vs tors. theta energy: -23.469
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: 5
=====================================
Write number: 45
Temperature: 1.285714
Total energy: -280.743486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.743486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.916417 (E_RNA)
where:
Base-Base interactions energy: -203.802
where: short stacking energy: -67.892
Base-Backbone interact. energy: -0.637
local terms energy: -76.477788
where:
bonds (distance) C4'-P energy: -15.977
bonds (distance) P-C4' energy: -16.671
flat angles C4'-P-C4' energy: -14.659
flat angles P-C4'-P energy: -14.240
tors. eta vs tors. theta energy: -14.932
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: 45
Temperature: 1.350000
Total energy: -283.063777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.063777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.063777 (E_RNA)
where:
Base-Base interactions energy: -206.012
where: short stacking energy: -78.108
Base-Backbone interact. energy: -0.608
local terms energy: -76.443274
where:
bonds (distance) C4'-P energy: -12.854
bonds (distance) P-C4' energy: -16.013
flat angles C4'-P-C4' energy: -20.600
flat angles P-C4'-P energy: -9.442
tors. eta vs tors. theta energy: -17.533
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -348.214190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.214190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.264223 (E_RNA)
where:
Base-Base interactions energy: -252.301
where: short stacking energy: -100.355
Base-Backbone interact. energy: -0.639
local terms energy: -95.324624
where:
bonds (distance) C4'-P energy: -18.478
bonds (distance) P-C4' energy: -15.661
flat angles C4'-P-C4' energy: -21.012
flat angles P-C4'-P energy: -13.810
tors. eta vs tors. theta energy: -26.364
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 46
Temperature: 0.964286
Total energy: -341.574129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.574129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.593547 (E_RNA)
where:
Base-Base interactions energy: -238.239
where: short stacking energy: -91.109
Base-Backbone interact. energy: -0.533
local terms energy: -102.821382
where:
bonds (distance) C4'-P energy: -22.029
bonds (distance) P-C4' energy: -21.525
flat angles C4'-P-C4' energy: -22.639
flat angles P-C4'-P energy: -13.288
tors. eta vs tors. theta energy: -23.341
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 46
Temperature: 1.028571
Total energy: -325.963571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.963571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.253282 (E_RNA)
where:
Base-Base interactions energy: -221.713
where: short stacking energy: -91.509
Base-Backbone interact. energy: -1.335
local terms energy: -103.205236
where:
bonds (distance) C4'-P energy: -22.229
bonds (distance) P-C4' energy: -20.857
flat angles C4'-P-C4' energy: -21.640
flat angles P-C4'-P energy: -13.012
tors. eta vs tors. theta energy: -25.467
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: 4, replica: 2
=====================================
Write number: 46
Temperature: 1.092857
Total energy: -317.578235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.578235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.596354 (E_RNA)
where:
Base-Base interactions energy: -229.736
where: short stacking energy: -89.135
Base-Backbone interact. energy: -0.568
local terms energy: -87.293210
where:
bonds (distance) C4'-P energy: -17.228
bonds (distance) P-C4' energy: -20.464
flat angles C4'-P-C4' energy: -15.254
flat angles P-C4'-P energy: -13.310
tors. eta vs tors. theta energy: -21.038
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 46
Temperature: 1.157143
Total energy: -308.472186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.472186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.560008 (E_RNA)
where:
Base-Base interactions energy: -218.123
where: short stacking energy: -86.846
Base-Backbone interact. energy: -0.590
local terms energy: -89.846743
where:
bonds (distance) C4'-P energy: -15.925
bonds (distance) P-C4' energy: -17.973
flat angles C4'-P-C4' energy: -19.313
flat angles P-C4'-P energy: -12.410
tors. eta vs tors. theta energy: -24.226
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 46
Temperature: 1.221429
Total energy: -302.711584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.711584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.976439 (E_RNA)
where:
Base-Base interactions energy: -220.949
where: short stacking energy: -89.586
Base-Backbone interact. energy: -0.491
local terms energy: -81.536573
where:
bonds (distance) C4'-P energy: -14.263
bonds (distance) P-C4' energy: -14.423
flat angles C4'-P-C4' energy: -15.352
flat angles P-C4'-P energy: -14.192
tors. eta vs tors. theta energy: -23.306
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 46
Temperature: 1.285714
Total energy: -292.902061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.902061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.573211 (E_RNA)
where:
Base-Base interactions energy: -215.228
where: short stacking energy: -74.204
Base-Backbone interact. energy: -0.161
local terms energy: -78.184485
where:
bonds (distance) C4'-P energy: -12.724
bonds (distance) P-C4' energy: -19.570
flat angles C4'-P-C4' energy: -18.622
flat angles P-C4'-P energy: -11.333
tors. eta vs tors. theta energy: -15.936
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -289.838782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.838782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.205474 (E_RNA)
where:
Base-Base interactions energy: -208.458
where: short stacking energy: -78.436
Base-Backbone interact. energy: -0.387
local terms energy: -81.361054
where:
bonds (distance) C4'-P energy: -18.490
bonds (distance) P-C4' energy: -12.330
flat angles C4'-P-C4' energy: -16.257
flat angles P-C4'-P energy: -13.591
tors. eta vs tors. theta energy: -20.693
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: 7
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -353.325707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.325707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.398404 (E_RNA)
where:
Base-Base interactions energy: -255.434
where: short stacking energy: -101.454
Base-Backbone interact. energy: -0.738
local terms energy: -97.225420
where:
bonds (distance) C4'-P energy: -18.392
bonds (distance) P-C4' energy: -17.220
flat angles C4'-P-C4' energy: -21.026
flat angles P-C4'-P energy: -15.682
tors. eta vs tors. theta energy: -24.905
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: 47
Temperature: 0.964286
Total energy: -332.915943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.915943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.075773 (E_RNA)
where:
Base-Base interactions energy: -241.585
where: short stacking energy: -95.235
Base-Backbone interact. energy: -0.364
local terms energy: -91.126387
where:
bonds (distance) C4'-P energy: -16.675
bonds (distance) P-C4' energy: -18.414
flat angles C4'-P-C4' energy: -17.012
flat angles P-C4'-P energy: -12.989
tors. eta vs tors. theta energy: -26.036
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: 47
Temperature: 1.028571
Total energy: -324.041647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.041647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.119646 (E_RNA)
where:
Base-Base interactions energy: -235.306
where: short stacking energy: -98.984
Base-Backbone interact. energy: -0.876
local terms energy: -87.936731
where:
bonds (distance) C4'-P energy: -16.847
bonds (distance) P-C4' energy: -16.624
flat angles C4'-P-C4' energy: -17.639
flat angles P-C4'-P energy: -15.900
tors. eta vs tors. theta energy: -20.926
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 47
Temperature: 1.092857
Total energy: -321.232789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.232789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.346025 (E_RNA)
where:
Base-Base interactions energy: -224.558
where: short stacking energy: -91.875
Base-Backbone interact. energy: -0.595
local terms energy: -96.192718
where:
bonds (distance) C4'-P energy: -22.116
bonds (distance) P-C4' energy: -18.985
flat angles C4'-P-C4' energy: -21.530
flat angles P-C4'-P energy: -12.599
tors. eta vs tors. theta energy: -20.963
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 47
Temperature: 1.157143
Total energy: -311.187789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.187789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.470238 (E_RNA)
where:
Base-Base interactions energy: -219.983
where: short stacking energy: -89.233
Base-Backbone interact. energy: -0.502
local terms energy: -90.984810
where:
bonds (distance) C4'-P energy: -11.745
bonds (distance) P-C4' energy: -19.368
flat angles C4'-P-C4' energy: -20.617
flat angles P-C4'-P energy: -13.646
tors. eta vs tors. theta energy: -25.609
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 47
Temperature: 1.221429
Total energy: -304.908894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.908894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.085535 (E_RNA)
where:
Base-Base interactions energy: -226.801
where: short stacking energy: -87.746
Base-Backbone interact. energy: 1.446
local terms energy: -79.731109
where:
bonds (distance) C4'-P energy: -19.534
bonds (distance) P-C4' energy: -11.429
flat angles C4'-P-C4' energy: -18.878
flat angles P-C4'-P energy: -9.903
tors. eta vs tors. theta energy: -19.988
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 47
Temperature: 1.285714
Total energy: -279.160942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.160942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.416634 (E_RNA)
where:
Base-Base interactions energy: -200.842
where: short stacking energy: -83.735
Base-Backbone interact. energy: -0.040
local terms energy: -78.534697
where:
bonds (distance) C4'-P energy: -15.056
bonds (distance) P-C4' energy: -19.277
flat angles C4'-P-C4' energy: -15.207
flat angles P-C4'-P energy: -10.654
tors. eta vs tors. theta energy: -18.342
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: 47
Temperature: 1.350000
Total energy: -296.243661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.243661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.258605 (E_RNA)
where:
Base-Base interactions energy: -218.064
where: short stacking energy: -80.665
Base-Backbone interact. energy: 0.485
local terms energy: -78.680402
where:
bonds (distance) C4'-P energy: -15.842
bonds (distance) P-C4' energy: -16.507
flat angles C4'-P-C4' energy: -12.687
flat angles P-C4'-P energy: -11.111
tors. eta vs tors. theta energy: -22.534
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -336.884072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.884072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.025541 (E_RNA)
where:
Base-Base interactions energy: -237.006
where: short stacking energy: -93.035
Base-Backbone interact. energy: -1.138
local terms energy: -98.881278
where:
bonds (distance) C4'-P energy: -19.232
bonds (distance) P-C4' energy: -21.046
flat angles C4'-P-C4' energy: -19.694
flat angles P-C4'-P energy: -12.382
tors. eta vs tors. theta energy: -26.528
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: 7
=====================================
Write number: 48
Temperature: 0.964286
Total energy: -347.269425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.269425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.446771 (E_RNA)
where:
Base-Base interactions energy: -246.925
where: short stacking energy: -97.971
Base-Backbone interact. energy: -0.972
local terms energy: -99.550157
where:
bonds (distance) C4'-P energy: -14.176
bonds (distance) P-C4' energy: -18.931
flat angles C4'-P-C4' energy: -22.988
flat angles P-C4'-P energy: -18.487
tors. eta vs tors. theta energy: -24.967
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 48
Temperature: 1.028571
Total energy: -325.337691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.337691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.432120 (E_RNA)
where:
Base-Base interactions energy: -236.090
where: short stacking energy: -93.448
Base-Backbone interact. energy: -0.544
local terms energy: -88.798309
where:
bonds (distance) C4'-P energy: -16.461
bonds (distance) P-C4' energy: -17.786
flat angles C4'-P-C4' energy: -15.643
flat angles P-C4'-P energy: -16.755
tors. eta vs tors. theta energy: -22.153
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: 1
=====================================
Write number: 48
Temperature: 1.092857
Total energy: -334.476523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.476523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.687965 (E_RNA)
where:
Base-Base interactions energy: -246.554
where: short stacking energy: -95.599
Base-Backbone interact. energy: -0.219
local terms energy: -87.914508
where:
bonds (distance) C4'-P energy: -16.433
bonds (distance) P-C4' energy: -14.350
flat angles C4'-P-C4' energy: -19.787
flat angles P-C4'-P energy: -12.060
tors. eta vs tors. theta energy: -25.285
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 48
Temperature: 1.157143
Total energy: -300.374807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.374807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.477997 (E_RNA)
where:
Base-Base interactions energy: -217.922
where: short stacking energy: -78.183
Base-Backbone interact. energy: -0.250
local terms energy: -82.305386
where:
bonds (distance) C4'-P energy: -15.062
bonds (distance) P-C4' energy: -21.282
flat angles C4'-P-C4' energy: -15.372
flat angles P-C4'-P energy: -10.067
tors. eta vs tors. theta energy: -20.521
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: 6, replica: 6
=====================================
Write number: 48
Temperature: 1.221429
Total energy: -295.921174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.921174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.052905 (E_RNA)
where:
Base-Base interactions energy: -213.742
where: short stacking energy: -82.296
Base-Backbone interact. energy: -0.180
local terms energy: -82.131006
where:
bonds (distance) C4'-P energy: -15.906
bonds (distance) P-C4' energy: -17.675
flat angles C4'-P-C4' energy: -20.383
flat angles P-C4'-P energy: -12.739
tors. eta vs tors. theta energy: -15.428
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: 5
=====================================
Write number: 48
Temperature: 1.285714
Total energy: -303.302876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.302876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.374170 (E_RNA)
where:
Base-Base interactions energy: -210.619
where: short stacking energy: -84.896
Base-Backbone interact. energy: 0.790
local terms energy: -93.545267
where:
bonds (distance) C4'-P energy: -15.126
bonds (distance) P-C4' energy: -21.517
flat angles C4'-P-C4' energy: -18.645
flat angles P-C4'-P energy: -14.047
tors. eta vs tors. theta energy: -24.211
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: 3
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -277.484450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.484450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.719670 (E_RNA)
where:
Base-Base interactions energy: -200.401
where: short stacking energy: -74.687
Base-Backbone interact. energy: -0.314
local terms energy: -77.004910
where:
bonds (distance) C4'-P energy: -13.754
bonds (distance) P-C4' energy: -9.826
flat angles C4'-P-C4' energy: -18.556
flat angles P-C4'-P energy: -12.578
tors. eta vs tors. theta energy: -22.292
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: 1, replica: 8
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -338.146446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.146446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.201103 (E_RNA)
where:
Base-Base interactions energy: -243.051
where: short stacking energy: -102.756
Base-Backbone interact. energy: -0.639
local terms energy: -94.510752
where:
bonds (distance) C4'-P energy: -21.127
bonds (distance) P-C4' energy: -19.410
flat angles C4'-P-C4' energy: -21.656
flat angles P-C4'-P energy: -7.030
tors. eta vs tors. theta energy: -25.287
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 49
Temperature: 0.964286
Total energy: -342.648076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.648076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.839851 (E_RNA)
where:
Base-Base interactions energy: -240.180
where: short stacking energy: -101.645
Base-Backbone interact. energy: -0.624
local terms energy: -102.036736
where:
bonds (distance) C4'-P energy: -20.853
bonds (distance) P-C4' energy: -20.949
flat angles C4'-P-C4' energy: -21.943
flat angles P-C4'-P energy: -12.392
tors. eta vs tors. theta energy: -25.899
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: 49
Temperature: 1.028571
Total energy: -321.677339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.677339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.794864 (E_RNA)
where:
Base-Base interactions energy: -231.902
where: short stacking energy: -93.706
Base-Backbone interact. energy: -0.477
local terms energy: -89.416212
where:
bonds (distance) C4'-P energy: -12.222
bonds (distance) P-C4' energy: -21.577
flat angles C4'-P-C4' energy: -16.893
flat angles P-C4'-P energy: -15.692
tors. eta vs tors. theta energy: -23.032
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 49
Temperature: 1.092857
Total energy: -330.149857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.149857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.291850 (E_RNA)
where:
Base-Base interactions energy: -234.342
where: short stacking energy: -82.432
Base-Backbone interact. energy: -0.342
local terms energy: -95.608027
where:
bonds (distance) C4'-P energy: -20.383
bonds (distance) P-C4' energy: -12.852
flat angles C4'-P-C4' energy: -19.403
flat angles P-C4'-P energy: -17.167
tors. eta vs tors. theta energy: -25.803
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 49
Temperature: 1.157143
Total energy: -323.240087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.240087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.366836 (E_RNA)
where:
Base-Base interactions energy: -226.796
where: short stacking energy: -89.206
Base-Backbone interact. energy: 0.313
local terms energy: -96.883230
where:
bonds (distance) C4'-P energy: -21.533
bonds (distance) P-C4' energy: -18.933
flat angles C4'-P-C4' energy: -19.802
flat angles P-C4'-P energy: -13.114
tors. eta vs tors. theta energy: -23.501
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: 5
=====================================
Write number: 49
Temperature: 1.221429
Total energy: -293.652493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.652493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.076481 (E_RNA)
where:
Base-Base interactions energy: -211.915
where: short stacking energy: -76.902
Base-Backbone interact. energy: -1.782
local terms energy: -80.379429
where:
bonds (distance) C4'-P energy: -14.160
bonds (distance) P-C4' energy: -14.327
flat angles C4'-P-C4' energy: -18.987
flat angles P-C4'-P energy: -15.504
tors. eta vs tors. theta energy: -17.402
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 49
Temperature: 1.285714
Total energy: -282.706586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.706586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.774431 (E_RNA)
where:
Base-Base interactions energy: -200.560
where: short stacking energy: -72.971
Base-Backbone interact. energy: 0.466
local terms energy: -82.679842
where:
bonds (distance) C4'-P energy: -17.223
bonds (distance) P-C4' energy: -18.489
flat angles C4'-P-C4' energy: -19.902
flat angles P-C4'-P energy: -12.152
tors. eta vs tors. theta energy: -14.914
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: 3
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -299.083573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.083573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.304397 (E_RNA)
where:
Base-Base interactions energy: -204.530
where: short stacking energy: -75.109
Base-Backbone interact. energy: -0.423
local terms energy: -94.351406
where:
bonds (distance) C4'-P energy: -19.857
bonds (distance) P-C4' energy: -17.643
flat angles C4'-P-C4' energy: -18.333
flat angles P-C4'-P energy: -11.205
tors. eta vs tors. theta energy: -27.314
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -353.732897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.732897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.750064 (E_RNA)
where:
Base-Base interactions energy: -257.888
where: short stacking energy: -101.836
Base-Backbone interact. energy: 1.046
local terms energy: -96.907515
where:
bonds (distance) C4'-P energy: -21.346
bonds (distance) P-C4' energy: -15.962
flat angles C4'-P-C4' energy: -19.462
flat angles P-C4'-P energy: -16.022
tors. eta vs tors. theta energy: -24.116
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 50
Temperature: 0.964286
Total energy: -332.097909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.097909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.140488 (E_RNA)
where:
Base-Base interactions energy: -237.405
where: short stacking energy: -91.346
Base-Backbone interact. energy: -0.284
local terms energy: -94.451888
where:
bonds (distance) C4'-P energy: -19.447
bonds (distance) P-C4' energy: -18.685
flat angles C4'-P-C4' energy: -16.799
flat angles P-C4'-P energy: -13.210
tors. eta vs tors. theta energy: -26.311
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: 50
Temperature: 1.028571
Total energy: -333.058297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.058297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.096671 (E_RNA)
where:
Base-Base interactions energy: -240.766
where: short stacking energy: -97.790
Base-Backbone interact. energy: 0.345
local terms energy: -92.675680
where:
bonds (distance) C4'-P energy: -14.567
bonds (distance) P-C4' energy: -19.383
flat angles C4'-P-C4' energy: -23.413
flat angles P-C4'-P energy: -12.385
tors. eta vs tors. theta energy: -22.928
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: 50
Temperature: 1.092857
Total energy: -311.778404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.778404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.861037 (E_RNA)
where:
Base-Base interactions energy: -220.925
where: short stacking energy: -74.709
Base-Backbone interact. energy: -0.522
local terms energy: -90.414561
where:
bonds (distance) C4'-P energy: -20.464
bonds (distance) P-C4' energy: -18.105
flat angles C4'-P-C4' energy: -21.590
flat angles P-C4'-P energy: -13.480
tors. eta vs tors. theta energy: -16.775
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: 50
Temperature: 1.157143
Total energy: -304.231499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.231499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.270295 (E_RNA)
where:
Base-Base interactions energy: -224.762
where: short stacking energy: -87.979
Base-Backbone interact. energy: -0.364
local terms energy: -79.143788
where:
bonds (distance) C4'-P energy: -16.809
bonds (distance) P-C4' energy: -16.357
flat angles C4'-P-C4' energy: -15.297
flat angles P-C4'-P energy: -9.582
tors. eta vs tors. theta energy: -21.099
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: 5
=====================================
Write number: 50
Temperature: 1.221429
Total energy: -288.873745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.873745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.153796 (E_RNA)
where:
Base-Base interactions energy: -206.523
where: short stacking energy: -78.321
Base-Backbone interact. energy: -0.350
local terms energy: -82.280964
where:
bonds (distance) C4'-P energy: -17.222
bonds (distance) P-C4' energy: -18.325
flat angles C4'-P-C4' energy: -18.357
flat angles P-C4'-P energy: -12.952
tors. eta vs tors. theta energy: -15.424
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: 3
=====================================
Write number: 50
Temperature: 1.285714
Total energy: -303.928812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.928812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.155543 (E_RNA)
where:
Base-Base interactions energy: -210.570
where: short stacking energy: -77.777
Base-Backbone interact. energy: -0.205
local terms energy: -93.381368
where:
bonds (distance) C4'-P energy: -15.728
bonds (distance) P-C4' energy: -20.753
flat angles C4'-P-C4' energy: -19.675
flat angles P-C4'-P energy: -13.399
tors. eta vs tors. theta energy: -23.826
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: 6
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -277.877995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.877995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.995630 (E_RNA)
where:
Base-Base interactions energy: -199.242
where: short stacking energy: -73.328
Base-Backbone interact. energy: -0.618
local terms energy: -78.135919
where:
bonds (distance) C4'-P energy: -9.868
bonds (distance) P-C4' energy: -19.225
flat angles C4'-P-C4' energy: -15.453
flat angles P-C4'-P energy: -15.027
tors. eta vs tors. theta energy: -18.563
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: 7
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -352.460191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.460191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.594067 (E_RNA)
where:
Base-Base interactions energy: -247.844
where: short stacking energy: -99.442
Base-Backbone interact. energy: -0.475
local terms energy: -104.274841
where:
bonds (distance) C4'-P energy: -16.864
bonds (distance) P-C4' energy: -22.694
flat angles C4'-P-C4' energy: -20.714
flat angles P-C4'-P energy: -17.451
tors. eta vs tors. theta energy: -26.552
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: 1
=====================================
Write number: 51
Temperature: 0.964286
Total energy: -344.709876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.709876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.005306 (E_RNA)
where:
Base-Base interactions energy: -241.746
where: short stacking energy: -95.097
Base-Backbone interact. energy: 0.074
local terms energy: -103.333396
where:
bonds (distance) C4'-P energy: -20.793
bonds (distance) P-C4' energy: -20.242
flat angles C4'-P-C4' energy: -21.523
flat angles P-C4'-P energy: -15.404
tors. eta vs tors. theta energy: -25.371
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 51
Temperature: 1.028571
Total energy: -331.940293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.940293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.988900 (E_RNA)
where:
Base-Base interactions energy: -239.380
where: short stacking energy: -91.315
Base-Backbone interact. energy: -0.513
local terms energy: -92.095667
where:
bonds (distance) C4'-P energy: -15.608
bonds (distance) P-C4' energy: -18.301
flat angles C4'-P-C4' energy: -19.845
flat angles P-C4'-P energy: -12.622
tors. eta vs tors. theta energy: -25.720
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: 51
Temperature: 1.092857
Total energy: -316.622671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.622671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.842854 (E_RNA)
where:
Base-Base interactions energy: -222.991
where: short stacking energy: -94.033
Base-Backbone interact. energy: -0.284
local terms energy: -93.568149
where:
bonds (distance) C4'-P energy: -12.929
bonds (distance) P-C4' energy: -19.492
flat angles C4'-P-C4' energy: -22.202
flat angles P-C4'-P energy: -16.079
tors. eta vs tors. theta energy: -22.867
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: 4
=====================================
Write number: 51
Temperature: 1.157143
Total energy: -303.839879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.839879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.941758 (E_RNA)
where:
Base-Base interactions energy: -212.407
where: short stacking energy: -89.161
Base-Backbone interact. energy: -1.114
local terms energy: -90.421245
where:
bonds (distance) C4'-P energy: -18.061
bonds (distance) P-C4' energy: -14.890
flat angles C4'-P-C4' energy: -20.079
flat angles P-C4'-P energy: -15.667
tors. eta vs tors. theta energy: -21.725
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: 3
=====================================
Write number: 51
Temperature: 1.221429
Total energy: -304.698186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.698186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.733203 (E_RNA)
where:
Base-Base interactions energy: -213.540
where: short stacking energy: -85.328
Base-Backbone interact. energy: 1.778
local terms energy: -92.970731
where:
bonds (distance) C4'-P energy: -13.589
bonds (distance) P-C4' energy: -24.012
flat angles C4'-P-C4' energy: -20.309
flat angles P-C4'-P energy: -13.211
tors. eta vs tors. theta energy: -21.850
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: 5
=====================================
Write number: 51
Temperature: 1.285714
Total energy: -283.399041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.399041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.378661 (E_RNA)
where:
Base-Base interactions energy: -195.558
where: short stacking energy: -69.160
Base-Backbone interact. energy: 2.397
local terms energy: -92.217514
where:
bonds (distance) C4'-P energy: -20.618
bonds (distance) P-C4' energy: -18.434
flat angles C4'-P-C4' energy: -20.840
flat angles P-C4'-P energy: -13.147
tors. eta vs tors. theta energy: -19.179
Dist. restrs. and SS energy: 1.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -290.019117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.019117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.066339 (E_RNA)
where:
Base-Base interactions energy: -213.404
where: short stacking energy: -82.176
Base-Backbone interact. energy: 0.684
local terms energy: -77.346555
where:
bonds (distance) C4'-P energy: -13.965
bonds (distance) P-C4' energy: -15.748
flat angles C4'-P-C4' energy: -15.198
flat angles P-C4'-P energy: -11.217
tors. eta vs tors. theta energy: -21.218
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -355.351787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.351787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.484104 (E_RNA)
where:
Base-Base interactions energy: -254.708
where: short stacking energy: -106.370
Base-Backbone interact. energy: -0.290
local terms energy: -100.485751
where:
bonds (distance) C4'-P energy: -17.600
bonds (distance) P-C4' energy: -20.355
flat angles C4'-P-C4' energy: -20.987
flat angles P-C4'-P energy: -12.092
tors. eta vs tors. theta energy: -29.451
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 52
Temperature: 0.964286
Total energy: -341.464556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.464556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.489132 (E_RNA)
where:
Base-Base interactions energy: -238.256
where: short stacking energy: -94.346
Base-Backbone interact. energy: 0.194
local terms energy: -103.427475
where:
bonds (distance) C4'-P energy: -20.311
bonds (distance) P-C4' energy: -23.232
flat angles C4'-P-C4' energy: -19.925
flat angles P-C4'-P energy: -14.092
tors. eta vs tors. theta energy: -25.867
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 52
Temperature: 1.028571
Total energy: -327.173874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.173874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.217662 (E_RNA)
where:
Base-Base interactions energy: -231.022
where: short stacking energy: -88.492
Base-Backbone interact. energy: -0.518
local terms energy: -95.677570
where:
bonds (distance) C4'-P energy: -20.693
bonds (distance) P-C4' energy: -20.333
flat angles C4'-P-C4' energy: -14.336
flat angles P-C4'-P energy: -17.266
tors. eta vs tors. theta energy: -23.050
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 52
Temperature: 1.092857
Total energy: -321.635268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.635268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.663521 (E_RNA)
where:
Base-Base interactions energy: -231.507
where: short stacking energy: -91.240
Base-Backbone interact. energy: -1.699
local terms energy: -88.458132
where:
bonds (distance) C4'-P energy: -19.914
bonds (distance) P-C4' energy: -17.505
flat angles C4'-P-C4' energy: -20.029
flat angles P-C4'-P energy: -9.930
tors. eta vs tors. theta energy: -21.081
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 52
Temperature: 1.157143
Total energy: -309.147022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.147022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.300414 (E_RNA)
where:
Base-Base interactions energy: -220.519
where: short stacking energy: -84.524
Base-Backbone interact. energy: -1.139
local terms energy: -87.642699
where:
bonds (distance) C4'-P energy: -20.842
bonds (distance) P-C4' energy: -14.474
flat angles C4'-P-C4' energy: -19.521
flat angles P-C4'-P energy: -16.059
tors. eta vs tors. theta energy: -16.746
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 52
Temperature: 1.221429
Total energy: -285.497508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.497508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.886182 (E_RNA)
where:
Base-Base interactions energy: -206.878
where: short stacking energy: -79.345
Base-Backbone interact. energy: -0.749
local terms energy: -78.258504
where:
bonds (distance) C4'-P energy: -13.765
bonds (distance) P-C4' energy: -15.694
flat angles C4'-P-C4' energy: -16.235
flat angles P-C4'-P energy: -16.394
tors. eta vs tors. theta energy: -16.170
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: 7, replica: 6
=====================================
Write number: 52
Temperature: 1.285714
Total energy: -295.761234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.761234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.919972 (E_RNA)
where:
Base-Base interactions energy: -207.537
where: short stacking energy: -88.294
Base-Backbone interact. energy: -0.419
local terms energy: -87.963867
where:
bonds (distance) C4'-P energy: -19.823
bonds (distance) P-C4' energy: -13.105
flat angles C4'-P-C4' energy: -15.120
flat angles P-C4'-P energy: -16.108
tors. eta vs tors. theta energy: -23.808
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -294.308512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.308512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.386605 (E_RNA)
where:
Base-Base interactions energy: -205.051
where: short stacking energy: -65.595
Base-Backbone interact. energy: -0.037
local terms energy: -89.298840
where:
bonds (distance) C4'-P energy: -22.447
bonds (distance) P-C4' energy: -12.619
flat angles C4'-P-C4' energy: -20.222
flat angles P-C4'-P energy: -15.231
tors. eta vs tors. theta energy: -18.779
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: 1
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -355.933324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.933324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.993831 (E_RNA)
where:
Base-Base interactions energy: -258.226
where: short stacking energy: -95.148
Base-Backbone interact. energy: 2.063
local terms energy: -99.830614
where:
bonds (distance) C4'-P energy: -16.193
bonds (distance) P-C4' energy: -20.555
flat angles C4'-P-C4' energy: -22.308
flat angles P-C4'-P energy: -16.281
tors. eta vs tors. theta energy: -24.494
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: 7
=====================================
Write number: 53
Temperature: 0.964286
Total energy: -337.193929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.193929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.257327 (E_RNA)
where:
Base-Base interactions energy: -242.623
where: short stacking energy: -91.598
Base-Backbone interact. energy: -1.145
local terms energy: -93.489387
where:
bonds (distance) C4'-P energy: -19.430
bonds (distance) P-C4' energy: -18.902
flat angles C4'-P-C4' energy: -20.020
flat angles P-C4'-P energy: -12.266
tors. eta vs tors. theta energy: -22.872
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: 53
Temperature: 1.028571
Total energy: -333.696939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.696939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.710958 (E_RNA)
where:
Base-Base interactions energy: -238.683
where: short stacking energy: -89.762
Base-Backbone interact. energy: -0.547
local terms energy: -94.480373
where:
bonds (distance) C4'-P energy: -18.028
bonds (distance) P-C4' energy: -21.865
flat angles C4'-P-C4' energy: -16.629
flat angles P-C4'-P energy: -12.602
tors. eta vs tors. theta energy: -25.356
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 53
Temperature: 1.092857
Total energy: -321.491894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.491894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.551196 (E_RNA)
where:
Base-Base interactions energy: -226.954
where: short stacking energy: -99.639
Base-Backbone interact. energy: -0.468
local terms energy: -94.129208
where:
bonds (distance) C4'-P energy: -14.988
bonds (distance) P-C4' energy: -19.043
flat angles C4'-P-C4' energy: -19.934
flat angles P-C4'-P energy: -12.892
tors. eta vs tors. theta energy: -27.272
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: 3
=====================================
Write number: 53
Temperature: 1.157143
Total energy: -309.045527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.045527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.138955 (E_RNA)
where:
Base-Base interactions energy: -214.813
where: short stacking energy: -92.642
Base-Backbone interact. energy: -0.811
local terms energy: -93.514448
where:
bonds (distance) C4'-P energy: -12.601
bonds (distance) P-C4' energy: -18.155
flat angles C4'-P-C4' energy: -22.365
flat angles P-C4'-P energy: -13.291
tors. eta vs tors. theta energy: -27.102
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 53
Temperature: 1.221429
Total energy: -310.428329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.428329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.549606 (E_RNA)
where:
Base-Base interactions energy: -219.830
where: short stacking energy: -91.658
Base-Backbone interact. energy: -0.549
local terms energy: -90.170660
where:
bonds (distance) C4'-P energy: -14.630
bonds (distance) P-C4' energy: -17.525
flat angles C4'-P-C4' energy: -16.978
flat angles P-C4'-P energy: -13.765
tors. eta vs tors. theta energy: -27.272
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 53
Temperature: 1.285714
Total energy: -299.836767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.836767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.903598 (E_RNA)
where:
Base-Base interactions energy: -210.291
where: short stacking energy: -89.365
Base-Backbone interact. energy: -1.068
local terms energy: -88.544645
where:
bonds (distance) C4'-P energy: -14.830
bonds (distance) P-C4' energy: -13.875
flat angles C4'-P-C4' energy: -20.477
flat angles P-C4'-P energy: -12.900
tors. eta vs tors. theta energy: -26.462
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: 5
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -271.098424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.098424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.193369 (E_RNA)
where:
Base-Base interactions energy: -205.021
where: short stacking energy: -71.830
Base-Backbone interact. energy: -0.185
local terms energy: -65.987032
where:
bonds (distance) C4'-P energy: -7.947
bonds (distance) P-C4' energy: -15.042
flat angles C4'-P-C4' energy: -16.200
flat angles P-C4'-P energy: -9.323
tors. eta vs tors. theta energy: -17.475
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: 1
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -351.128926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.128926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.136103 (E_RNA)
where:
Base-Base interactions energy: -257.812
where: short stacking energy: -102.334
Base-Backbone interact. energy: 3.221
local terms energy: -96.544539
where:
bonds (distance) C4'-P energy: -16.788
bonds (distance) P-C4' energy: -16.670
flat angles C4'-P-C4' energy: -21.971
flat angles P-C4'-P energy: -14.696
tors. eta vs tors. theta energy: -26.419
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: 7
=====================================
Write number: 54
Temperature: 0.964286
Total energy: -333.716897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.716897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.776598 (E_RNA)
where:
Base-Base interactions energy: -232.975
where: short stacking energy: -93.612
Base-Backbone interact. energy: -0.779
local terms energy: -100.023497
where:
bonds (distance) C4'-P energy: -14.678
bonds (distance) P-C4' energy: -23.758
flat angles C4'-P-C4' energy: -24.112
flat angles P-C4'-P energy: -13.806
tors. eta vs tors. theta energy: -23.670
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 54
Temperature: 1.028571
Total energy: -319.662886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.662886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.859301 (E_RNA)
where:
Base-Base interactions energy: -226.240
where: short stacking energy: -97.758
Base-Backbone interact. energy: -0.976
local terms energy: -92.643207
where:
bonds (distance) C4'-P energy: -18.834
bonds (distance) P-C4' energy: -14.238
flat angles C4'-P-C4' energy: -19.617
flat angles P-C4'-P energy: -16.173
tors. eta vs tors. theta energy: -23.780
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: 54
Temperature: 1.092857
Total energy: -312.918134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.918134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.047205 (E_RNA)
where:
Base-Base interactions energy: -222.977
where: short stacking energy: -82.251
Base-Backbone interact. energy: 1.295
local terms energy: -91.364491
where:
bonds (distance) C4'-P energy: -15.724
bonds (distance) P-C4' energy: -22.387
flat angles C4'-P-C4' energy: -22.369
flat angles P-C4'-P energy: -11.675
tors. eta vs tors. theta energy: -19.209
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: 3
=====================================
Write number: 54
Temperature: 1.157143
Total energy: -310.281203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.281203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.857400 (E_RNA)
where:
Base-Base interactions energy: -216.556
where: short stacking energy: -83.088
Base-Backbone interact. energy: -0.550
local terms energy: -93.751352
where:
bonds (distance) C4'-P energy: -16.938
bonds (distance) P-C4' energy: -21.566
flat angles C4'-P-C4' energy: -18.853
flat angles P-C4'-P energy: -15.878
tors. eta vs tors. theta energy: -20.515
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 54
Temperature: 1.221429
Total energy: -298.792463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.792463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.959415 (E_RNA)
where:
Base-Base interactions energy: -215.399
where: short stacking energy: -87.986
Base-Backbone interact. energy: 1.064
local terms energy: -84.624348
where:
bonds (distance) C4'-P energy: -14.677
bonds (distance) P-C4' energy: -17.040
flat angles C4'-P-C4' energy: -20.441
flat angles P-C4'-P energy: -10.543
tors. eta vs tors. theta energy: -21.924
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: 54
Temperature: 1.285714
Total energy: -292.580868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.580868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.946855 (E_RNA)
where:
Base-Base interactions energy: -207.574
where: short stacking energy: -89.139
Base-Backbone interact. energy: 0.004
local terms energy: -85.376506
where:
bonds (distance) C4'-P energy: -17.539
bonds (distance) P-C4' energy: -22.374
flat angles C4'-P-C4' energy: -16.796
flat angles P-C4'-P energy: -8.823
tors. eta vs tors. theta energy: -19.844
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -277.048457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.048457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.068456 (E_RNA)
where:
Base-Base interactions energy: -201.047
where: short stacking energy: -72.060
Base-Backbone interact. energy: 0.465
local terms energy: -76.486986
where:
bonds (distance) C4'-P energy: -10.086
bonds (distance) P-C4' energy: -17.732
flat angles C4'-P-C4' energy: -15.735
flat angles P-C4'-P energy: -15.774
tors. eta vs tors. theta energy: -17.161
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: 1
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -350.308286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.308286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.324058 (E_RNA)
where:
Base-Base interactions energy: -249.029
where: short stacking energy: -93.829
Base-Backbone interact. energy: -0.154
local terms energy: -101.140593
where:
bonds (distance) C4'-P energy: -22.820
bonds (distance) P-C4' energy: -21.676
flat angles C4'-P-C4' energy: -19.336
flat angles P-C4'-P energy: -12.717
tors. eta vs tors. theta energy: -24.592
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 55
Temperature: 0.964286
Total energy: -339.078542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.078542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.193930 (E_RNA)
where:
Base-Base interactions energy: -239.789
where: short stacking energy: -98.697
Base-Backbone interact. energy: -0.593
local terms energy: -98.812217
where:
bonds (distance) C4'-P energy: -20.217
bonds (distance) P-C4' energy: -14.593
flat angles C4'-P-C4' energy: -23.383
flat angles P-C4'-P energy: -15.229
tors. eta vs tors. theta energy: -25.390
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: 8
=====================================
Write number: 55
Temperature: 1.028571
Total energy: -320.911653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.911653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.964652 (E_RNA)
where:
Base-Base interactions energy: -224.563
where: short stacking energy: -88.706
Base-Backbone interact. energy: -0.446
local terms energy: -95.955016
where:
bonds (distance) C4'-P energy: -17.658
bonds (distance) P-C4' energy: -21.557
flat angles C4'-P-C4' energy: -19.861
flat angles P-C4'-P energy: -9.812
tors. eta vs tors. theta energy: -27.068
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 55
Temperature: 1.092857
Total energy: -315.538432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.538432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.618187 (E_RNA)
where:
Base-Base interactions energy: -222.000
where: short stacking energy: -83.458
Base-Backbone interact. energy: 3.443
local terms energy: -97.061035
where:
bonds (distance) C4'-P energy: -22.419
bonds (distance) P-C4' energy: -20.980
flat angles C4'-P-C4' energy: -17.790
flat angles P-C4'-P energy: -14.960
tors. eta vs tors. theta energy: -20.912
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 55
Temperature: 1.157143
Total energy: -302.955234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.955234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.164218 (E_RNA)
where:
Base-Base interactions energy: -214.075
where: short stacking energy: -89.035
Base-Backbone interact. energy: -0.527
local terms energy: -88.562672
where:
bonds (distance) C4'-P energy: -16.971
bonds (distance) P-C4' energy: -11.994
flat angles C4'-P-C4' energy: -20.077
flat angles P-C4'-P energy: -17.067
tors. eta vs tors. theta energy: -22.455
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: 6
=====================================
Write number: 55
Temperature: 1.221429
Total energy: -295.392234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.392234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.919830 (E_RNA)
where:
Base-Base interactions energy: -208.881
where: short stacking energy: -87.576
Base-Backbone interact. energy: -1.175
local terms energy: -85.864121
where:
bonds (distance) C4'-P energy: -16.097
bonds (distance) P-C4' energy: -16.256
flat angles C4'-P-C4' energy: -19.067
flat angles P-C4'-P energy: -13.474
tors. eta vs tors. theta energy: -20.971
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: 55
Temperature: 1.285714
Total energy: -280.335171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.335171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.610782 (E_RNA)
where:
Base-Base interactions energy: -208.844
where: short stacking energy: -71.844
Base-Backbone interact. energy: -0.996
local terms energy: -70.770504
where:
bonds (distance) C4'-P energy: -18.529
bonds (distance) P-C4' energy: -6.594
flat angles C4'-P-C4' energy: -16.090
flat angles P-C4'-P energy: -11.189
tors. eta vs tors. theta energy: -18.369
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: 5
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -273.557424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.557424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.084523 (E_RNA)
where:
Base-Base interactions energy: -197.941
where: short stacking energy: -75.907
Base-Backbone interact. energy: 0.725
local terms energy: -79.868550
where:
bonds (distance) C4'-P energy: -16.234
bonds (distance) P-C4' energy: -17.306
flat angles C4'-P-C4' energy: -18.335
flat angles P-C4'-P energy: -7.344
tors. eta vs tors. theta energy: -20.650
Dist. restrs. and SS energy: 3.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -361.437677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.437677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.437677 (E_RNA)
where:
Base-Base interactions energy: -261.629
where: short stacking energy: -104.515
Base-Backbone interact. energy: 1.395
local terms energy: -101.203695
where:
bonds (distance) C4'-P energy: -16.722
bonds (distance) P-C4' energy: -17.624
flat angles C4'-P-C4' energy: -23.452
flat angles P-C4'-P energy: -14.806
tors. eta vs tors. theta energy: -28.599
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 56
Temperature: 0.964286
Total energy: -349.248307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.248307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.371168 (E_RNA)
where:
Base-Base interactions energy: -247.368
where: short stacking energy: -96.013
Base-Backbone interact. energy: -0.384
local terms energy: -101.619212
where:
bonds (distance) C4'-P energy: -19.139
bonds (distance) P-C4' energy: -20.307
flat angles C4'-P-C4' energy: -21.286
flat angles P-C4'-P energy: -15.553
tors. eta vs tors. theta energy: -25.334
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 56
Temperature: 1.028571
Total energy: -316.459905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.459905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.524383 (E_RNA)
where:
Base-Base interactions energy: -228.855
where: short stacking energy: -89.910
Base-Backbone interact. energy: -0.640
local terms energy: -87.029228
where:
bonds (distance) C4'-P energy: -13.223
bonds (distance) P-C4' energy: -18.565
flat angles C4'-P-C4' energy: -17.110
flat angles P-C4'-P energy: -16.612
tors. eta vs tors. theta energy: -21.519
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 56
Temperature: 1.092857
Total energy: -314.695794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.695794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.757552 (E_RNA)
where:
Base-Base interactions energy: -223.615
where: short stacking energy: -87.688
Base-Backbone interact. energy: -0.645
local terms energy: -90.498238
where:
bonds (distance) C4'-P energy: -14.574
bonds (distance) P-C4' energy: -19.057
flat angles C4'-P-C4' energy: -20.745
flat angles P-C4'-P energy: -12.455
tors. eta vs tors. theta energy: -23.667
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: 2
=====================================
Write number: 56
Temperature: 1.157143
Total energy: -313.082263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.082263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.208773 (E_RNA)
where:
Base-Base interactions energy: -224.942
where: short stacking energy: -91.946
Base-Backbone interact. energy: -0.447
local terms energy: -87.819694
where:
bonds (distance) C4'-P energy: -15.308
bonds (distance) P-C4' energy: -19.912
flat angles C4'-P-C4' energy: -18.479
flat angles P-C4'-P energy: -10.762
tors. eta vs tors. theta energy: -23.358
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: 6
=====================================
Write number: 56
Temperature: 1.221429
Total energy: -287.283134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.283134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.460105 (E_RNA)
where:
Base-Base interactions energy: -203.867
where: short stacking energy: -75.426
Base-Backbone interact. energy: -0.564
local terms energy: -83.028562
where:
bonds (distance) C4'-P energy: -17.053
bonds (distance) P-C4' energy: -18.411
flat angles C4'-P-C4' energy: -19.074
flat angles P-C4'-P energy: -12.424
tors. eta vs tors. theta energy: -16.066
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: 4
=====================================
Write number: 56
Temperature: 1.285714
Total energy: -301.708695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.708695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.043571 (E_RNA)
where:
Base-Base interactions energy: -215.916
where: short stacking energy: -85.890
Base-Backbone interact. energy: 0.637
local terms energy: -86.765187
where:
bonds (distance) C4'-P energy: -15.223
bonds (distance) P-C4' energy: -15.787
flat angles C4'-P-C4' energy: -20.689
flat angles P-C4'-P energy: -10.301
tors. eta vs tors. theta energy: -24.765
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -273.218726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.218726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.878009 (E_RNA)
where:
Base-Base interactions energy: -203.424
where: short stacking energy: -77.536
Base-Backbone interact. energy: 0.072
local terms energy: -70.525755
where:
bonds (distance) C4'-P energy: -19.871
bonds (distance) P-C4' energy: -11.871
flat angles C4'-P-C4' energy: -19.212
flat angles P-C4'-P energy: -4.485
tors. eta vs tors. theta energy: -15.086
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: 1, replica: 1
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -354.757829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.757829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.807668 (E_RNA)
where:
Base-Base interactions energy: -252.461
where: short stacking energy: -102.732
Base-Backbone interact. energy: -0.513
local terms energy: -101.833045
where:
bonds (distance) C4'-P energy: -18.158
bonds (distance) P-C4' energy: -22.874
flat angles C4'-P-C4' energy: -20.891
flat angles P-C4'-P energy: -16.633
tors. eta vs tors. theta energy: -23.278
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 57
Temperature: 0.964286
Total energy: -337.722965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.722965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.835993 (E_RNA)
where:
Base-Base interactions energy: -238.555
where: short stacking energy: -96.196
Base-Backbone interact. energy: -0.377
local terms energy: -98.903174
where:
bonds (distance) C4'-P energy: -20.346
bonds (distance) P-C4' energy: -20.189
flat angles C4'-P-C4' energy: -22.798
flat angles P-C4'-P energy: -11.247
tors. eta vs tors. theta energy: -24.324
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: 3
=====================================
Write number: 57
Temperature: 1.028571
Total energy: -326.156468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.156468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.306235 (E_RNA)
where:
Base-Base interactions energy: -231.779
where: short stacking energy: -91.304
Base-Backbone interact. energy: 0.546
local terms energy: -95.073421
where:
bonds (distance) C4'-P energy: -19.229
bonds (distance) P-C4' energy: -17.251
flat angles C4'-P-C4' energy: -19.848
flat angles P-C4'-P energy: -15.098
tors. eta vs tors. theta energy: -23.648
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: 2
=====================================
Write number: 57
Temperature: 1.092857
Total energy: -315.592862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.592862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.629159 (E_RNA)
where:
Base-Base interactions energy: -227.336
where: short stacking energy: -81.074
Base-Backbone interact. energy: 0.525
local terms energy: -88.818690
where:
bonds (distance) C4'-P energy: -19.698
bonds (distance) P-C4' energy: -15.366
flat angles C4'-P-C4' energy: -15.753
flat angles P-C4'-P energy: -15.655
tors. eta vs tors. theta energy: -22.346
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 57
Temperature: 1.157143
Total energy: -312.388046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.388046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.610666 (E_RNA)
where:
Base-Base interactions energy: -227.909
where: short stacking energy: -88.504
Base-Backbone interact. energy: -0.320
local terms energy: -84.381295
where:
bonds (distance) C4'-P energy: -18.279
bonds (distance) P-C4' energy: -15.596
flat angles C4'-P-C4' energy: -18.230
flat angles P-C4'-P energy: -12.188
tors. eta vs tors. theta energy: -20.088
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 57
Temperature: 1.221429
Total energy: -286.219867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.219867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.555642 (E_RNA)
where:
Base-Base interactions energy: -208.871
where: short stacking energy: -72.486
Base-Backbone interact. energy: -0.348
local terms energy: -77.337195
where:
bonds (distance) C4'-P energy: -14.617
bonds (distance) P-C4' energy: -17.838
flat angles C4'-P-C4' energy: -18.025
flat angles P-C4'-P energy: -8.561
tors. eta vs tors. theta energy: -18.297
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 57
Temperature: 1.285714
Total energy: -303.105262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.105262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.391611 (E_RNA)
where:
Base-Base interactions energy: -219.353
where: short stacking energy: -89.480
Base-Backbone interact. energy: -0.688
local terms energy: -83.350335
where:
bonds (distance) C4'-P energy: -13.356
bonds (distance) P-C4' energy: -15.038
flat angles C4'-P-C4' energy: -15.818
flat angles P-C4'-P energy: -14.899
tors. eta vs tors. theta energy: -24.239
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -294.672010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.672010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.790565 (E_RNA)
where:
Base-Base interactions energy: -206.821
where: short stacking energy: -79.271
Base-Backbone interact. energy: 0.017
local terms energy: -87.986429
where:
bonds (distance) C4'-P energy: -21.728
bonds (distance) P-C4' energy: -16.639
flat angles C4'-P-C4' energy: -16.885
flat angles P-C4'-P energy: -12.189
tors. eta vs tors. theta energy: -20.545
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -351.121779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.121779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.139523 (E_RNA)
where:
Base-Base interactions energy: -246.056
where: short stacking energy: -96.416
Base-Backbone interact. energy: 0.396
local terms energy: -105.480167
where:
bonds (distance) C4'-P energy: -19.425
bonds (distance) P-C4' energy: -20.006
flat angles C4'-P-C4' energy: -20.675
flat angles P-C4'-P energy: -18.308
tors. eta vs tors. theta energy: -27.066
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 58
Temperature: 0.964286
Total energy: -335.594976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.594976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.688831 (E_RNA)
where:
Base-Base interactions energy: -233.665
where: short stacking energy: -100.749
Base-Backbone interact. energy: -0.026
local terms energy: -101.997511
where:
bonds (distance) C4'-P energy: -18.403
bonds (distance) P-C4' energy: -21.303
flat angles C4'-P-C4' energy: -21.070
flat angles P-C4'-P energy: -14.686
tors. eta vs tors. theta energy: -26.535
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: 3
=====================================
Write number: 58
Temperature: 1.028571
Total energy: -335.396188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.396188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.424590 (E_RNA)
where:
Base-Base interactions energy: -239.598
where: short stacking energy: -98.754
Base-Backbone interact. energy: -0.442
local terms energy: -95.384078
where:
bonds (distance) C4'-P energy: -12.980
bonds (distance) P-C4' energy: -21.432
flat angles C4'-P-C4' energy: -20.498
flat angles P-C4'-P energy: -14.832
tors. eta vs tors. theta energy: -25.642
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 58
Temperature: 1.092857
Total energy: -312.072954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.072954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.108387 (E_RNA)
where:
Base-Base interactions energy: -221.570
where: short stacking energy: -86.355
Base-Backbone interact. energy: -1.291
local terms energy: -89.247708
where:
bonds (distance) C4'-P energy: -16.496
bonds (distance) P-C4' energy: -17.612
flat angles C4'-P-C4' energy: -19.835
flat angles P-C4'-P energy: -9.998
tors. eta vs tors. theta energy: -25.306
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: 58
Temperature: 1.157143
Total energy: -297.705300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.705300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.893109 (E_RNA)
where:
Base-Base interactions energy: -214.506
where: short stacking energy: -86.628
Base-Backbone interact. energy: -0.397
local terms energy: -82.989996
where:
bonds (distance) C4'-P energy: -17.634
bonds (distance) P-C4' energy: -16.513
flat angles C4'-P-C4' energy: -16.060
flat angles P-C4'-P energy: -14.231
tors. eta vs tors. theta energy: -18.552
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: 8
=====================================
Write number: 58
Temperature: 1.221429
Total energy: -300.496830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.496830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.857045 (E_RNA)
where:
Base-Base interactions energy: -215.878
where: short stacking energy: -77.908
Base-Backbone interact. energy: -0.480
local terms energy: -84.499881
where:
bonds (distance) C4'-P energy: -14.945
bonds (distance) P-C4' energy: -17.723
flat angles C4'-P-C4' energy: -20.423
flat angles P-C4'-P energy: -10.966
tors. eta vs tors. theta energy: -20.444
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: 5
=====================================
Write number: 58
Temperature: 1.285714
Total energy: -267.949143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.949143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.110950 (E_RNA)
where:
Base-Base interactions energy: -191.482
where: short stacking energy: -78.993
Base-Backbone interact. energy: 1.103
local terms energy: -77.732216
where:
bonds (distance) C4'-P energy: -10.047
bonds (distance) P-C4' energy: -20.778
flat angles C4'-P-C4' energy: -16.606
flat angles P-C4'-P energy: -10.498
tors. eta vs tors. theta energy: -19.803
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: 6
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -284.220271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.220271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.422390 (E_RNA)
where:
Base-Base interactions energy: -200.853
where: short stacking energy: -72.496
Base-Backbone interact. energy: -0.111
local terms energy: -83.458010
where:
bonds (distance) C4'-P energy: -20.519
bonds (distance) P-C4' energy: -14.974
flat angles C4'-P-C4' energy: -16.348
flat angles P-C4'-P energy: -10.725
tors. eta vs tors. theta energy: -20.892
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: 1, replica: 1
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -351.872610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.872610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.906547 (E_RNA)
where:
Base-Base interactions energy: -250.606
where: short stacking energy: -100.736
Base-Backbone interact. energy: 0.169
local terms energy: -101.469220
where:
bonds (distance) C4'-P energy: -19.335
bonds (distance) P-C4' energy: -21.965
flat angles C4'-P-C4' energy: -20.388
flat angles P-C4'-P energy: -13.900
tors. eta vs tors. theta energy: -25.882
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 59
Temperature: 0.964286
Total energy: -336.240209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.240209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.244518 (E_RNA)
where:
Base-Base interactions energy: -238.898
where: short stacking energy: -99.501
Base-Backbone interact. energy: -0.577
local terms energy: -96.769871
where:
bonds (distance) C4'-P energy: -17.319
bonds (distance) P-C4' energy: -19.768
flat angles C4'-P-C4' energy: -19.205
flat angles P-C4'-P energy: -13.011
tors. eta vs tors. theta energy: -27.466
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: 59
Temperature: 1.028571
Total energy: -326.827206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.827206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.917525 (E_RNA)
where:
Base-Base interactions energy: -231.564
where: short stacking energy: -91.974
Base-Backbone interact. energy: -0.267
local terms energy: -95.085857
where:
bonds (distance) C4'-P energy: -19.933
bonds (distance) P-C4' energy: -19.103
flat angles C4'-P-C4' energy: -19.504
flat angles P-C4'-P energy: -13.104
tors. eta vs tors. theta energy: -23.441
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: 59
Temperature: 1.092857
Total energy: -316.821026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.821026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.862902 (E_RNA)
where:
Base-Base interactions energy: -225.062
where: short stacking energy: -86.395
Base-Backbone interact. energy: -0.506
local terms energy: -91.295238
where:
bonds (distance) C4'-P energy: -16.229
bonds (distance) P-C4' energy: -20.551
flat angles C4'-P-C4' energy: -19.720
flat angles P-C4'-P energy: -13.015
tors. eta vs tors. theta energy: -21.780
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: 2
=====================================
Write number: 59
Temperature: 1.157143
Total energy: -304.161151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.161151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.233615 (E_RNA)
where:
Base-Base interactions energy: -211.699
where: short stacking energy: -80.565
Base-Backbone interact. energy: -0.376
local terms energy: -92.158798
where:
bonds (distance) C4'-P energy: -18.809
bonds (distance) P-C4' energy: -15.699
flat angles C4'-P-C4' energy: -22.438
flat angles P-C4'-P energy: -12.988
tors. eta vs tors. theta energy: -22.225
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: 5
=====================================
Write number: 59
Temperature: 1.221429
Total energy: -288.366810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.366810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.566854 (E_RNA)
where:
Base-Base interactions energy: -209.206
where: short stacking energy: -75.092
Base-Backbone interact. energy: -1.270
local terms energy: -78.091109
where:
bonds (distance) C4'-P energy: -15.298
bonds (distance) P-C4' energy: -16.586
flat angles C4'-P-C4' energy: -18.688
flat angles P-C4'-P energy: -8.864
tors. eta vs tors. theta energy: -18.655
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 59
Temperature: 1.285714
Total energy: -298.121004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.121004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.181411 (E_RNA)
where:
Base-Base interactions energy: -209.629
where: short stacking energy: -78.356
Base-Backbone interact. energy: -0.158
local terms energy: -88.394208
where:
bonds (distance) C4'-P energy: -16.987
bonds (distance) P-C4' energy: -21.094
flat angles C4'-P-C4' energy: -17.380
flat angles P-C4'-P energy: -13.871
tors. eta vs tors. theta energy: -19.062
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -287.729630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.729630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.878766 (E_RNA)
where:
Base-Base interactions energy: -206.153
where: short stacking energy: -82.197
Base-Backbone interact. energy: -0.228
local terms energy: -81.497214
where:
bonds (distance) C4'-P energy: -17.694
bonds (distance) P-C4' energy: -12.775
flat angles C4'-P-C4' energy: -19.543
flat angles P-C4'-P energy: -11.552
tors. eta vs tors. theta energy: -19.932
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: 1
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -354.829817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.829817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.850058 (E_RNA)
where:
Base-Base interactions energy: -259.651
where: short stacking energy: -97.370
Base-Backbone interact. energy: -0.297
local terms energy: -94.901945
where:
bonds (distance) C4'-P energy: -17.935
bonds (distance) P-C4' energy: -20.160
flat angles C4'-P-C4' energy: -21.194
flat angles P-C4'-P energy: -13.766
tors. eta vs tors. theta energy: -21.846
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 60
Temperature: 0.964286
Total energy: -336.231213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.231213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.231213 (E_RNA)
where:
Base-Base interactions energy: -237.266
where: short stacking energy: -93.185
Base-Backbone interact. energy: -0.335
local terms energy: -98.631067
where:
bonds (distance) C4'-P energy: -22.775
bonds (distance) P-C4' energy: -15.064
flat angles C4'-P-C4' energy: -20.162
flat angles P-C4'-P energy: -13.923
tors. eta vs tors. theta energy: -26.707
Dist. restrs. and SS energy: 0.000 (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: 60
Temperature: 1.028571
Total energy: -333.127053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.127053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.155983 (E_RNA)
where:
Base-Base interactions energy: -237.559
where: short stacking energy: -92.874
Base-Backbone interact. energy: -0.685
local terms energy: -94.912336
where:
bonds (distance) C4'-P energy: -16.665
bonds (distance) P-C4' energy: -20.523
flat angles C4'-P-C4' energy: -20.281
flat angles P-C4'-P energy: -15.804
tors. eta vs tors. theta energy: -21.639
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: 4
=====================================
Write number: 60
Temperature: 1.092857
Total energy: -318.029430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.029430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.219779 (E_RNA)
where:
Base-Base interactions energy: -233.831
where: short stacking energy: -87.989
Base-Backbone interact. energy: -1.259
local terms energy: -83.129773
where:
bonds (distance) C4'-P energy: -18.954
bonds (distance) P-C4' energy: -19.457
flat angles C4'-P-C4' energy: -17.339
flat angles P-C4'-P energy: -8.066
tors. eta vs tors. theta energy: -19.315
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: 60
Temperature: 1.157143
Total energy: -310.232946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.232946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.402743 (E_RNA)
where:
Base-Base interactions energy: -219.424
where: short stacking energy: -90.372
Base-Backbone interact. energy: -0.549
local terms energy: -90.430277
where:
bonds (distance) C4'-P energy: -15.782
bonds (distance) P-C4' energy: -18.541
flat angles C4'-P-C4' energy: -21.047
flat angles P-C4'-P energy: -11.409
tors. eta vs tors. theta energy: -23.650
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: 5
=====================================
Write number: 60
Temperature: 1.221429
Total energy: -299.682581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.682581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.930916 (E_RNA)
where:
Base-Base interactions energy: -215.325
where: short stacking energy: -79.782
Base-Backbone interact. energy: -0.146
local terms energy: -84.460342
where:
bonds (distance) C4'-P energy: -15.596
bonds (distance) P-C4' energy: -20.504
flat angles C4'-P-C4' energy: -16.493
flat angles P-C4'-P energy: -11.922
tors. eta vs tors. theta energy: -19.946
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: 6
=====================================
Write number: 60
Temperature: 1.285714
Total energy: -291.383544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.383544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.503997 (E_RNA)
where:
Base-Base interactions energy: -208.334
where: short stacking energy: -79.681
Base-Backbone interact. energy: -0.885
local terms energy: -82.284774
where:
bonds (distance) C4'-P energy: -12.000
bonds (distance) P-C4' energy: -16.142
flat angles C4'-P-C4' energy: -18.807
flat angles P-C4'-P energy: -12.662
tors. eta vs tors. theta energy: -22.673
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: 8
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -277.284554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.284554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.324385 (E_RNA)
where:
Base-Base interactions energy: -199.254
where: short stacking energy: -76.477
Base-Backbone interact. energy: -0.922
local terms energy: -77.148945
where:
bonds (distance) C4'-P energy: -18.726
bonds (distance) P-C4' energy: -13.372
flat angles C4'-P-C4' energy: -17.097
flat angles P-C4'-P energy: -9.786
tors. eta vs tors. theta energy: -18.168
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: 1, replica: 1
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -348.960611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.960611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.085609 (E_RNA)
where:
Base-Base interactions energy: -254.589
where: short stacking energy: -104.946
Base-Backbone interact. energy: 0.202
local terms energy: -94.699014
where:
bonds (distance) C4'-P energy: -19.012
bonds (distance) P-C4' energy: -19.993
flat angles C4'-P-C4' energy: -22.065
flat angles P-C4'-P energy: -10.961
tors. eta vs tors. theta energy: -22.667
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: 61
Temperature: 0.964286
Total energy: -335.320624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.320624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.350180 (E_RNA)
where:
Base-Base interactions energy: -241.191
where: short stacking energy: -91.726
Base-Backbone interact. energy: 0.063
local terms energy: -94.221638
where:
bonds (distance) C4'-P energy: -15.243
bonds (distance) P-C4' energy: -19.654
flat angles C4'-P-C4' energy: -24.105
flat angles P-C4'-P energy: -12.956
tors. eta vs tors. theta energy: -22.263
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 61
Temperature: 1.028571
Total energy: -337.853731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.853731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.882113 (E_RNA)
where:
Base-Base interactions energy: -243.283
where: short stacking energy: -101.697
Base-Backbone interact. energy: 0.051
local terms energy: -94.649330
where:
bonds (distance) C4'-P energy: -21.289
bonds (distance) P-C4' energy: -17.795
flat angles C4'-P-C4' energy: -20.280
flat angles P-C4'-P energy: -11.416
tors. eta vs tors. theta energy: -23.869
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 61
Temperature: 1.092857
Total energy: -320.450305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.450305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.565612 (E_RNA)
where:
Base-Base interactions energy: -228.511
where: short stacking energy: -87.717
Base-Backbone interact. energy: -0.503
local terms energy: -91.551405
where:
bonds (distance) C4'-P energy: -19.108
bonds (distance) P-C4' energy: -17.082
flat angles C4'-P-C4' energy: -20.761
flat angles P-C4'-P energy: -15.503
tors. eta vs tors. theta energy: -19.097
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 61
Temperature: 1.157143
Total energy: -314.338970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.338970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.685471 (E_RNA)
where:
Base-Base interactions energy: -228.374
where: short stacking energy: -90.217
Base-Backbone interact. energy: -0.907
local terms energy: -85.404479
where:
bonds (distance) C4'-P energy: -14.094
bonds (distance) P-C4' energy: -19.490
flat angles C4'-P-C4' energy: -18.469
flat angles P-C4'-P energy: -12.456
tors. eta vs tors. theta energy: -20.895
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: 61
Temperature: 1.221429
Total energy: -303.370644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.370644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.515101 (E_RNA)
where:
Base-Base interactions energy: -219.175
where: short stacking energy: -81.897
Base-Backbone interact. energy: -0.353
local terms energy: -83.986848
where:
bonds (distance) C4'-P energy: -13.843
bonds (distance) P-C4' energy: -17.467
flat angles C4'-P-C4' energy: -18.387
flat angles P-C4'-P energy: -10.984
tors. eta vs tors. theta energy: -23.306
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 61
Temperature: 1.285714
Total energy: -292.430318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.430318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.805508 (E_RNA)
where:
Base-Base interactions energy: -205.127
where: short stacking energy: -83.809
Base-Backbone interact. energy: -0.100
local terms energy: -87.578635
where:
bonds (distance) C4'-P energy: -18.014
bonds (distance) P-C4' energy: -15.884
flat angles C4'-P-C4' energy: -17.043
flat angles P-C4'-P energy: -16.345
tors. eta vs tors. theta energy: -20.293
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: 8, replica: 8
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -281.024764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.024764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.267427 (E_RNA)
where:
Base-Base interactions energy: -207.550
where: short stacking energy: -83.112
Base-Backbone interact. energy: 1.095
local terms energy: -74.812540
where:
bonds (distance) C4'-P energy: -10.304
bonds (distance) P-C4' energy: -15.798
flat angles C4'-P-C4' energy: -16.423
flat angles P-C4'-P energy: -13.388
tors. eta vs tors. theta energy: -18.899
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -352.996555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.996555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.996555 (E_RNA)
where:
Base-Base interactions energy: -257.242
where: short stacking energy: -99.088
Base-Backbone interact. energy: -0.171
local terms energy: -95.583954
where:
bonds (distance) C4'-P energy: -20.223
bonds (distance) P-C4' energy: -20.521
flat angles C4'-P-C4' energy: -19.205
flat angles P-C4'-P energy: -12.840
tors. eta vs tors. theta energy: -22.794
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 62
Temperature: 0.964286
Total energy: -347.055941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.055941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.136958 (E_RNA)
where:
Base-Base interactions energy: -246.390
where: short stacking energy: -104.876
Base-Backbone interact. energy: -0.473
local terms energy: -100.273748
where:
bonds (distance) C4'-P energy: -19.679
bonds (distance) P-C4' energy: -21.510
flat angles C4'-P-C4' energy: -23.147
flat angles P-C4'-P energy: -11.924
tors. eta vs tors. theta energy: -24.013
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 62
Temperature: 1.028571
Total energy: -345.675684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.675684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.717619 (E_RNA)
where:
Base-Base interactions energy: -244.434
where: short stacking energy: -87.712
Base-Backbone interact. energy: -0.835
local terms energy: -100.447804
where:
bonds (distance) C4'-P energy: -19.323
bonds (distance) P-C4' energy: -21.214
flat angles C4'-P-C4' energy: -23.252
flat angles P-C4'-P energy: -13.470
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: 4, replica: 2
=====================================
Write number: 62
Temperature: 1.092857
Total energy: -323.563847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.563847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.733769 (E_RNA)
where:
Base-Base interactions energy: -233.362
where: short stacking energy: -94.108
Base-Backbone interact. energy: -0.586
local terms energy: -89.784933
where:
bonds (distance) C4'-P energy: -16.543
bonds (distance) P-C4' energy: -19.584
flat angles C4'-P-C4' energy: -18.544
flat angles P-C4'-P energy: -9.734
tors. eta vs tors. theta energy: -25.380
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 62
Temperature: 1.157143
Total energy: -311.700784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.700784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.708370 (E_RNA)
where:
Base-Base interactions energy: -220.954
where: short stacking energy: -88.579
Base-Backbone interact. energy: -0.607
local terms energy: -90.147431
where:
bonds (distance) C4'-P energy: -19.331
bonds (distance) P-C4' energy: -14.649
flat angles C4'-P-C4' energy: -21.207
flat angles P-C4'-P energy: -11.775
tors. eta vs tors. theta energy: -23.186
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 62
Temperature: 1.221429
Total energy: -310.500038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.500038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.713656 (E_RNA)
where:
Base-Base interactions energy: -210.179
where: short stacking energy: -87.520
Base-Backbone interact. energy: -0.562
local terms energy: -99.973345
where:
bonds (distance) C4'-P energy: -20.731
bonds (distance) P-C4' energy: -21.362
flat angles C4'-P-C4' energy: -21.468
flat angles P-C4'-P energy: -14.838
tors. eta vs tors. theta energy: -21.575
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: 7, replica: 5
=====================================
Write number: 62
Temperature: 1.285714
Total energy: -297.850588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.850588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.884449 (E_RNA)
where:
Base-Base interactions energy: -209.355
where: short stacking energy: -78.384
Base-Backbone interact. energy: -1.025
local terms energy: -87.504400
where:
bonds (distance) C4'-P energy: -16.736
bonds (distance) P-C4' energy: -17.428
flat angles C4'-P-C4' energy: -22.230
flat angles P-C4'-P energy: -14.979
tors. eta vs tors. theta energy: -16.132
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -288.975271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.975271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.124114 (E_RNA)
where:
Base-Base interactions energy: -204.113
where: short stacking energy: -73.409
Base-Backbone interact. energy: -0.564
local terms energy: -84.447283
where:
bonds (distance) C4'-P energy: -15.804
bonds (distance) P-C4' energy: -14.406
flat angles C4'-P-C4' energy: -17.737
flat angles P-C4'-P energy: -13.853
tors. eta vs tors. theta energy: -22.647
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: 1
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -345.863584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.863584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.863584 (E_RNA)
where:
Base-Base interactions energy: -249.438
where: short stacking energy: -97.753
Base-Backbone interact. energy: -0.570
local terms energy: -95.856218
where:
bonds (distance) C4'-P energy: -19.293
bonds (distance) P-C4' energy: -14.353
flat angles C4'-P-C4' energy: -23.555
flat angles P-C4'-P energy: -13.953
tors. eta vs tors. theta energy: -24.703
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 63
Temperature: 0.964286
Total energy: -329.583054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.583054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.600962 (E_RNA)
where:
Base-Base interactions energy: -237.014
where: short stacking energy: -92.660
Base-Backbone interact. energy: -0.475
local terms energy: -92.112436
where:
bonds (distance) C4'-P energy: -14.932
bonds (distance) P-C4' energy: -18.477
flat angles C4'-P-C4' energy: -23.005
flat angles P-C4'-P energy: -10.736
tors. eta vs tors. theta energy: -24.962
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: 3
=====================================
Write number: 63
Temperature: 1.028571
Total energy: -321.154837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.154837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.259145 (E_RNA)
where:
Base-Base interactions energy: -231.029
where: short stacking energy: -92.189
Base-Backbone interact. energy: -0.515
local terms energy: -89.715943
where:
bonds (distance) C4'-P energy: -15.344
bonds (distance) P-C4' energy: -15.870
flat angles C4'-P-C4' energy: -22.226
flat angles P-C4'-P energy: -13.821
tors. eta vs tors. theta energy: -22.456
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: 4
=====================================
Write number: 63
Temperature: 1.092857
Total energy: -316.712441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.712441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.807762 (E_RNA)
where:
Base-Base interactions energy: -221.702
where: short stacking energy: -87.974
Base-Backbone interact. energy: -0.348
local terms energy: -94.758547
where:
bonds (distance) C4'-P energy: -22.219
bonds (distance) P-C4' energy: -18.949
flat angles C4'-P-C4' energy: -15.741
flat angles P-C4'-P energy: -11.740
tors. eta vs tors. theta energy: -26.110
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: 63
Temperature: 1.157143
Total energy: -313.635255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.635255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.832751 (E_RNA)
where:
Base-Base interactions energy: -231.066
where: short stacking energy: -86.192
Base-Backbone interact. energy: 0.284
local terms energy: -83.051042
where:
bonds (distance) C4'-P energy: -11.817
bonds (distance) P-C4' energy: -15.437
flat angles C4'-P-C4' energy: -16.746
flat angles P-C4'-P energy: -13.785
tors. eta vs tors. theta energy: -25.266
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 63
Temperature: 1.221429
Total energy: -311.815901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.815901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.057007 (E_RNA)
where:
Base-Base interactions energy: -228.658
where: short stacking energy: -97.885
Base-Backbone interact. energy: -0.580
local terms energy: -82.819743
where:
bonds (distance) C4'-P energy: -10.691
bonds (distance) P-C4' energy: -17.771
flat angles C4'-P-C4' energy: -16.690
flat angles P-C4'-P energy: -13.985
tors. eta vs tors. theta energy: -23.682
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: 5
=====================================
Write number: 63
Temperature: 1.285714
Total energy: -286.014465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.014465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.099671 (E_RNA)
where:
Base-Base interactions energy: -200.658
where: short stacking energy: -72.459
Base-Backbone interact. energy: -0.944
local terms energy: -84.497575
where:
bonds (distance) C4'-P energy: -22.242
bonds (distance) P-C4' energy: -18.654
flat angles C4'-P-C4' energy: -13.305
flat angles P-C4'-P energy: -12.379
tors. eta vs tors. theta energy: -17.919
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: 8
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -284.888031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.888031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.968161 (E_RNA)
where:
Base-Base interactions energy: -199.301
where: short stacking energy: -70.506
Base-Backbone interact. energy: -0.471
local terms energy: -85.195386
where:
bonds (distance) C4'-P energy: -14.147
bonds (distance) P-C4' energy: -23.166
flat angles C4'-P-C4' energy: -19.454
flat angles P-C4'-P energy: -10.787
tors. eta vs tors. theta energy: -17.642
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -354.553196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.553196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.553196 (E_RNA)
where:
Base-Base interactions energy: -249.179
where: short stacking energy: -99.558
Base-Backbone interact. energy: 1.306
local terms energy: -106.680375
where:
bonds (distance) C4'-P energy: -21.575
bonds (distance) P-C4' energy: -23.321
flat angles C4'-P-C4' energy: -19.482
flat angles P-C4'-P energy: -16.500
tors. eta vs tors. theta energy: -25.801
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: 2, replica: 7
=====================================
Write number: 64
Temperature: 0.964286
Total energy: -337.230281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.230281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.326922 (E_RNA)
where:
Base-Base interactions energy: -245.430
where: short stacking energy: -96.097
Base-Backbone interact. energy: -1.907
local terms energy: -89.989401
where:
bonds (distance) C4'-P energy: -20.333
bonds (distance) P-C4' energy: -18.959
flat angles C4'-P-C4' energy: -18.111
flat angles P-C4'-P energy: -9.527
tors. eta vs tors. theta energy: -23.061
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 64
Temperature: 1.028571
Total energy: -318.109173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.109173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.216781 (E_RNA)
where:
Base-Base interactions energy: -215.735
where: short stacking energy: -90.112
Base-Backbone interact. energy: -0.252
local terms energy: -102.229502
where:
bonds (distance) C4'-P energy: -21.176
bonds (distance) P-C4' energy: -21.968
flat angles C4'-P-C4' energy: -21.561
flat angles P-C4'-P energy: -16.623
tors. eta vs tors. theta energy: -20.901
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 64
Temperature: 1.092857
Total energy: -317.290393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.290393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.356175 (E_RNA)
where:
Base-Base interactions energy: -228.391
where: short stacking energy: -87.879
Base-Backbone interact. energy: 1.697
local terms energy: -90.662787
where:
bonds (distance) C4'-P energy: -19.136
bonds (distance) P-C4' energy: -14.685
flat angles C4'-P-C4' energy: -19.004
flat angles P-C4'-P energy: -15.065
tors. eta vs tors. theta energy: -22.773
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: 6
=====================================
Write number: 64
Temperature: 1.157143
Total energy: -313.373704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.373704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.508458 (E_RNA)
where:
Base-Base interactions energy: -226.328
where: short stacking energy: -94.934
Base-Backbone interact. energy: -0.709
local terms energy: -86.470906
where:
bonds (distance) C4'-P energy: -16.204
bonds (distance) P-C4' energy: -19.306
flat angles C4'-P-C4' energy: -15.595
flat angles P-C4'-P energy: -9.105
tors. eta vs tors. theta energy: -26.261
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: 2
=====================================
Write number: 64
Temperature: 1.221429
Total energy: -291.164226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.164226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.179519 (E_RNA)
where:
Base-Base interactions energy: -207.101
where: short stacking energy: -78.990
Base-Backbone interact. energy: -0.297
local terms energy: -83.780930
where:
bonds (distance) C4'-P energy: -16.424
bonds (distance) P-C4' energy: -17.709
flat angles C4'-P-C4' energy: -18.756
flat angles P-C4'-P energy: -11.436
tors. eta vs tors. theta energy: -19.454
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: 5
=====================================
Write number: 64
Temperature: 1.285714
Total energy: -279.377552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.377552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.512695 (E_RNA)
where:
Base-Base interactions energy: -204.277
where: short stacking energy: -74.367
Base-Backbone interact. energy: 2.705
local terms energy: -77.940639
where:
bonds (distance) C4'-P energy: -14.830
bonds (distance) P-C4' energy: -18.480
flat angles C4'-P-C4' energy: -19.558
flat angles P-C4'-P energy: -9.977
tors. eta vs tors. theta energy: -15.096
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -267.332822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.332822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.655358 (E_RNA)
where:
Base-Base interactions energy: -198.425
where: short stacking energy: -80.984
Base-Backbone interact. energy: 2.576
local terms energy: -77.806188
where:
bonds (distance) C4'-P energy: -13.452
bonds (distance) P-C4' energy: -18.991
flat angles C4'-P-C4' energy: -15.993
flat angles P-C4'-P energy: -9.484
tors. eta vs tors. theta energy: -19.887
Dist. restrs. and SS energy: 6.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -346.396685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.396685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.454346 (E_RNA)
where:
Base-Base interactions energy: -245.909
where: short stacking energy: -95.201
Base-Backbone interact. energy: -0.298
local terms energy: -100.248275
where:
bonds (distance) C4'-P energy: -15.621
bonds (distance) P-C4' energy: -20.499
flat angles C4'-P-C4' energy: -24.307
flat angles P-C4'-P energy: -14.990
tors. eta vs tors. theta energy: -24.832
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 65
Temperature: 0.964286
Total energy: -332.461587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.461587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.633167 (E_RNA)
where:
Base-Base interactions energy: -234.983
where: short stacking energy: -94.319
Base-Backbone interact. energy: 0.241
local terms energy: -97.890838
where:
bonds (distance) C4'-P energy: -20.114
bonds (distance) P-C4' energy: -16.177
flat angles C4'-P-C4' energy: -20.315
flat angles P-C4'-P energy: -15.396
tors. eta vs tors. theta energy: -25.890
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 65
Temperature: 1.028571
Total energy: -322.291685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.291685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.343509 (E_RNA)
where:
Base-Base interactions energy: -233.962
where: short stacking energy: -88.649
Base-Backbone interact. energy: -1.760
local terms energy: -86.621932
where:
bonds (distance) C4'-P energy: -15.803
bonds (distance) P-C4' energy: -11.556
flat angles C4'-P-C4' energy: -18.624
flat angles P-C4'-P energy: -15.858
tors. eta vs tors. theta energy: -24.781
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: 65
Temperature: 1.092857
Total energy: -324.947261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.947261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.024462 (E_RNA)
where:
Base-Base interactions energy: -220.809
where: short stacking energy: -82.670
Base-Backbone interact. energy: 0.031
local terms energy: -104.246777
where:
bonds (distance) C4'-P energy: -18.425
bonds (distance) P-C4' energy: -22.253
flat angles C4'-P-C4' energy: -23.718
flat angles P-C4'-P energy: -16.455
tors. eta vs tors. theta energy: -23.396
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: 3
=====================================
Write number: 65
Temperature: 1.157143
Total energy: -293.703367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.703367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.782132 (E_RNA)
where:
Base-Base interactions energy: -222.008
where: short stacking energy: -80.606
Base-Backbone interact. energy: 0.128
local terms energy: -71.902164
where:
bonds (distance) C4'-P energy: -17.795
bonds (distance) P-C4' energy: -6.209
flat angles C4'-P-C4' energy: -20.100
flat angles P-C4'-P energy: -9.080
tors. eta vs tors. theta energy: -18.718
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 65
Temperature: 1.221429
Total energy: -309.364848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.364848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.455482 (E_RNA)
where:
Base-Base interactions energy: -225.568
where: short stacking energy: -86.096
Base-Backbone interact. energy: 0.127
local terms energy: -84.014151
where:
bonds (distance) C4'-P energy: -15.560
bonds (distance) P-C4' energy: -12.971
flat angles C4'-P-C4' energy: -17.005
flat angles P-C4'-P energy: -12.258
tors. eta vs tors. theta energy: -26.219
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: 5
=====================================
Write number: 65
Temperature: 1.285714
Total energy: -295.996748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.996748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.137632 (E_RNA)
where:
Base-Base interactions energy: -217.714
where: short stacking energy: -83.342
Base-Backbone interact. energy: -0.469
local terms energy: -77.955467
where:
bonds (distance) C4'-P energy: -12.467
bonds (distance) P-C4' energy: -18.399
flat angles C4'-P-C4' energy: -15.926
flat angles P-C4'-P energy: -11.606
tors. eta vs tors. theta energy: -19.557
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: 8
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -265.996345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.996345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.065581 (E_RNA)
where:
Base-Base interactions energy: -188.285
where: short stacking energy: -67.634
Base-Backbone interact. energy: -0.172
local terms energy: -77.608003
where:
bonds (distance) C4'-P energy: -14.847
bonds (distance) P-C4' energy: -19.738
flat angles C4'-P-C4' energy: -18.867
flat angles P-C4'-P energy: -10.712
tors. eta vs tors. theta energy: -13.444
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -352.238932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.238932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.467408 (E_RNA)
where:
Base-Base interactions energy: -254.361
where: short stacking energy: -95.740
Base-Backbone interact. energy: -0.581
local terms energy: -97.525928
where:
bonds (distance) C4'-P energy: -17.937
bonds (distance) P-C4' energy: -20.227
flat angles C4'-P-C4' energy: -19.335
flat angles P-C4'-P energy: -16.877
tors. eta vs tors. theta energy: -23.149
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 66
Temperature: 0.964286
Total energy: -331.282015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.282015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.306831 (E_RNA)
where:
Base-Base interactions energy: -231.069
where: short stacking energy: -95.768
Base-Backbone interact. energy: -0.304
local terms energy: -99.934045
where:
bonds (distance) C4'-P energy: -21.381
bonds (distance) P-C4' energy: -15.404
flat angles C4'-P-C4' energy: -23.652
flat angles P-C4'-P energy: -13.574
tors. eta vs tors. theta energy: -25.924
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: 66
Temperature: 1.028571
Total energy: -323.159856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.159856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.273861 (E_RNA)
where:
Base-Base interactions energy: -232.057
where: short stacking energy: -90.812
Base-Backbone interact. energy: 1.087
local terms energy: -92.303849
where:
bonds (distance) C4'-P energy: -18.609
bonds (distance) P-C4' energy: -16.079
flat angles C4'-P-C4' energy: -18.512
flat angles P-C4'-P energy: -12.963
tors. eta vs tors. theta energy: -26.140
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: 7
=====================================
Write number: 66
Temperature: 1.092857
Total energy: -309.100763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.100763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.254786 (E_RNA)
where:
Base-Base interactions energy: -224.752
where: short stacking energy: -93.501
Base-Backbone interact. energy: -1.959
local terms energy: -82.543423
where:
bonds (distance) C4'-P energy: -7.321
bonds (distance) P-C4' energy: -20.416
flat angles C4'-P-C4' energy: -17.069
flat angles P-C4'-P energy: -14.168
tors. eta vs tors. theta energy: -23.570
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: 2
=====================================
Write number: 66
Temperature: 1.157143
Total energy: -307.912616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.912616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.912616 (E_RNA)
where:
Base-Base interactions energy: -220.803
where: short stacking energy: -74.404
Base-Backbone interact. energy: -0.898
local terms energy: -86.211702
where:
bonds (distance) C4'-P energy: -18.091
bonds (distance) P-C4' energy: -19.011
flat angles C4'-P-C4' energy: -19.388
flat angles P-C4'-P energy: -12.385
tors. eta vs tors. theta energy: -17.337
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 66
Temperature: 1.221429
Total energy: -302.108331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.108331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.155944 (E_RNA)
where:
Base-Base interactions energy: -218.106
where: short stacking energy: -79.239
Base-Backbone interact. energy: -0.854
local terms energy: -83.195868
where:
bonds (distance) C4'-P energy: -10.318
bonds (distance) P-C4' energy: -21.986
flat angles C4'-P-C4' energy: -17.836
flat angles P-C4'-P energy: -13.821
tors. eta vs tors. theta energy: -19.234
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: 66
Temperature: 1.285714
Total energy: -269.202952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.202952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.227920 (E_RNA)
where:
Base-Base interactions energy: -196.014
where: short stacking energy: -66.273
Base-Backbone interact. energy: 0.059
local terms energy: -73.273536
where:
bonds (distance) C4'-P energy: -17.890
bonds (distance) P-C4' energy: -20.176
flat angles C4'-P-C4' energy: -15.000
flat angles P-C4'-P energy: -9.786
tors. eta vs tors. theta energy: -10.421
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -279.619372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.619372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.741307 (E_RNA)
where:
Base-Base interactions energy: -194.838
where: short stacking energy: -72.797
Base-Backbone interact. energy: -0.046
local terms energy: -84.857413
where:
bonds (distance) C4'-P energy: -15.355
bonds (distance) P-C4' energy: -17.487
flat angles C4'-P-C4' energy: -20.329
flat angles P-C4'-P energy: -10.148
tors. eta vs tors. theta energy: -21.538
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -356.545797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.545797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.621794 (E_RNA)
where:
Base-Base interactions energy: -248.613
where: short stacking energy: -100.380
Base-Backbone interact. energy: 1.318
local terms energy: -109.327173
where:
bonds (distance) C4'-P energy: -21.786
bonds (distance) P-C4' energy: -22.345
flat angles C4'-P-C4' energy: -22.768
flat angles P-C4'-P energy: -15.566
tors. eta vs tors. theta energy: -26.861
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: 4
=====================================
Write number: 67
Temperature: 0.964286
Total energy: -333.300152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.300152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.350595 (E_RNA)
where:
Base-Base interactions energy: -244.708
where: short stacking energy: -99.897
Base-Backbone interact. energy: -0.371
local terms energy: -88.271474
where:
bonds (distance) C4'-P energy: -18.126
bonds (distance) P-C4' energy: -11.308
flat angles C4'-P-C4' energy: -18.405
flat angles P-C4'-P energy: -19.966
tors. eta vs tors. theta energy: -20.467
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: 6
=====================================
Write number: 67
Temperature: 1.028571
Total energy: -326.987979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.987979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.060215 (E_RNA)
where:
Base-Base interactions energy: -226.977
where: short stacking energy: -87.506
Base-Backbone interact. energy: -0.421
local terms energy: -99.661670
where:
bonds (distance) C4'-P energy: -17.174
bonds (distance) P-C4' energy: -19.276
flat angles C4'-P-C4' energy: -22.815
flat angles P-C4'-P energy: -17.017
tors. eta vs tors. theta energy: -23.380
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 67
Temperature: 1.092857
Total energy: -321.549339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.549339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.918445 (E_RNA)
where:
Base-Base interactions energy: -227.751
where: short stacking energy: -96.016
Base-Backbone interact. energy: 0.529
local terms energy: -94.696650
where:
bonds (distance) C4'-P energy: -18.507
bonds (distance) P-C4' energy: -15.484
flat angles C4'-P-C4' energy: -21.960
flat angles P-C4'-P energy: -12.529
tors. eta vs tors. theta energy: -26.217
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: 5, replica: 2
=====================================
Write number: 67
Temperature: 1.157143
Total energy: -314.038511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.038511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.127888 (E_RNA)
where:
Base-Base interactions energy: -222.676
where: short stacking energy: -86.275
Base-Backbone interact. energy: -0.338
local terms energy: -91.114615
where:
bonds (distance) C4'-P energy: -19.351
bonds (distance) P-C4' energy: -18.028
flat angles C4'-P-C4' energy: -18.116
flat angles P-C4'-P energy: -12.369
tors. eta vs tors. theta energy: -23.251
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 67
Temperature: 1.221429
Total energy: -310.898549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.898549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.085950 (E_RNA)
where:
Base-Base interactions energy: -232.317
where: short stacking energy: -85.718
Base-Backbone interact. energy: -0.774
local terms energy: -77.994492
where:
bonds (distance) C4'-P energy: -14.768
bonds (distance) P-C4' energy: -12.878
flat angles C4'-P-C4' energy: -19.120
flat angles P-C4'-P energy: -13.855
tors. eta vs tors. theta energy: -17.374
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: 8
=====================================
Write number: 67
Temperature: 1.285714
Total energy: -303.472428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.472428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.593897 (E_RNA)
where:
Base-Base interactions energy: -226.057
where: short stacking energy: -85.120
Base-Backbone interact. energy: -0.869
local terms energy: -76.667708
where:
bonds (distance) C4'-P energy: -13.154
bonds (distance) P-C4' energy: -15.324
flat angles C4'-P-C4' energy: -14.193
flat angles P-C4'-P energy: -11.412
tors. eta vs tors. theta energy: -22.586
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -292.067014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.067014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.242144 (E_RNA)
where:
Base-Base interactions energy: -224.501
where: short stacking energy: -86.282
Base-Backbone interact. energy: -0.442
local terms energy: -67.298863
where:
bonds (distance) C4'-P energy: -12.374
bonds (distance) P-C4' energy: -12.340
flat angles C4'-P-C4' energy: -14.221
flat angles P-C4'-P energy: -8.432
tors. eta vs tors. theta energy: -19.932
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -338.202503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.202503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.238156 (E_RNA)
where:
Base-Base interactions energy: -240.176
where: short stacking energy: -93.659
Base-Backbone interact. energy: -0.517
local terms energy: -97.544546
where:
bonds (distance) C4'-P energy: -19.722
bonds (distance) P-C4' energy: -19.566
flat angles C4'-P-C4' energy: -21.518
flat angles P-C4'-P energy: -12.663
tors. eta vs tors. theta energy: -24.075
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: 1
=====================================
Write number: 68
Temperature: 0.964286
Total energy: -347.405300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.405300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.405300 (E_RNA)
where:
Base-Base interactions energy: -250.321
where: short stacking energy: -103.095
Base-Backbone interact. energy: 0.119
local terms energy: -97.203024
where:
bonds (distance) C4'-P energy: -19.638
bonds (distance) P-C4' energy: -19.424
flat angles C4'-P-C4' energy: -19.166
flat angles P-C4'-P energy: -14.395
tors. eta vs tors. theta energy: -24.579
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 68
Temperature: 1.028571
Total energy: -331.855916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.855916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.252831 (E_RNA)
where:
Base-Base interactions energy: -239.703
where: short stacking energy: -99.741
Base-Backbone interact. energy: 1.271
local terms energy: -93.821001
where:
bonds (distance) C4'-P energy: -17.492
bonds (distance) P-C4' energy: -20.220
flat angles C4'-P-C4' energy: -16.258
flat angles P-C4'-P energy: -14.638
tors. eta vs tors. theta energy: -25.213
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: 68
Temperature: 1.092857
Total energy: -321.810109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.810109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.284127 (E_RNA)
where:
Base-Base interactions energy: -226.916
where: short stacking energy: -90.436
Base-Backbone interact. energy: 0.460
local terms energy: -95.828180
where:
bonds (distance) C4'-P energy: -12.947
bonds (distance) P-C4' energy: -20.121
flat angles C4'-P-C4' energy: -21.240
flat angles P-C4'-P energy: -17.193
tors. eta vs tors. theta energy: -24.328
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: 5, replica: 3
=====================================
Write number: 68
Temperature: 1.157143
Total energy: -309.747967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.747967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.794190 (E_RNA)
where:
Base-Base interactions energy: -217.242
where: short stacking energy: -83.340
Base-Backbone interact. energy: -0.476
local terms energy: -92.076690
where:
bonds (distance) C4'-P energy: -19.816
bonds (distance) P-C4' energy: -18.415
flat angles C4'-P-C4' energy: -20.096
flat angles P-C4'-P energy: -10.008
tors. eta vs tors. theta energy: -23.741
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 68
Temperature: 1.221429
Total energy: -299.648303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.648303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.763396 (E_RNA)
where:
Base-Base interactions energy: -217.876
where: short stacking energy: -78.834
Base-Backbone interact. energy: 0.090
local terms energy: -81.977351
where:
bonds (distance) C4'-P energy: -13.595
bonds (distance) P-C4' energy: -17.960
flat angles C4'-P-C4' energy: -19.224
flat angles P-C4'-P energy: -12.688
tors. eta vs tors. theta energy: -18.511
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 68
Temperature: 1.285714
Total energy: -296.028151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.028151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.100629 (E_RNA)
where:
Base-Base interactions energy: -201.163
where: short stacking energy: -76.568
Base-Backbone interact. energy: -1.130
local terms energy: -93.807185
where:
bonds (distance) C4'-P energy: -15.351
bonds (distance) P-C4' energy: -19.307
flat angles C4'-P-C4' energy: -19.785
flat angles P-C4'-P energy: -14.444
tors. eta vs tors. theta energy: -24.919
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -288.582166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.582166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.636941 (E_RNA)
where:
Base-Base interactions energy: -212.818
where: short stacking energy: -81.058
Base-Backbone interact. energy: -0.142
local terms energy: -75.676575
where:
bonds (distance) C4'-P energy: -9.421
bonds (distance) P-C4' energy: -17.796
flat angles C4'-P-C4' energy: -13.226
flat angles P-C4'-P energy: -11.617
tors. eta vs tors. theta energy: -23.617
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -347.654171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.654171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.675034 (E_RNA)
where:
Base-Base interactions energy: -247.540
where: short stacking energy: -103.608
Base-Backbone interact. energy: 0.258
local terms energy: -100.393602
where:
bonds (distance) C4'-P energy: -19.301
bonds (distance) P-C4' energy: -21.214
flat angles C4'-P-C4' energy: -19.867
flat angles P-C4'-P energy: -13.732
tors. eta vs tors. theta energy: -26.280
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 69
Temperature: 0.964286
Total energy: -347.879094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.879094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.951797 (E_RNA)
where:
Base-Base interactions energy: -255.239
where: short stacking energy: -95.344
Base-Backbone interact. energy: -0.361
local terms energy: -92.352020
where:
bonds (distance) C4'-P energy: -19.953
bonds (distance) P-C4' energy: -17.782
flat angles C4'-P-C4' energy: -20.907
flat angles P-C4'-P energy: -9.790
tors. eta vs tors. theta energy: -23.920
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 69
Temperature: 1.028571
Total energy: -316.823695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.823695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.917658 (E_RNA)
where:
Base-Base interactions energy: -226.139
where: short stacking energy: -86.174
Base-Backbone interact. energy: -0.900
local terms energy: -89.878280
where:
bonds (distance) C4'-P energy: -19.873
bonds (distance) P-C4' energy: -20.211
flat angles C4'-P-C4' energy: -22.725
flat angles P-C4'-P energy: -8.585
tors. eta vs tors. theta energy: -18.484
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: 3
=====================================
Write number: 69
Temperature: 1.092857
Total energy: -324.326269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.326269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.474991 (E_RNA)
where:
Base-Base interactions energy: -228.160
where: short stacking energy: -95.877
Base-Backbone interact. energy: -2.028
local terms energy: -94.286630
where:
bonds (distance) C4'-P energy: -15.059
bonds (distance) P-C4' energy: -16.408
flat angles C4'-P-C4' energy: -21.540
flat angles P-C4'-P energy: -15.271
tors. eta vs tors. theta energy: -26.008
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 69
Temperature: 1.157143
Total energy: -311.607813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.607813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.002163 (E_RNA)
where:
Base-Base interactions energy: -222.140
where: short stacking energy: -93.809
Base-Backbone interact. energy: -0.259
local terms energy: -89.603649
where:
bonds (distance) C4'-P energy: -19.770
bonds (distance) P-C4' energy: -12.507
flat angles C4'-P-C4' energy: -17.022
flat angles P-C4'-P energy: -15.386
tors. eta vs tors. theta energy: -24.919
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: 6, replica: 5
=====================================
Write number: 69
Temperature: 1.221429
Total energy: -300.796377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.796377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.922555 (E_RNA)
where:
Base-Base interactions energy: -216.113
where: short stacking energy: -80.171
Base-Backbone interact. energy: -0.836
local terms energy: -83.973797
where:
bonds (distance) C4'-P energy: -18.811
bonds (distance) P-C4' energy: -20.655
flat angles C4'-P-C4' energy: -14.764
flat angles P-C4'-P energy: -12.452
tors. eta vs tors. theta energy: -17.292
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: 2
=====================================
Write number: 69
Temperature: 1.285714
Total energy: -295.714034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.714034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.823108 (E_RNA)
where:
Base-Base interactions energy: -220.844
where: short stacking energy: -77.790
Base-Backbone interact. energy: 0.325
local terms energy: -75.303547
where:
bonds (distance) C4'-P energy: -13.464
bonds (distance) P-C4' energy: -16.502
flat angles C4'-P-C4' energy: -14.694
flat angles P-C4'-P energy: -14.144
tors. eta vs tors. theta energy: -16.500
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -282.109595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.109595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.160036 (E_RNA)
where:
Base-Base interactions energy: -189.402
where: short stacking energy: -67.515
Base-Backbone interact. energy: 1.947
local terms energy: -94.704919
where:
bonds (distance) C4'-P energy: -16.946
bonds (distance) P-C4' energy: -22.839
flat angles C4'-P-C4' energy: -20.378
flat angles P-C4'-P energy: -15.998
tors. eta vs tors. theta energy: -18.545
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -358.942183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.942183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.942183 (E_RNA)
where:
Base-Base interactions energy: -253.905
where: short stacking energy: -93.351
Base-Backbone interact. energy: 0.283
local terms energy: -105.320474
where:
bonds (distance) C4'-P energy: -20.561
bonds (distance) P-C4' energy: -21.257
flat angles C4'-P-C4' energy: -22.826
flat angles P-C4'-P energy: -15.305
tors. eta vs tors. theta energy: -25.371
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 70
Temperature: 0.964286
Total energy: -335.688302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.688302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.688302 (E_RNA)
where:
Base-Base interactions energy: -237.104
where: short stacking energy: -82.505
Base-Backbone interact. energy: -0.179
local terms energy: -98.405852
where:
bonds (distance) C4'-P energy: -19.745
bonds (distance) P-C4' energy: -22.204
flat angles C4'-P-C4' energy: -20.388
flat angles P-C4'-P energy: -14.018
tors. eta vs tors. theta energy: -22.051
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 70
Temperature: 1.028571
Total energy: -319.204148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.204148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.253254 (E_RNA)
where:
Base-Base interactions energy: -228.920
where: short stacking energy: -90.612
Base-Backbone interact. energy: -0.934
local terms energy: -89.400029
where:
bonds (distance) C4'-P energy: -17.610
bonds (distance) P-C4' energy: -16.291
flat angles C4'-P-C4' energy: -17.486
flat angles P-C4'-P energy: -16.036
tors. eta vs tors. theta energy: -21.978
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: 7
=====================================
Write number: 70
Temperature: 1.092857
Total energy: -326.403773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.403773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.510389 (E_RNA)
where:
Base-Base interactions energy: -230.602
where: short stacking energy: -89.687
Base-Backbone interact. energy: -0.501
local terms energy: -95.406511
where:
bonds (distance) C4'-P energy: -19.045
bonds (distance) P-C4' energy: -19.413
flat angles C4'-P-C4' energy: -18.431
flat angles P-C4'-P energy: -15.174
tors. eta vs tors. theta energy: -23.343
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: 70
Temperature: 1.157143
Total energy: -303.605391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.605391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.769720 (E_RNA)
where:
Base-Base interactions energy: -219.910
where: short stacking energy: -83.782
Base-Backbone interact. energy: 2.219
local terms energy: -86.078743
where:
bonds (distance) C4'-P energy: -16.781
bonds (distance) P-C4' energy: -19.042
flat angles C4'-P-C4' energy: -19.464
flat angles P-C4'-P energy: -12.775
tors. eta vs tors. theta energy: -18.016
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 70
Temperature: 1.221429
Total energy: -311.497593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.497593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.602728 (E_RNA)
where:
Base-Base interactions energy: -222.975
where: short stacking energy: -87.971
Base-Backbone interact. energy: 0.005
local terms energy: -88.633080
where:
bonds (distance) C4'-P energy: -17.196
bonds (distance) P-C4' energy: -15.018
flat angles C4'-P-C4' energy: -19.243
flat angles P-C4'-P energy: -16.152
tors. eta vs tors. theta energy: -21.024
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 70
Temperature: 1.285714
Total energy: -301.437927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.437927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.598706 (E_RNA)
where:
Base-Base interactions energy: -219.163
where: short stacking energy: -78.612
Base-Backbone interact. energy: -0.419
local terms energy: -82.017253
where:
bonds (distance) C4'-P energy: -18.655
bonds (distance) P-C4' energy: -15.297
flat angles C4'-P-C4' energy: -14.152
flat angles P-C4'-P energy: -13.309
tors. eta vs tors. theta energy: -20.603
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: 70
Temperature: 1.350000
Total energy: -281.473095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.473095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.676830 (E_RNA)
where:
Base-Base interactions energy: -201.300
where: short stacking energy: -80.578
Base-Backbone interact. energy: -1.168
local terms energy: -79.208401
where:
bonds (distance) C4'-P energy: -19.161
bonds (distance) P-C4' energy: -18.201
flat angles C4'-P-C4' energy: -16.473
flat angles P-C4'-P energy: -5.863
tors. eta vs tors. theta energy: -19.510
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -348.961883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.961883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.993242 (E_RNA)
where:
Base-Base interactions energy: -243.383
where: short stacking energy: -97.631
Base-Backbone interact. energy: 0.343
local terms energy: -105.952885
where:
bonds (distance) C4'-P energy: -21.256
bonds (distance) P-C4' energy: -19.681
flat angles C4'-P-C4' energy: -24.208
flat angles P-C4'-P energy: -12.958
tors. eta vs tors. theta energy: -27.850
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: 4
=====================================
Write number: 71
Temperature: 0.964286
Total energy: -342.875178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.875178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.879937 (E_RNA)
where:
Base-Base interactions energy: -245.626
where: short stacking energy: -92.516
Base-Backbone interact. energy: -0.315
local terms energy: -96.939003
where:
bonds (distance) C4'-P energy: -19.310
bonds (distance) P-C4' energy: -21.308
flat angles C4'-P-C4' energy: -19.575
flat angles P-C4'-P energy: -14.829
tors. eta vs tors. theta energy: -21.917
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 71
Temperature: 1.028571
Total energy: -325.535682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.535682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.560059 (E_RNA)
where:
Base-Base interactions energy: -232.635
where: short stacking energy: -92.246
Base-Backbone interact. energy: -0.235
local terms energy: -92.689297
where:
bonds (distance) C4'-P energy: -20.079
bonds (distance) P-C4' energy: -17.378
flat angles C4'-P-C4' energy: -19.930
flat angles P-C4'-P energy: -11.554
tors. eta vs tors. theta energy: -23.747
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: 5
=====================================
Write number: 71
Temperature: 1.092857
Total energy: -318.757628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.757628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.894481 (E_RNA)
where:
Base-Base interactions energy: -224.135
where: short stacking energy: -76.021
Base-Backbone interact. energy: -0.278
local terms energy: -94.481287
where:
bonds (distance) C4'-P energy: -18.835
bonds (distance) P-C4' energy: -19.482
flat angles C4'-P-C4' energy: -23.132
flat angles P-C4'-P energy: -13.019
tors. eta vs tors. theta energy: -20.013
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: 7
=====================================
Write number: 71
Temperature: 1.157143
Total energy: -306.020489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.020489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.115018 (E_RNA)
where:
Base-Base interactions energy: -216.911
where: short stacking energy: -87.964
Base-Backbone interact. energy: -0.305
local terms energy: -88.899344
where:
bonds (distance) C4'-P energy: -18.437
bonds (distance) P-C4' energy: -16.937
flat angles C4'-P-C4' energy: -16.044
flat angles P-C4'-P energy: -17.785
tors. eta vs tors. theta energy: -19.696
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: 71
Temperature: 1.221429
Total energy: -312.354857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.354857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.383708 (E_RNA)
where:
Base-Base interactions energy: -221.143
where: short stacking energy: -87.460
Base-Backbone interact. energy: -1.530
local terms energy: -89.710692
where:
bonds (distance) C4'-P energy: -15.691
bonds (distance) P-C4' energy: -17.420
flat angles C4'-P-C4' energy: -20.504
flat angles P-C4'-P energy: -12.752
tors. eta vs tors. theta energy: -23.343
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: 6
=====================================
Write number: 71
Temperature: 1.285714
Total energy: -297.442653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.442653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.546792 (E_RNA)
where:
Base-Base interactions energy: -213.072
where: short stacking energy: -78.530
Base-Backbone interact. energy: -1.551
local terms energy: -82.923354
where:
bonds (distance) C4'-P energy: -16.892
bonds (distance) P-C4' energy: -20.428
flat angles C4'-P-C4' energy: -11.340
flat angles P-C4'-P energy: -10.846
tors. eta vs tors. theta energy: -23.417
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -283.509362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.509362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.714747 (E_RNA)
where:
Base-Base interactions energy: -213.240
where: short stacking energy: -74.284
Base-Backbone interact. energy: -1.445
local terms energy: -69.029359
where:
bonds (distance) C4'-P energy: -15.320
bonds (distance) P-C4' energy: -7.456
flat angles C4'-P-C4' energy: -16.969
flat angles P-C4'-P energy: -10.330
tors. eta vs tors. theta energy: -18.955
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -348.141924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.141924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.185245 (E_RNA)
where:
Base-Base interactions energy: -246.771
where: short stacking energy: -97.772
Base-Backbone interact. energy: 0.400
local terms energy: -101.814124
where:
bonds (distance) C4'-P energy: -17.441
bonds (distance) P-C4' energy: -18.742
flat angles C4'-P-C4' energy: -22.902
flat angles P-C4'-P energy: -15.773
tors. eta vs tors. theta energy: -26.957
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: 4
=====================================
Write number: 72
Temperature: 0.964286
Total energy: -341.311648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.311648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.422325 (E_RNA)
where:
Base-Base interactions energy: -251.362
where: short stacking energy: -94.759
Base-Backbone interact. energy: 2.643
local terms energy: -92.702662
where:
bonds (distance) C4'-P energy: -15.471
bonds (distance) P-C4' energy: -21.525
flat angles C4'-P-C4' energy: -20.254
flat angles P-C4'-P energy: -12.863
tors. eta vs tors. theta energy: -22.590
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: 5
=====================================
Write number: 72
Temperature: 1.028571
Total energy: -328.884878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.884878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.987157 (E_RNA)
where:
Base-Base interactions energy: -227.724
where: short stacking energy: -91.099
Base-Backbone interact. energy: -0.514
local terms energy: -100.748349
where:
bonds (distance) C4'-P energy: -20.723
bonds (distance) P-C4' energy: -18.900
flat angles C4'-P-C4' energy: -20.029
flat angles P-C4'-P energy: -13.678
tors. eta vs tors. theta energy: -27.419
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: 72
Temperature: 1.092857
Total energy: -317.030651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.030651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.183516 (E_RNA)
where:
Base-Base interactions energy: -229.047
where: short stacking energy: -93.855
Base-Backbone interact. energy: -0.846
local terms energy: -87.290502
where:
bonds (distance) C4'-P energy: -16.077
bonds (distance) P-C4' energy: -13.153
flat angles C4'-P-C4' energy: -19.652
flat angles P-C4'-P energy: -16.526
tors. eta vs tors. theta energy: -21.882
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 72
Temperature: 1.157143
Total energy: -309.318126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.318126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.404986 (E_RNA)
where:
Base-Base interactions energy: -217.470
where: short stacking energy: -91.332
Base-Backbone interact. energy: -0.714
local terms energy: -91.221218
where:
bonds (distance) C4'-P energy: -16.379
bonds (distance) P-C4' energy: -23.468
flat angles C4'-P-C4' energy: -19.355
flat angles P-C4'-P energy: -10.788
tors. eta vs tors. theta energy: -21.232
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: 2
=====================================
Write number: 72
Temperature: 1.221429
Total energy: -298.618331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.618331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.819379 (E_RNA)
where:
Base-Base interactions energy: -217.683
where: short stacking energy: -86.145
Base-Backbone interact. energy: -0.230
local terms energy: -80.906243
where:
bonds (distance) C4'-P energy: -5.892
bonds (distance) P-C4' energy: -16.814
flat angles C4'-P-C4' energy: -22.251
flat angles P-C4'-P energy: -14.090
tors. eta vs tors. theta energy: -21.860
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 72
Temperature: 1.285714
Total energy: -304.965641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.965641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.094617 (E_RNA)
where:
Base-Base interactions energy: -215.400
where: short stacking energy: -86.572
Base-Backbone interact. energy: -1.314
local terms energy: -88.379947
where:
bonds (distance) C4'-P energy: -14.077
bonds (distance) P-C4' energy: -21.092
flat angles C4'-P-C4' energy: -18.028
flat angles P-C4'-P energy: -13.774
tors. eta vs tors. theta energy: -21.409
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -264.385364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.385364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.583070 (E_RNA)
where:
Base-Base interactions energy: -187.783
where: short stacking energy: -71.476
Base-Backbone interact. energy: -0.178
local terms energy: -76.622222
where:
bonds (distance) C4'-P energy: -14.927
bonds (distance) P-C4' energy: -16.289
flat angles C4'-P-C4' energy: -11.738
flat angles P-C4'-P energy: -14.643
tors. eta vs tors. theta energy: -19.025
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -352.212688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.212688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.214689 (E_RNA)
where:
Base-Base interactions energy: -254.053
where: short stacking energy: -97.412
Base-Backbone interact. energy: 0.224
local terms energy: -98.385676
where:
bonds (distance) C4'-P energy: -16.335
bonds (distance) P-C4' energy: -19.640
flat angles C4'-P-C4' energy: -23.660
flat angles P-C4'-P energy: -14.106
tors. eta vs tors. theta energy: -24.644
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: 73
Temperature: 0.964286
Total energy: -333.192256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.192256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.302113 (E_RNA)
where:
Base-Base interactions energy: -237.587
where: short stacking energy: -95.940
Base-Backbone interact. energy: -0.816
local terms energy: -94.898909
where:
bonds (distance) C4'-P energy: -16.197
bonds (distance) P-C4' energy: -21.347
flat angles C4'-P-C4' energy: -17.767
flat angles P-C4'-P energy: -16.781
tors. eta vs tors. theta energy: -22.807
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 73
Temperature: 1.028571
Total energy: -338.518964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.518964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.544942 (E_RNA)
where:
Base-Base interactions energy: -239.838
where: short stacking energy: -92.295
Base-Backbone interact. energy: -0.497
local terms energy: -98.209383
where:
bonds (distance) C4'-P energy: -18.723
bonds (distance) P-C4' energy: -19.247
flat angles C4'-P-C4' energy: -23.513
flat angles P-C4'-P energy: -13.950
tors. eta vs tors. theta energy: -22.777
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: 73
Temperature: 1.092857
Total energy: -313.953862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.953862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.268202 (E_RNA)
where:
Base-Base interactions energy: -224.691
where: short stacking energy: -87.117
Base-Backbone interact. energy: -0.383
local terms energy: -89.193779
where:
bonds (distance) C4'-P energy: -17.434
bonds (distance) P-C4' energy: -19.283
flat angles C4'-P-C4' energy: -18.457
flat angles P-C4'-P energy: -11.274
tors. eta vs tors. theta energy: -22.745
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 73
Temperature: 1.157143
Total energy: -303.554295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.554295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.683234 (E_RNA)
where:
Base-Base interactions energy: -218.311
where: short stacking energy: -79.178
Base-Backbone interact. energy: -0.527
local terms energy: -84.845126
where:
bonds (distance) C4'-P energy: -15.194
bonds (distance) P-C4' energy: -17.206
flat angles C4'-P-C4' energy: -16.572
flat angles P-C4'-P energy: -15.015
tors. eta vs tors. theta energy: -20.858
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: 6, replica: 6
=====================================
Write number: 73
Temperature: 1.221429
Total energy: -297.773055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.773055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.940628 (E_RNA)
where:
Base-Base interactions energy: -211.735
where: short stacking energy: -87.025
Base-Backbone interact. energy: -0.276
local terms energy: -85.929293
where:
bonds (distance) C4'-P energy: -20.168
bonds (distance) P-C4' energy: -17.789
flat angles C4'-P-C4' energy: -17.027
flat angles P-C4'-P energy: -12.376
tors. eta vs tors. theta energy: -18.570
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 73
Temperature: 1.285714
Total energy: -288.357351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.357351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.400189 (E_RNA)
where:
Base-Base interactions energy: -206.489
where: short stacking energy: -69.516
Base-Backbone interact. energy: -1.126
local terms energy: -80.785649
where:
bonds (distance) C4'-P energy: -11.180
bonds (distance) P-C4' energy: -17.001
flat angles C4'-P-C4' energy: -18.210
flat angles P-C4'-P energy: -15.493
tors. eta vs tors. theta energy: -18.902
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: 8
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -281.779475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.779475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.161279 (E_RNA)
where:
Base-Base interactions energy: -198.393
where: short stacking energy: -69.713
Base-Backbone interact. energy: -0.400
local terms energy: -83.367774
where:
bonds (distance) C4'-P energy: -21.329
bonds (distance) P-C4' energy: -18.125
flat angles C4'-P-C4' energy: -14.994
flat angles P-C4'-P energy: -9.540
tors. eta vs tors. theta energy: -19.379
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -350.052367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.052367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.093694 (E_RNA)
where:
Base-Base interactions energy: -251.329
where: short stacking energy: -100.226
Base-Backbone interact. energy: 0.100
local terms energy: -98.864446
where:
bonds (distance) C4'-P energy: -17.903
bonds (distance) P-C4' energy: -19.781
flat angles C4'-P-C4' energy: -23.514
flat angles P-C4'-P energy: -13.295
tors. eta vs tors. theta energy: -24.371
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: 74
Temperature: 0.964286
Total energy: -327.236256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.236256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.294913 (E_RNA)
where:
Base-Base interactions energy: -238.668
where: short stacking energy: -90.828
Base-Backbone interact. energy: 0.436
local terms energy: -89.062973
where:
bonds (distance) C4'-P energy: -11.082
bonds (distance) P-C4' energy: -20.939
flat angles C4'-P-C4' energy: -18.909
flat angles P-C4'-P energy: -16.438
tors. eta vs tors. theta energy: -21.694
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 74
Temperature: 1.028571
Total energy: -337.124406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.124406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.270548 (E_RNA)
where:
Base-Base interactions energy: -243.773
where: short stacking energy: -99.564
Base-Backbone interact. energy: 0.071
local terms energy: -93.569346
where:
bonds (distance) C4'-P energy: -15.361
bonds (distance) P-C4' energy: -19.690
flat angles C4'-P-C4' energy: -20.444
flat angles P-C4'-P energy: -15.061
tors. eta vs tors. theta energy: -23.014
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: 74
Temperature: 1.092857
Total energy: -328.074565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.074565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.117104 (E_RNA)
where:
Base-Base interactions energy: -229.741
where: short stacking energy: -92.421
Base-Backbone interact. energy: -0.627
local terms energy: -97.749414
where:
bonds (distance) C4'-P energy: -21.053
bonds (distance) P-C4' energy: -16.504
flat angles C4'-P-C4' energy: -19.689
flat angles P-C4'-P energy: -13.668
tors. eta vs tors. theta energy: -26.836
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: 6
=====================================
Write number: 74
Temperature: 1.157143
Total energy: -319.768656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.768656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.892253 (E_RNA)
where:
Base-Base interactions energy: -222.649
where: short stacking energy: -89.602
Base-Backbone interact. energy: -0.501
local terms energy: -96.742251
where:
bonds (distance) C4'-P energy: -18.892
bonds (distance) P-C4' energy: -19.083
flat angles C4'-P-C4' energy: -23.002
flat angles P-C4'-P energy: -9.671
tors. eta vs tors. theta energy: -26.095
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: 7
=====================================
Write number: 74
Temperature: 1.221429
Total energy: -316.667705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.667705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.684819 (E_RNA)
where:
Base-Base interactions energy: -227.890
where: short stacking energy: -89.599
Base-Backbone interact. energy: -0.458
local terms energy: -88.336557
where:
bonds (distance) C4'-P energy: -20.692
bonds (distance) P-C4' energy: -15.125
flat angles C4'-P-C4' energy: -17.761
flat angles P-C4'-P energy: -11.695
tors. eta vs tors. theta energy: -23.064
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 74
Temperature: 1.285714
Total energy: -283.351060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.351060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.060918 (E_RNA)
where:
Base-Base interactions energy: -197.034
where: short stacking energy: -70.351
Base-Backbone interact. energy: -0.851
local terms energy: -86.175941
where:
bonds (distance) C4'-P energy: -16.498
bonds (distance) P-C4' energy: -17.535
flat angles C4'-P-C4' energy: -20.133
flat angles P-C4'-P energy: -11.702
tors. eta vs tors. theta energy: -20.308
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -284.454806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.454806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.521979 (E_RNA)
where:
Base-Base interactions energy: -198.989
where: short stacking energy: -75.578
Base-Backbone interact. energy: -0.725
local terms energy: -84.808049
where:
bonds (distance) C4'-P energy: -13.283
bonds (distance) P-C4' energy: -13.703
flat angles C4'-P-C4' energy: -23.717
flat angles P-C4'-P energy: -15.465
tors. eta vs tors. theta energy: -18.640
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -343.089790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.089790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.097950 (E_RNA)
where:
Base-Base interactions energy: -242.016
where: short stacking energy: -91.961
Base-Backbone interact. energy: 3.213
local terms energy: -104.295771
where:
bonds (distance) C4'-P energy: -16.476
bonds (distance) P-C4' energy: -22.422
flat angles C4'-P-C4' energy: -23.902
flat angles P-C4'-P energy: -13.132
tors. eta vs tors. theta energy: -28.364
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 75
Temperature: 0.964286
Total energy: -341.557622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.557622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.911210 (E_RNA)
where:
Base-Base interactions energy: -249.775
where: short stacking energy: -96.523
Base-Backbone interact. energy: -0.331
local terms energy: -91.805998
where:
bonds (distance) C4'-P energy: -18.722
bonds (distance) P-C4' energy: -17.033
flat angles C4'-P-C4' energy: -21.586
flat angles P-C4'-P energy: -11.946
tors. eta vs tors. theta energy: -22.519
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 75
Temperature: 1.028571
Total energy: -321.119118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.119118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.184383 (E_RNA)
where:
Base-Base interactions energy: -223.978
where: short stacking energy: -85.108
Base-Backbone interact. energy: -1.198
local terms energy: -96.008129
where:
bonds (distance) C4'-P energy: -19.517
bonds (distance) P-C4' energy: -23.197
flat angles C4'-P-C4' energy: -17.617
flat angles P-C4'-P energy: -13.770
tors. eta vs tors. theta energy: -21.907
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 75
Temperature: 1.092857
Total energy: -329.576064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.576064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.642135 (E_RNA)
where:
Base-Base interactions energy: -234.222
where: short stacking energy: -93.467
Base-Backbone interact. energy: -0.489
local terms energy: -94.930980
where:
bonds (distance) C4'-P energy: -14.271
bonds (distance) P-C4' energy: -19.611
flat angles C4'-P-C4' energy: -21.305
flat angles P-C4'-P energy: -15.693
tors. eta vs tors. theta energy: -24.051
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: 6
=====================================
Write number: 75
Temperature: 1.157143
Total energy: -321.537259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.537259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.635118 (E_RNA)
where:
Base-Base interactions energy: -231.934
where: short stacking energy: -92.233
Base-Backbone interact. energy: -0.941
local terms energy: -88.760647
where:
bonds (distance) C4'-P energy: -17.402
bonds (distance) P-C4' energy: -14.576
flat angles C4'-P-C4' energy: -20.701
flat angles P-C4'-P energy: -9.941
tors. eta vs tors. theta energy: -26.141
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 75
Temperature: 1.221429
Total energy: -290.662873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.662873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.863141 (E_RNA)
where:
Base-Base interactions energy: -204.409
where: short stacking energy: -86.657
Base-Backbone interact. energy: -0.224
local terms energy: -86.229204
where:
bonds (distance) C4'-P energy: -16.780
bonds (distance) P-C4' energy: -17.645
flat angles C4'-P-C4' energy: -16.985
flat angles P-C4'-P energy: -14.851
tors. eta vs tors. theta energy: -19.968
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 75
Temperature: 1.285714
Total energy: -292.152245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.152245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.393519 (E_RNA)
where:
Base-Base interactions energy: -206.757
where: short stacking energy: -79.468
Base-Backbone interact. energy: -0.621
local terms energy: -85.015275
where:
bonds (distance) C4'-P energy: -17.286
bonds (distance) P-C4' energy: -18.523
flat angles C4'-P-C4' energy: -17.765
flat angles P-C4'-P energy: -13.266
tors. eta vs tors. theta energy: -18.175
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -281.586716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.586716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.739888 (E_RNA)
where:
Base-Base interactions energy: -198.646
where: short stacking energy: -66.078
Base-Backbone interact. energy: -0.447
local terms energy: -82.647454
where:
bonds (distance) C4'-P energy: -14.593
bonds (distance) P-C4' energy: -19.883
flat angles C4'-P-C4' energy: -20.311
flat angles P-C4'-P energy: -13.209
tors. eta vs tors. theta energy: -14.652
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -353.165396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.165396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.183990 (E_RNA)
where:
Base-Base interactions energy: -256.922
where: short stacking energy: -100.701
Base-Backbone interact. energy: -0.264
local terms energy: -95.998425
where:
bonds (distance) C4'-P energy: -17.008
bonds (distance) P-C4' energy: -22.793
flat angles C4'-P-C4' energy: -20.761
flat angles P-C4'-P energy: -12.195
tors. eta vs tors. theta energy: -23.242
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: 76
Temperature: 0.964286
Total energy: -345.234684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.234684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.276141 (E_RNA)
where:
Base-Base interactions energy: -254.618
where: short stacking energy: -101.823
Base-Backbone interact. energy: -0.494
local terms energy: -90.164635
where:
bonds (distance) C4'-P energy: -15.319
bonds (distance) P-C4' energy: -17.920
flat angles C4'-P-C4' energy: -17.589
flat angles P-C4'-P energy: -13.606
tors. eta vs tors. theta energy: -25.730
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: 4
=====================================
Write number: 76
Temperature: 1.028571
Total energy: -333.227794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.227794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.269844 (E_RNA)
where:
Base-Base interactions energy: -236.550
where: short stacking energy: -99.011
Base-Backbone interact. energy: -0.685
local terms energy: -96.034116
where:
bonds (distance) C4'-P energy: -19.795
bonds (distance) P-C4' energy: -14.546
flat angles C4'-P-C4' energy: -20.442
flat angles P-C4'-P energy: -15.632
tors. eta vs tors. theta energy: -25.620
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 76
Temperature: 1.092857
Total energy: -330.191876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.191876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.372266 (E_RNA)
where:
Base-Base interactions energy: -232.118
where: short stacking energy: -98.587
Base-Backbone interact. energy: -0.465
local terms energy: -97.789368
where:
bonds (distance) C4'-P energy: -18.671
bonds (distance) P-C4' energy: -18.121
flat angles C4'-P-C4' energy: -20.332
flat angles P-C4'-P energy: -15.786
tors. eta vs tors. theta energy: -24.879
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 76
Temperature: 1.157143
Total energy: -304.901666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.901666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.035089 (E_RNA)
where:
Base-Base interactions energy: -225.155
where: short stacking energy: -80.274
Base-Backbone interact. energy: -0.646
local terms energy: -79.233903
where:
bonds (distance) C4'-P energy: -13.650
bonds (distance) P-C4' energy: -22.029
flat angles C4'-P-C4' energy: -16.873
flat angles P-C4'-P energy: -9.363
tors. eta vs tors. theta energy: -17.319
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: 76
Temperature: 1.221429
Total energy: -290.673263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.673263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.857581 (E_RNA)
where:
Base-Base interactions energy: -206.659
where: short stacking energy: -80.700
Base-Backbone interact. energy: -0.269
local terms energy: -83.929939
where:
bonds (distance) C4'-P energy: -16.444
bonds (distance) P-C4' energy: -14.757
flat angles C4'-P-C4' energy: -17.408
flat angles P-C4'-P energy: -13.934
tors. eta vs tors. theta energy: -21.387
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: 7
=====================================
Write number: 76
Temperature: 1.285714
Total energy: -293.991451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.991451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.018071 (E_RNA)
where:
Base-Base interactions energy: -218.533
where: short stacking energy: -80.232
Base-Backbone interact. energy: 1.420
local terms energy: -76.904934
where:
bonds (distance) C4'-P energy: -16.647
bonds (distance) P-C4' energy: -15.963
flat angles C4'-P-C4' energy: -13.874
flat angles P-C4'-P energy: -13.641
tors. eta vs tors. theta energy: -16.780
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -281.231591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.231591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.405881 (E_RNA)
where:
Base-Base interactions energy: -192.490
where: short stacking energy: -81.388
Base-Backbone interact. energy: -0.402
local terms energy: -88.514110
where:
bonds (distance) C4'-P energy: -11.539
bonds (distance) P-C4' energy: -21.302
flat angles C4'-P-C4' energy: -20.285
flat angles P-C4'-P energy: -15.015
tors. eta vs tors. theta energy: -20.373
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: 1, replica: 1
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -356.912058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.912058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.953735 (E_RNA)
where:
Base-Base interactions energy: -254.671
where: short stacking energy: -96.801
Base-Backbone interact. energy: 0.052
local terms energy: -102.334114
where:
bonds (distance) C4'-P energy: -21.621
bonds (distance) P-C4' energy: -18.334
flat angles C4'-P-C4' energy: -21.343
flat angles P-C4'-P energy: -17.232
tors. eta vs tors. theta energy: -23.803
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: 77
Temperature: 0.964286
Total energy: -337.368185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.368185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.534372 (E_RNA)
where:
Base-Base interactions energy: -239.946
where: short stacking energy: -96.234
Base-Backbone interact. energy: 0.094
local terms energy: -97.682948
where:
bonds (distance) C4'-P energy: -22.642
bonds (distance) P-C4' energy: -19.236
flat angles C4'-P-C4' energy: -19.958
flat angles P-C4'-P energy: -13.081
tors. eta vs tors. theta energy: -22.766
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 77
Temperature: 1.028571
Total energy: -334.201128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.201128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.387092 (E_RNA)
where:
Base-Base interactions energy: -239.514
where: short stacking energy: -98.592
Base-Backbone interact. energy: -1.265
local terms energy: -93.607690
where:
bonds (distance) C4'-P energy: -16.106
bonds (distance) P-C4' energy: -16.994
flat angles C4'-P-C4' energy: -20.973
flat angles P-C4'-P energy: -14.602
tors. eta vs tors. theta energy: -24.933
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: 6
=====================================
Write number: 77
Temperature: 1.092857
Total energy: -319.384457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.384457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.406937 (E_RNA)
where:
Base-Base interactions energy: -228.301
where: short stacking energy: -94.428
Base-Backbone interact. energy: -0.452
local terms energy: -90.653132
where:
bonds (distance) C4'-P energy: -18.458
bonds (distance) P-C4' energy: -21.452
flat angles C4'-P-C4' energy: -16.161
flat angles P-C4'-P energy: -12.513
tors. eta vs tors. theta energy: -22.070
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: 5
=====================================
Write number: 77
Temperature: 1.157143
Total energy: -324.621824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.621824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.725376 (E_RNA)
where:
Base-Base interactions energy: -227.479
where: short stacking energy: -96.570
Base-Backbone interact. energy: -1.278
local terms energy: -95.968188
where:
bonds (distance) C4'-P energy: -16.283
bonds (distance) P-C4' energy: -21.679
flat angles C4'-P-C4' energy: -20.075
flat angles P-C4'-P energy: -14.120
tors. eta vs tors. theta energy: -23.810
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: 77
Temperature: 1.221429
Total energy: -298.134439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.134439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.285592 (E_RNA)
where:
Base-Base interactions energy: -203.318
where: short stacking energy: -81.111
Base-Backbone interact. energy: -0.151
local terms energy: -94.816477
where:
bonds (distance) C4'-P energy: -17.623
bonds (distance) P-C4' energy: -22.066
flat angles C4'-P-C4' energy: -19.577
flat angles P-C4'-P energy: -16.206
tors. eta vs tors. theta energy: -19.344
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: 8
=====================================
Write number: 77
Temperature: 1.285714
Total energy: -295.684814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.684814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.929767 (E_RNA)
where:
Base-Base interactions energy: -206.649
where: short stacking energy: -73.804
Base-Backbone interact. energy: -0.854
local terms energy: -88.427450
where:
bonds (distance) C4'-P energy: -19.665
bonds (distance) P-C4' energy: -16.921
flat angles C4'-P-C4' energy: -19.012
flat angles P-C4'-P energy: -13.503
tors. eta vs tors. theta energy: -19.326
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: 2
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -308.178263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.178263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.187869 (E_RNA)
where:
Base-Base interactions energy: -227.242
where: short stacking energy: -81.883
Base-Backbone interact. energy: -0.658
local terms energy: -80.287578
where:
bonds (distance) C4'-P energy: -13.663
bonds (distance) P-C4' energy: -21.449
flat angles C4'-P-C4' energy: -16.859
flat angles P-C4'-P energy: -9.981
tors. eta vs tors. theta energy: -18.336
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: 1
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -353.014466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.014466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.084299 (E_RNA)
where:
Base-Base interactions energy: -257.702
where: short stacking energy: -99.099
Base-Backbone interact. energy: 1.703
local terms energy: -97.085469
where:
bonds (distance) C4'-P energy: -16.733
bonds (distance) P-C4' energy: -16.668
flat angles C4'-P-C4' energy: -21.565
flat angles P-C4'-P energy: -16.860
tors. eta vs tors. theta energy: -25.260
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 78
Temperature: 0.964286
Total energy: -327.907881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.907881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.996203 (E_RNA)
where:
Base-Base interactions energy: -236.346
where: short stacking energy: -103.244
Base-Backbone interact. energy: -0.580
local terms energy: -91.069983
where:
bonds (distance) C4'-P energy: -12.504
bonds (distance) P-C4' energy: -21.784
flat angles C4'-P-C4' energy: -18.539
flat angles P-C4'-P energy: -13.369
tors. eta vs tors. theta energy: -24.874
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: 4
=====================================
Write number: 78
Temperature: 1.028571
Total energy: -324.936610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.936610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.979390 (E_RNA)
where:
Base-Base interactions energy: -231.320
where: short stacking energy: -84.629
Base-Backbone interact. energy: -0.295
local terms energy: -93.364509
where:
bonds (distance) C4'-P energy: -20.925
bonds (distance) P-C4' energy: -20.099
flat angles C4'-P-C4' energy: -18.094
flat angles P-C4'-P energy: -12.140
tors. eta vs tors. theta energy: -22.107
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 78
Temperature: 1.092857
Total energy: -314.534441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.534441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.604060 (E_RNA)
where:
Base-Base interactions energy: -233.664
where: short stacking energy: -84.019
Base-Backbone interact. energy: -0.417
local terms energy: -80.523218
where:
bonds (distance) C4'-P energy: -11.878
bonds (distance) P-C4' energy: -20.250
flat angles C4'-P-C4' energy: -19.823
flat angles P-C4'-P energy: -11.656
tors. eta vs tors. theta energy: -16.917
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 78
Temperature: 1.157143
Total energy: -306.327739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.327739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.362859 (E_RNA)
where:
Base-Base interactions energy: -219.166
where: short stacking energy: -80.448
Base-Backbone interact. energy: -2.008
local terms energy: -85.188882
where:
bonds (distance) C4'-P energy: -19.964
bonds (distance) P-C4' energy: -12.523
flat angles C4'-P-C4' energy: -20.856
flat angles P-C4'-P energy: -14.920
tors. eta vs tors. theta energy: -16.927
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: 5
=====================================
Write number: 78
Temperature: 1.221429
Total energy: -307.059543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.059543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.097330 (E_RNA)
where:
Base-Base interactions energy: -217.118
where: short stacking energy: -86.267
Base-Backbone interact. energy: -0.669
local terms energy: -89.310248
where:
bonds (distance) C4'-P energy: -14.385
bonds (distance) P-C4' energy: -19.645
flat angles C4'-P-C4' energy: -16.723
flat angles P-C4'-P energy: -11.345
tors. eta vs tors. theta energy: -27.213
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: 8
=====================================
Write number: 78
Temperature: 1.285714
Total energy: -289.619484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.619484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.419320 (E_RNA)
where:
Base-Base interactions energy: -212.245
where: short stacking energy: -77.327
Base-Backbone interact. energy: 1.264
local terms energy: -79.438237
where:
bonds (distance) C4'-P energy: -14.732
bonds (distance) P-C4' energy: -17.158
flat angles C4'-P-C4' energy: -17.020
flat angles P-C4'-P energy: -9.190
tors. eta vs tors. theta energy: -21.340
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -261.891197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.891197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.040950 (E_RNA)
where:
Base-Base interactions energy: -186.366
where: short stacking energy: -68.340
Base-Backbone interact. energy: -0.572
local terms energy: -75.103449
where:
bonds (distance) C4'-P energy: -17.711
bonds (distance) P-C4' energy: -13.550
flat angles C4'-P-C4' energy: -18.080
flat angles P-C4'-P energy: -10.549
tors. eta vs tors. theta energy: -15.214
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -346.970610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.970610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.970610 (E_RNA)
where:
Base-Base interactions energy: -246.416
where: short stacking energy: -101.454
Base-Backbone interact. energy: 1.070
local terms energy: -101.624576
where:
bonds (distance) C4'-P energy: -18.304
bonds (distance) P-C4' energy: -20.167
flat angles C4'-P-C4' energy: -21.098
flat angles P-C4'-P energy: -16.420
tors. eta vs tors. theta energy: -25.635
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 79
Temperature: 0.964286
Total energy: -331.821922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.821922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.948729 (E_RNA)
where:
Base-Base interactions energy: -241.576
where: short stacking energy: -91.430
Base-Backbone interact. energy: -0.647
local terms energy: -89.725137
where:
bonds (distance) C4'-P energy: -15.426
bonds (distance) P-C4' energy: -20.182
flat angles C4'-P-C4' energy: -16.211
flat angles P-C4'-P energy: -14.395
tors. eta vs tors. theta energy: -23.511
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 79
Temperature: 1.028571
Total energy: -332.401748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.401748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.529807 (E_RNA)
where:
Base-Base interactions energy: -242.064
where: short stacking energy: -91.082
Base-Backbone interact. energy: -0.417
local terms energy: -90.049526
where:
bonds (distance) C4'-P energy: -12.689
bonds (distance) P-C4' energy: -24.682
flat angles C4'-P-C4' energy: -17.106
flat angles P-C4'-P energy: -15.083
tors. eta vs tors. theta energy: -20.490
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: 6
=====================================
Write number: 79
Temperature: 1.092857
Total energy: -322.470570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.470570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.603671 (E_RNA)
where:
Base-Base interactions energy: -228.305
where: short stacking energy: -96.313
Base-Backbone interact. energy: -0.975
local terms energy: -93.323173
where:
bonds (distance) C4'-P energy: -15.298
bonds (distance) P-C4' energy: -18.131
flat angles C4'-P-C4' energy: -19.849
flat angles P-C4'-P energy: -15.558
tors. eta vs tors. theta energy: -24.487
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: 7
=====================================
Write number: 79
Temperature: 1.157143
Total energy: -312.104618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.104618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.147316 (E_RNA)
where:
Base-Base interactions energy: -228.455
where: short stacking energy: -90.939
Base-Backbone interact. energy: 0.233
local terms energy: -83.924554
where:
bonds (distance) C4'-P energy: -11.792
bonds (distance) P-C4' energy: -21.803
flat angles C4'-P-C4' energy: -18.824
flat angles P-C4'-P energy: -7.262
tors. eta vs tors. theta energy: -24.243
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: 8
=====================================
Write number: 79
Temperature: 1.221429
Total energy: -302.455823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.455823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.481532 (E_RNA)
where:
Base-Base interactions energy: -223.609
where: short stacking energy: -72.362
Base-Backbone interact. energy: -0.288
local terms energy: -78.584689
where:
bonds (distance) C4'-P energy: -18.383
bonds (distance) P-C4' energy: -20.507
flat angles C4'-P-C4' energy: -7.861
flat angles P-C4'-P energy: -15.545
tors. eta vs tors. theta energy: -16.289
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: 5
=====================================
Write number: 79
Temperature: 1.285714
Total energy: -285.771754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.771754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.015645 (E_RNA)
where:
Base-Base interactions energy: -200.018
where: short stacking energy: -77.893
Base-Backbone interact. energy: -0.131
local terms energy: -85.866196
where:
bonds (distance) C4'-P energy: -13.145
bonds (distance) P-C4' energy: -21.380
flat angles C4'-P-C4' energy: -16.954
flat angles P-C4'-P energy: -15.168
tors. eta vs tors. theta energy: -19.219
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: 2
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -277.284214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.284214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.351961 (E_RNA)
where:
Base-Base interactions energy: -201.634
where: short stacking energy: -78.482
Base-Backbone interact. energy: 0.780
local terms energy: -76.497498
where:
bonds (distance) C4'-P energy: -16.094
bonds (distance) P-C4' energy: -16.283
flat angles C4'-P-C4' energy: -14.639
flat angles P-C4'-P energy: -12.021
tors. eta vs tors. theta energy: -17.461
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -350.866110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.866110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.875738 (E_RNA)
where:
Base-Base interactions energy: -251.130
where: short stacking energy: -101.276
Base-Backbone interact. energy: -0.159
local terms energy: -99.586991
where:
bonds (distance) C4'-P energy: -19.717
bonds (distance) P-C4' energy: -15.744
flat angles C4'-P-C4' energy: -20.791
flat angles P-C4'-P energy: -17.027
tors. eta vs tors. theta energy: -26.308
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: 4
=====================================
Write number: 80
Temperature: 0.964286
Total energy: -343.124432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.124432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.411311 (E_RNA)
where:
Base-Base interactions energy: -240.851
where: short stacking energy: -93.407
Base-Backbone interact. energy: -1.101
local terms energy: -101.460024
where:
bonds (distance) C4'-P energy: -15.443
bonds (distance) P-C4' energy: -19.345
flat angles C4'-P-C4' energy: -23.427
flat angles P-C4'-P energy: -18.684
tors. eta vs tors. theta energy: -24.562
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 80
Temperature: 1.028571
Total energy: -337.864901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.864901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.889254 (E_RNA)
where:
Base-Base interactions energy: -244.303
where: short stacking energy: -98.047
Base-Backbone interact. energy: -0.467
local terms energy: -93.119474
where:
bonds (distance) C4'-P energy: -20.779
bonds (distance) P-C4' energy: -16.842
flat angles C4'-P-C4' energy: -19.666
flat angles P-C4'-P energy: -9.887
tors. eta vs tors. theta energy: -25.946
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: 80
Temperature: 1.092857
Total energy: -322.729346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.729346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.744739 (E_RNA)
where:
Base-Base interactions energy: -232.663
where: short stacking energy: -88.922
Base-Backbone interact. energy: 0.156
local terms energy: -90.237311
where:
bonds (distance) C4'-P energy: -13.515
bonds (distance) P-C4' energy: -14.851
flat angles C4'-P-C4' energy: -19.921
flat angles P-C4'-P energy: -16.278
tors. eta vs tors. theta energy: -25.672
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 80
Temperature: 1.157143
Total energy: -299.628099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.628099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.857147 (E_RNA)
where:
Base-Base interactions energy: -220.445
where: short stacking energy: -82.629
Base-Backbone interact. energy: -0.210
local terms energy: -79.201525
where:
bonds (distance) C4'-P energy: -17.676
bonds (distance) P-C4' energy: -13.925
flat angles C4'-P-C4' energy: -18.388
flat angles P-C4'-P energy: -8.917
tors. eta vs tors. theta energy: -20.297
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: 7
=====================================
Write number: 80
Temperature: 1.221429
Total energy: -297.479326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.479326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.595604 (E_RNA)
where:
Base-Base interactions energy: -219.213
where: short stacking energy: -78.300
Base-Backbone interact. energy: -0.404
local terms energy: -77.978760
where:
bonds (distance) C4'-P energy: -14.350
bonds (distance) P-C4' energy: -17.642
flat angles C4'-P-C4' energy: -17.976
flat angles P-C4'-P energy: -10.719
tors. eta vs tors. theta energy: -17.291
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: 2
=====================================
Write number: 80
Temperature: 1.285714
Total energy: -291.649842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.649842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.717297 (E_RNA)
where:
Base-Base interactions energy: -205.824
where: short stacking energy: -81.439
Base-Backbone interact. energy: -1.388
local terms energy: -84.504557
where:
bonds (distance) C4'-P energy: -18.627
bonds (distance) P-C4' energy: -17.152
flat angles C4'-P-C4' energy: -17.125
flat angles P-C4'-P energy: -10.555
tors. eta vs tors. theta energy: -21.045
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: 5
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -288.070141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.070141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.414295 (E_RNA)
where:
Base-Base interactions energy: -207.544
where: short stacking energy: -80.189
Base-Backbone interact. energy: 3.386
local terms energy: -84.256434
where:
bonds (distance) C4'-P energy: -17.720
bonds (distance) P-C4' energy: -16.505
flat angles C4'-P-C4' energy: -19.803
flat angles P-C4'-P energy: -13.332
tors. eta vs tors. theta energy: -16.897
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -355.390330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.390330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.390330 (E_RNA)
where:
Base-Base interactions energy: -255.971
where: short stacking energy: -95.080
Base-Backbone interact. energy: 0.651
local terms energy: -100.070400
where:
bonds (distance) C4'-P energy: -18.652
bonds (distance) P-C4' energy: -19.145
flat angles C4'-P-C4' energy: -23.554
flat angles P-C4'-P energy: -15.313
tors. eta vs tors. theta energy: -23.407
Dist. restrs. and SS energy: 0.000 (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: 81
Temperature: 0.964286
Total energy: -338.739062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.739062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.739062 (E_RNA)
where:
Base-Base interactions energy: -243.049
where: short stacking energy: -94.023
Base-Backbone interact. energy: -0.410
local terms energy: -95.279870
where:
bonds (distance) C4'-P energy: -22.552
bonds (distance) P-C4' energy: -15.882
flat angles C4'-P-C4' energy: -19.909
flat angles P-C4'-P energy: -14.671
tors. eta vs tors. theta energy: -22.265
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 81
Temperature: 1.028571
Total energy: -319.402592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.402592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.803570 (E_RNA)
where:
Base-Base interactions energy: -228.364
where: short stacking energy: -91.468
Base-Backbone interact. energy: -0.262
local terms energy: -91.177803
where:
bonds (distance) C4'-P energy: -19.054
bonds (distance) P-C4' energy: -15.636
flat angles C4'-P-C4' energy: -19.082
flat angles P-C4'-P energy: -16.339
tors. eta vs tors. theta energy: -21.067
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: 6
=====================================
Write number: 81
Temperature: 1.092857
Total energy: -318.146959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.146959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.258957 (E_RNA)
where:
Base-Base interactions energy: -231.550
where: short stacking energy: -92.976
Base-Backbone interact. energy: -0.290
local terms energy: -86.418691
where:
bonds (distance) C4'-P energy: -17.563
bonds (distance) P-C4' energy: -13.818
flat angles C4'-P-C4' energy: -17.240
flat angles P-C4'-P energy: -16.843
tors. eta vs tors. theta energy: -20.954
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 81
Temperature: 1.157143
Total energy: -303.947326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.947326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.578829 (E_RNA)
where:
Base-Base interactions energy: -213.698
where: short stacking energy: -78.854
Base-Backbone interact. energy: -0.483
local terms energy: -90.397182
where:
bonds (distance) C4'-P energy: -15.397
bonds (distance) P-C4' energy: -20.915
flat angles C4'-P-C4' energy: -19.576
flat angles P-C4'-P energy: -13.564
tors. eta vs tors. theta energy: -20.945
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 81
Temperature: 1.221429
Total energy: -311.595746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.595746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.776190 (E_RNA)
where:
Base-Base interactions energy: -228.874
where: short stacking energy: -89.543
Base-Backbone interact. energy: -0.297
local terms energy: -82.605697
where:
bonds (distance) C4'-P energy: -16.983
bonds (distance) P-C4' energy: -11.358
flat angles C4'-P-C4' energy: -17.463
flat angles P-C4'-P energy: -12.701
tors. eta vs tors. theta energy: -24.100
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 81
Temperature: 1.285714
Total energy: -299.136632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.136632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.226003 (E_RNA)
where:
Base-Base interactions energy: -204.612
where: short stacking energy: -73.998
Base-Backbone interact. energy: -0.289
local terms energy: -94.325440
where:
bonds (distance) C4'-P energy: -19.078
bonds (distance) P-C4' energy: -20.803
flat angles C4'-P-C4' energy: -19.268
flat angles P-C4'-P energy: -15.733
tors. eta vs tors. theta energy: -19.443
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -280.410856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.410856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.645802 (E_RNA)
where:
Base-Base interactions energy: -196.202
where: short stacking energy: -73.808
Base-Backbone interact. energy: -1.118
local terms energy: -83.326326
where:
bonds (distance) C4'-P energy: -20.510
bonds (distance) P-C4' energy: -21.694
flat angles C4'-P-C4' energy: -15.624
flat angles P-C4'-P energy: -10.098
tors. eta vs tors. theta energy: -15.401
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: 1, replica: 3
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -347.803045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.803045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.978153 (E_RNA)
where:
Base-Base interactions energy: -255.401
where: short stacking energy: -104.194
Base-Backbone interact. energy: -0.666
local terms energy: -91.910177
where:
bonds (distance) C4'-P energy: -18.400
bonds (distance) P-C4' energy: -20.284
flat angles C4'-P-C4' energy: -13.436
flat angles P-C4'-P energy: -15.501
tors. eta vs tors. theta energy: -24.289
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 82
Temperature: 0.964286
Total energy: -353.041035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.041035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.221528 (E_RNA)
where:
Base-Base interactions energy: -254.898
where: short stacking energy: -108.143
Base-Backbone interact. energy: 1.004
local terms energy: -99.327686
where:
bonds (distance) C4'-P energy: -16.714
bonds (distance) P-C4' energy: -21.737
flat angles C4'-P-C4' energy: -18.501
flat angles P-C4'-P energy: -16.471
tors. eta vs tors. theta energy: -25.904
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: 6
=====================================
Write number: 82
Temperature: 1.028571
Total energy: -338.592407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.592407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.592407 (E_RNA)
where:
Base-Base interactions energy: -235.117
where: short stacking energy: -95.869
Base-Backbone interact. energy: -0.508
local terms energy: -102.966786
where:
bonds (distance) C4'-P energy: -22.883
bonds (distance) P-C4' energy: -17.803
flat angles C4'-P-C4' energy: -20.004
flat angles P-C4'-P energy: -17.330
tors. eta vs tors. theta energy: -24.947
Dist. restrs. and SS energy: 0.000 (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: 82
Temperature: 1.092857
Total energy: -315.450470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.450470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.508632 (E_RNA)
where:
Base-Base interactions energy: -226.729
where: short stacking energy: -92.762
Base-Backbone interact. energy: -0.326
local terms energy: -88.453606
where:
bonds (distance) C4'-P energy: -18.490
bonds (distance) P-C4' energy: -15.388
flat angles C4'-P-C4' energy: -21.953
flat angles P-C4'-P energy: -11.276
tors. eta vs tors. theta energy: -21.346
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 82
Temperature: 1.157143
Total energy: -313.462479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.462479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.675267 (E_RNA)
where:
Base-Base interactions energy: -217.849
where: short stacking energy: -84.474
Base-Backbone interact. energy: -0.471
local terms energy: -95.355046
where:
bonds (distance) C4'-P energy: -18.442
bonds (distance) P-C4' energy: -17.024
flat angles C4'-P-C4' energy: -21.637
flat angles P-C4'-P energy: -16.846
tors. eta vs tors. theta energy: -21.407
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: 8
=====================================
Write number: 82
Temperature: 1.221429
Total energy: -305.447318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.447318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.580216 (E_RNA)
where:
Base-Base interactions energy: -223.767
where: short stacking energy: -74.546
Base-Backbone interact. energy: -0.399
local terms energy: -81.414736
where:
bonds (distance) C4'-P energy: -16.897
bonds (distance) P-C4' energy: -20.082
flat angles C4'-P-C4' energy: -16.530
flat angles P-C4'-P energy: -10.245
tors. eta vs tors. theta energy: -17.661
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: 5
=====================================
Write number: 82
Temperature: 1.285714
Total energy: -281.102717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.102717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.131281 (E_RNA)
where:
Base-Base interactions energy: -207.973
where: short stacking energy: -77.147
Base-Backbone interact. energy: -0.207
local terms energy: -72.951292
where:
bonds (distance) C4'-P energy: -11.124
bonds (distance) P-C4' energy: -16.241
flat angles C4'-P-C4' energy: -20.698
flat angles P-C4'-P energy: -5.919
tors. eta vs tors. theta energy: -18.968
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: 2
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -283.422712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.422712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.860882 (E_RNA)
where:
Base-Base interactions energy: -213.036
where: short stacking energy: -81.415
Base-Backbone interact. energy: -0.364
local terms energy: -70.460812
where:
bonds (distance) C4'-P energy: -9.383
bonds (distance) P-C4' energy: -19.190
flat angles C4'-P-C4' energy: -14.456
flat angles P-C4'-P energy: -8.551
tors. eta vs tors. theta energy: -18.880
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -351.397891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.397891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.422744 (E_RNA)
where:
Base-Base interactions energy: -254.249
where: short stacking energy: -98.368
Base-Backbone interact. energy: 0.366
local terms energy: -97.539988
where:
bonds (distance) C4'-P energy: -18.868
bonds (distance) P-C4' energy: -21.250
flat angles C4'-P-C4' energy: -19.628
flat angles P-C4'-P energy: -14.193
tors. eta vs tors. theta energy: -23.601
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 83
Temperature: 0.964286
Total energy: -347.235048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.235048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.280036 (E_RNA)
where:
Base-Base interactions energy: -248.771
where: short stacking energy: -96.881
Base-Backbone interact. energy: -0.009
local terms energy: -98.500290
where:
bonds (distance) C4'-P energy: -18.751
bonds (distance) P-C4' energy: -17.895
flat angles C4'-P-C4' energy: -20.447
flat angles P-C4'-P energy: -15.284
tors. eta vs tors. theta energy: -26.123
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 83
Temperature: 1.028571
Total energy: -345.970296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.970296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.168750 (E_RNA)
where:
Base-Base interactions energy: -247.170
where: short stacking energy: -103.452
Base-Backbone interact. energy: -0.992
local terms energy: -98.006449
where:
bonds (distance) C4'-P energy: -17.116
bonds (distance) P-C4' energy: -19.286
flat angles C4'-P-C4' energy: -18.529
flat angles P-C4'-P energy: -15.115
tors. eta vs tors. theta energy: -27.961
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: 7
=====================================
Write number: 83
Temperature: 1.092857
Total energy: -322.272591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.272591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.586453 (E_RNA)
where:
Base-Base interactions energy: -228.046
where: short stacking energy: -87.253
Base-Backbone interact. energy: -0.761
local terms energy: -93.779476
where:
bonds (distance) C4'-P energy: -20.689
bonds (distance) P-C4' energy: -17.893
flat angles C4'-P-C4' energy: -18.341
flat angles P-C4'-P energy: -12.105
tors. eta vs tors. theta energy: -24.751
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 83
Temperature: 1.157143
Total energy: -312.636284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.636284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.670214 (E_RNA)
where:
Base-Base interactions energy: -222.219
where: short stacking energy: -85.059
Base-Backbone interact. energy: 0.193
local terms energy: -90.644604
where:
bonds (distance) C4'-P energy: -18.561
bonds (distance) P-C4' energy: -19.498
flat angles C4'-P-C4' energy: -20.096
flat angles P-C4'-P energy: -13.602
tors. eta vs tors. theta energy: -18.888
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 83
Temperature: 1.221429
Total energy: -280.617422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.617422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.981868 (E_RNA)
where:
Base-Base interactions energy: -205.239
where: short stacking energy: -83.551
Base-Backbone interact. energy: 1.671
local terms energy: -77.413312
where:
bonds (distance) C4'-P energy: -15.750
bonds (distance) P-C4' energy: -10.089
flat angles C4'-P-C4' energy: -18.887
flat angles P-C4'-P energy: -14.980
tors. eta vs tors. theta energy: -17.707
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 83
Temperature: 1.285714
Total energy: -291.896188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.896188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.947431 (E_RNA)
where:
Base-Base interactions energy: -217.222
where: short stacking energy: -87.875
Base-Backbone interact. energy: -0.501
local terms energy: -74.224312
where:
bonds (distance) C4'-P energy: -7.238
bonds (distance) P-C4' energy: -12.915
flat angles C4'-P-C4' energy: -17.465
flat angles P-C4'-P energy: -15.380
tors. eta vs tors. theta energy: -21.226
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -284.408657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.408657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.456284 (E_RNA)
where:
Base-Base interactions energy: -204.885
where: short stacking energy: -79.752
Base-Backbone interact. energy: -0.611
local terms energy: -78.960150
where:
bonds (distance) C4'-P energy: -10.529
bonds (distance) P-C4' energy: -20.279
flat angles C4'-P-C4' energy: -19.888
flat angles P-C4'-P energy: -11.504
tors. eta vs tors. theta energy: -16.760
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: 3
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -347.989108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.989108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.059516 (E_RNA)
where:
Base-Base interactions energy: -247.232
where: short stacking energy: -105.296
Base-Backbone interact. energy: -0.753
local terms energy: -100.074264
where:
bonds (distance) C4'-P energy: -20.350
bonds (distance) P-C4' energy: -19.409
flat angles C4'-P-C4' energy: -19.837
flat angles P-C4'-P energy: -13.091
tors. eta vs tors. theta energy: -27.388
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: 1
=====================================
Write number: 84
Temperature: 0.964286
Total energy: -340.398827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.398827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.504537 (E_RNA)
where:
Base-Base interactions energy: -246.978
where: short stacking energy: -98.748
Base-Backbone interact. energy: -0.044
local terms energy: -93.482589
where:
bonds (distance) C4'-P energy: -13.638
bonds (distance) P-C4' energy: -18.181
flat angles C4'-P-C4' energy: -23.148
flat angles P-C4'-P energy: -14.539
tors. eta vs tors. theta energy: -23.977
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: 6
=====================================
Write number: 84
Temperature: 1.028571
Total energy: -337.373991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.373991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.409446 (E_RNA)
where:
Base-Base interactions energy: -243.332
where: short stacking energy: -93.071
Base-Backbone interact. energy: 0.508
local terms energy: -94.586136
where:
bonds (distance) C4'-P energy: -19.339
bonds (distance) P-C4' energy: -17.653
flat angles C4'-P-C4' energy: -20.312
flat angles P-C4'-P energy: -10.242
tors. eta vs tors. theta energy: -27.040
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: 7
=====================================
Write number: 84
Temperature: 1.092857
Total energy: -320.974174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.974174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.018939 (E_RNA)
where:
Base-Base interactions energy: -233.725
where: short stacking energy: -85.290
Base-Backbone interact. energy: -0.261
local terms energy: -87.033828
where:
bonds (distance) C4'-P energy: -18.181
bonds (distance) P-C4' energy: -13.628
flat angles C4'-P-C4' energy: -18.560
flat angles P-C4'-P energy: -14.108
tors. eta vs tors. theta energy: -22.557
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: 84
Temperature: 1.157143
Total energy: -289.102698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.102698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.236235 (E_RNA)
where:
Base-Base interactions energy: -206.622
where: short stacking energy: -81.221
Base-Backbone interact. energy: -0.351
local terms energy: -82.264004
where:
bonds (distance) C4'-P energy: -16.524
bonds (distance) P-C4' energy: -12.941
flat angles C4'-P-C4' energy: -19.124
flat angles P-C4'-P energy: -14.255
tors. eta vs tors. theta energy: -19.420
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: 4
=====================================
Write number: 84
Temperature: 1.221429
Total energy: -301.196821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.196821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.280227 (E_RNA)
where:
Base-Base interactions energy: -217.083
where: short stacking energy: -89.519
Base-Backbone interact. energy: -0.707
local terms energy: -83.491041
where:
bonds (distance) C4'-P energy: -20.394
bonds (distance) P-C4' energy: -17.827
flat angles C4'-P-C4' energy: -14.101
flat angles P-C4'-P energy: -10.801
tors. eta vs tors. theta energy: -20.368
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: 2
=====================================
Write number: 84
Temperature: 1.285714
Total energy: -304.966102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.966102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.138360 (E_RNA)
where:
Base-Base interactions energy: -218.051
where: short stacking energy: -87.983
Base-Backbone interact. energy: -0.646
local terms energy: -86.442053
where:
bonds (distance) C4'-P energy: -12.152
bonds (distance) P-C4' energy: -19.086
flat angles C4'-P-C4' energy: -17.241
flat angles P-C4'-P energy: -16.009
tors. eta vs tors. theta energy: -21.953
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: 8
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -278.218945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.218945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.337011 (E_RNA)
where:
Base-Base interactions energy: -209.661
where: short stacking energy: -82.454
Base-Backbone interact. energy: -0.834
local terms energy: -67.841699
where:
bonds (distance) C4'-P energy: -10.170
bonds (distance) P-C4' energy: -9.107
flat angles C4'-P-C4' energy: -14.277
flat angles P-C4'-P energy: -14.791
tors. eta vs tors. theta energy: -19.496
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: 3
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -345.292228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.292228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.759128 (E_RNA)
where:
Base-Base interactions energy: -245.874
where: short stacking energy: -97.798
Base-Backbone interact. energy: -1.509
local terms energy: -98.375907
where:
bonds (distance) C4'-P energy: -18.337
bonds (distance) P-C4' energy: -21.342
flat angles C4'-P-C4' energy: -23.917
flat angles P-C4'-P energy: -9.937
tors. eta vs tors. theta energy: -24.843
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: 2, replica: 6
=====================================
Write number: 85
Temperature: 0.964286
Total energy: -342.819581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.819581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.892044 (E_RNA)
where:
Base-Base interactions energy: -243.387
where: short stacking energy: -105.657
Base-Backbone interact. energy: -0.552
local terms energy: -98.952481
where:
bonds (distance) C4'-P energy: -20.783
bonds (distance) P-C4' energy: -18.852
flat angles C4'-P-C4' energy: -18.438
flat angles P-C4'-P energy: -14.729
tors. eta vs tors. theta energy: -26.150
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 85
Temperature: 1.028571
Total energy: -335.473652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.473652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.596435 (E_RNA)
where:
Base-Base interactions energy: -248.315
where: short stacking energy: -94.719
Base-Backbone interact. energy: -0.379
local terms energy: -86.902538
where:
bonds (distance) C4'-P energy: -15.647
bonds (distance) P-C4' energy: -18.949
flat angles C4'-P-C4' energy: -18.045
flat angles P-C4'-P energy: -11.182
tors. eta vs tors. theta energy: -23.079
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: 5
=====================================
Write number: 85
Temperature: 1.092857
Total energy: -311.665539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.665539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.760817 (E_RNA)
where:
Base-Base interactions energy: -227.460
where: short stacking energy: -76.372
Base-Backbone interact. energy: 0.412
local terms energy: -84.712954
where:
bonds (distance) C4'-P energy: -16.350
bonds (distance) P-C4' energy: -16.297
flat angles C4'-P-C4' energy: -17.749
flat angles P-C4'-P energy: -13.121
tors. eta vs tors. theta energy: -21.196
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 85
Temperature: 1.157143
Total energy: -312.516068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.516068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.828488 (E_RNA)
where:
Base-Base interactions energy: -229.451
where: short stacking energy: -85.490
Base-Backbone interact. energy: -1.209
local terms energy: -82.167751
where:
bonds (distance) C4'-P energy: -11.870
bonds (distance) P-C4' energy: -17.633
flat angles C4'-P-C4' energy: -21.815
flat angles P-C4'-P energy: -11.634
tors. eta vs tors. theta energy: -19.215
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: 4
=====================================
Write number: 85
Temperature: 1.221429
Total energy: -299.218172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.218172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.282359 (E_RNA)
where:
Base-Base interactions energy: -215.053
where: short stacking energy: -88.827
Base-Backbone interact. energy: -0.204
local terms energy: -84.025619
where:
bonds (distance) C4'-P energy: -18.470
bonds (distance) P-C4' energy: -18.688
flat angles C4'-P-C4' energy: -16.456
flat angles P-C4'-P energy: -10.982
tors. eta vs tors. theta energy: -19.429
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: 2
=====================================
Write number: 85
Temperature: 1.285714
Total energy: -295.772644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.772644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.356269 (E_RNA)
where:
Base-Base interactions energy: -215.112
where: short stacking energy: -86.918
Base-Backbone interact. energy: 0.042
local terms energy: -81.285655
where:
bonds (distance) C4'-P energy: -17.633
bonds (distance) P-C4' energy: -20.545
flat angles C4'-P-C4' energy: -16.110
flat angles P-C4'-P energy: -9.151
tors. eta vs tors. theta energy: -17.846
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: 8, replica: 8
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -286.930323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.930323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.245207 (E_RNA)
where:
Base-Base interactions energy: -212.506
where: short stacking energy: -79.329
Base-Backbone interact. energy: 0.635
local terms energy: -75.374009
where:
bonds (distance) C4'-P energy: -15.465
bonds (distance) P-C4' energy: -13.299
flat angles C4'-P-C4' energy: -18.568
flat angles P-C4'-P energy: -12.423
tors. eta vs tors. theta energy: -15.619
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -343.753164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.753164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.955405 (E_RNA)
where:
Base-Base interactions energy: -249.158
where: short stacking energy: -98.885
Base-Backbone interact. energy: -0.303
local terms energy: -94.494045
where:
bonds (distance) C4'-P energy: -20.912
bonds (distance) P-C4' energy: -22.187
flat angles C4'-P-C4' energy: -17.793
flat angles P-C4'-P energy: -12.854
tors. eta vs tors. theta energy: -20.748
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: 3
=====================================
Write number: 86
Temperature: 0.964286
Total energy: -338.995856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.995856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.156783 (E_RNA)
where:
Base-Base interactions energy: -250.866
where: short stacking energy: -92.028
Base-Backbone interact. energy: -0.425
local terms energy: -87.865610
where:
bonds (distance) C4'-P energy: -11.763
bonds (distance) P-C4' energy: -15.360
flat angles C4'-P-C4' energy: -21.881
flat angles P-C4'-P energy: -15.900
tors. eta vs tors. theta energy: -22.961
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 86
Temperature: 1.028571
Total energy: -327.156651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.156651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.231177 (E_RNA)
where:
Base-Base interactions energy: -229.421
where: short stacking energy: -85.524
Base-Backbone interact. energy: -0.756
local terms energy: -97.053880
where:
bonds (distance) C4'-P energy: -14.570
bonds (distance) P-C4' energy: -18.239
flat angles C4'-P-C4' energy: -23.006
flat angles P-C4'-P energy: -17.155
tors. eta vs tors. theta energy: -24.085
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 86
Temperature: 1.092857
Total energy: -347.982721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.982721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.208244 (E_RNA)
where:
Base-Base interactions energy: -251.394
where: short stacking energy: -99.513
Base-Backbone interact. energy: -0.157
local terms energy: -96.656666
where:
bonds (distance) C4'-P energy: -14.674
bonds (distance) P-C4' energy: -19.794
flat angles C4'-P-C4' energy: -22.479
flat angles P-C4'-P energy: -14.915
tors. eta vs tors. theta energy: -24.795
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: 86
Temperature: 1.157143
Total energy: -306.563250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.563250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.710909 (E_RNA)
where:
Base-Base interactions energy: -216.772
where: short stacking energy: -88.590
Base-Backbone interact. energy: -0.602
local terms energy: -89.336573
where:
bonds (distance) C4'-P energy: -19.935
bonds (distance) P-C4' energy: -17.787
flat angles C4'-P-C4' energy: -16.837
flat angles P-C4'-P energy: -15.793
tors. eta vs tors. theta energy: -18.984
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: 7
=====================================
Write number: 86
Temperature: 1.221429
Total energy: -295.720089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.720089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.959185 (E_RNA)
where:
Base-Base interactions energy: -212.339
where: short stacking energy: -87.398
Base-Backbone interact. energy: -0.457
local terms energy: -83.163755
where:
bonds (distance) C4'-P energy: -14.194
bonds (distance) P-C4' energy: -18.564
flat angles C4'-P-C4' energy: -16.596
flat angles P-C4'-P energy: -13.393
tors. eta vs tors. theta energy: -20.416
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 86
Temperature: 1.285714
Total energy: -296.398682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.398682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.510080 (E_RNA)
where:
Base-Base interactions energy: -212.662
where: short stacking energy: -83.207
Base-Backbone interact. energy: -0.263
local terms energy: -83.585869
where:
bonds (distance) C4'-P energy: -16.993
bonds (distance) P-C4' energy: -15.118
flat angles C4'-P-C4' energy: -18.315
flat angles P-C4'-P energy: -12.085
tors. eta vs tors. theta energy: -21.074
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -282.885635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.885635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.937453 (E_RNA)
where:
Base-Base interactions energy: -197.695
where: short stacking energy: -73.001
Base-Backbone interact. energy: -0.294
local terms energy: -84.948273
where:
bonds (distance) C4'-P energy: -17.534
bonds (distance) P-C4' energy: -18.542
flat angles C4'-P-C4' energy: -18.902
flat angles P-C4'-P energy: -11.104
tors. eta vs tors. theta energy: -18.866
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -346.735582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.735582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.834876 (E_RNA)
where:
Base-Base interactions energy: -245.778
where: short stacking energy: -87.337
Base-Backbone interact. energy: -1.123
local terms energy: -99.933741
where:
bonds (distance) C4'-P energy: -20.596
bonds (distance) P-C4' energy: -18.931
flat angles C4'-P-C4' energy: -20.946
flat angles P-C4'-P energy: -17.526
tors. eta vs tors. theta energy: -21.934
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: 87
Temperature: 0.964286
Total energy: -334.649962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.649962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.703282 (E_RNA)
where:
Base-Base interactions energy: -236.378
where: short stacking energy: -89.135
Base-Backbone interact. energy: -0.520
local terms energy: -97.805648
where:
bonds (distance) C4'-P energy: -20.066
bonds (distance) P-C4' energy: -18.086
flat angles C4'-P-C4' energy: -21.382
flat angles P-C4'-P energy: -13.223
tors. eta vs tors. theta energy: -25.049
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: 87
Temperature: 1.028571
Total energy: -334.834466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.834466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.231577 (E_RNA)
where:
Base-Base interactions energy: -239.382
where: short stacking energy: -95.636
Base-Backbone interact. energy: -0.818
local terms energy: -95.031856
where:
bonds (distance) C4'-P energy: -16.959
bonds (distance) P-C4' energy: -19.417
flat angles C4'-P-C4' energy: -20.898
flat angles P-C4'-P energy: -14.829
tors. eta vs tors. theta energy: -22.928
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: 4
=====================================
Write number: 87
Temperature: 1.092857
Total energy: -304.445663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.445663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.502045 (E_RNA)
where:
Base-Base interactions energy: -217.647
where: short stacking energy: -84.021
Base-Backbone interact. energy: -0.306
local terms energy: -86.548712
where:
bonds (distance) C4'-P energy: -13.816
bonds (distance) P-C4' energy: -21.228
flat angles C4'-P-C4' energy: -17.344
flat angles P-C4'-P energy: -14.784
tors. eta vs tors. theta energy: -19.377
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 87
Temperature: 1.157143
Total energy: -332.796483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.796483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.951535 (E_RNA)
where:
Base-Base interactions energy: -243.986
where: short stacking energy: -98.537
Base-Backbone interact. energy: -0.763
local terms energy: -88.202535
where:
bonds (distance) C4'-P energy: -12.398
bonds (distance) P-C4' energy: -13.246
flat angles C4'-P-C4' energy: -20.411
flat angles P-C4'-P energy: -14.080
tors. eta vs tors. theta energy: -28.068
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: 7
=====================================
Write number: 87
Temperature: 1.221429
Total energy: -300.626061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.626061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.691021 (E_RNA)
where:
Base-Base interactions energy: -222.719
where: short stacking energy: -92.294
Base-Backbone interact. energy: -1.165
local terms energy: -76.806594
where:
bonds (distance) C4'-P energy: -16.591
bonds (distance) P-C4' energy: -14.671
flat angles C4'-P-C4' energy: -16.834
flat angles P-C4'-P energy: -6.839
tors. eta vs tors. theta energy: -21.872
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 87
Temperature: 1.285714
Total energy: -298.822111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.822111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.103326 (E_RNA)
where:
Base-Base interactions energy: -213.379
where: short stacking energy: -86.039
Base-Backbone interact. energy: -0.527
local terms energy: -85.197562
where:
bonds (distance) C4'-P energy: -10.880
bonds (distance) P-C4' energy: -21.918
flat angles C4'-P-C4' energy: -16.338
flat angles P-C4'-P energy: -12.493
tors. eta vs tors. theta energy: -23.569
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -282.681720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.681720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.784694 (E_RNA)
where:
Base-Base interactions energy: -208.354
where: short stacking energy: -77.459
Base-Backbone interact. energy: -0.529
local terms energy: -73.901403
where:
bonds (distance) C4'-P energy: -16.404
bonds (distance) P-C4' energy: -16.331
flat angles C4'-P-C4' energy: -11.618
flat angles P-C4'-P energy: -11.821
tors. eta vs tors. theta energy: -17.727
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -347.524853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.524853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.564411 (E_RNA)
where:
Base-Base interactions energy: -251.989
where: short stacking energy: -104.749
Base-Backbone interact. energy: -1.128
local terms energy: -94.447742
where:
bonds (distance) C4'-P energy: -18.263
bonds (distance) P-C4' energy: -13.358
flat angles C4'-P-C4' energy: -22.957
flat angles P-C4'-P energy: -12.947
tors. eta vs tors. theta energy: -26.922
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: 6
=====================================
Write number: 88
Temperature: 0.964286
Total energy: -343.729644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.729644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.774379 (E_RNA)
where:
Base-Base interactions energy: -245.323
where: short stacking energy: -92.705
Base-Backbone interact. energy: -0.690
local terms energy: -97.761484
where:
bonds (distance) C4'-P energy: -18.586
bonds (distance) P-C4' energy: -20.147
flat angles C4'-P-C4' energy: -21.309
flat angles P-C4'-P energy: -13.896
tors. eta vs tors. theta energy: -23.823
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 88
Temperature: 1.028571
Total energy: -325.925646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.925646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.928977 (E_RNA)
where:
Base-Base interactions energy: -231.416
where: short stacking energy: -93.580
Base-Backbone interact. energy: -0.561
local terms energy: -93.951622
where:
bonds (distance) C4'-P energy: -16.457
bonds (distance) P-C4' energy: -17.472
flat angles C4'-P-C4' energy: -21.028
flat angles P-C4'-P energy: -11.816
tors. eta vs tors. theta energy: -27.178
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: 88
Temperature: 1.092857
Total energy: -332.453341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.453341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.473881 (E_RNA)
where:
Base-Base interactions energy: -238.885
where: short stacking energy: -99.846
Base-Backbone interact. energy: -1.022
local terms energy: -92.566718
where:
bonds (distance) C4'-P energy: -14.973
bonds (distance) P-C4' energy: -21.190
flat angles C4'-P-C4' energy: -19.866
flat angles P-C4'-P energy: -10.923
tors. eta vs tors. theta energy: -25.615
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 88
Temperature: 1.157143
Total energy: -326.317904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.317904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.449813 (E_RNA)
where:
Base-Base interactions energy: -244.387
where: short stacking energy: -95.552
Base-Backbone interact. energy: 1.092
local terms energy: -83.154740
where:
bonds (distance) C4'-P energy: -18.739
bonds (distance) P-C4' energy: -15.437
flat angles C4'-P-C4' energy: -17.227
flat angles P-C4'-P energy: -10.442
tors. eta vs tors. theta energy: -21.309
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: 7
=====================================
Write number: 88
Temperature: 1.221429
Total energy: -306.995891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.995891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.535592 (E_RNA)
where:
Base-Base interactions energy: -214.732
where: short stacking energy: -81.071
Base-Backbone interact. energy: -1.660
local terms energy: -91.143946
where:
bonds (distance) C4'-P energy: -21.141
bonds (distance) P-C4' energy: -18.695
flat angles C4'-P-C4' energy: -17.123
flat angles P-C4'-P energy: -11.929
tors. eta vs tors. theta energy: -22.255
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: 7, replica: 2
=====================================
Write number: 88
Temperature: 1.285714
Total energy: -290.066127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.066127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.555227 (E_RNA)
where:
Base-Base interactions energy: -216.168
where: short stacking energy: -82.119
Base-Backbone interact. energy: -1.171
local terms energy: -73.216214
where:
bonds (distance) C4'-P energy: -16.134
bonds (distance) P-C4' energy: -12.681
flat angles C4'-P-C4' energy: -11.910
flat angles P-C4'-P energy: -12.334
tors. eta vs tors. theta energy: -20.158
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -299.109102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.109102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.210679 (E_RNA)
where:
Base-Base interactions energy: -211.611
where: short stacking energy: -78.157
Base-Backbone interact. energy: -0.541
local terms energy: -87.058378
where:
bonds (distance) C4'-P energy: -18.730
bonds (distance) P-C4' energy: -13.669
flat angles C4'-P-C4' energy: -18.799
flat angles P-C4'-P energy: -14.987
tors. eta vs tors. theta energy: -20.873
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -347.650417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.650417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.692680 (E_RNA)
where:
Base-Base interactions energy: -244.411
where: short stacking energy: -100.036
Base-Backbone interact. energy: -0.498
local terms energy: -102.782946
where:
bonds (distance) C4'-P energy: -22.328
bonds (distance) P-C4' energy: -18.012
flat angles C4'-P-C4' energy: -21.599
flat angles P-C4'-P energy: -14.368
tors. eta vs tors. theta energy: -26.477
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 89
Temperature: 0.964286
Total energy: -342.816869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.816869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.854590 (E_RNA)
where:
Base-Base interactions energy: -243.484
where: short stacking energy: -89.593
Base-Backbone interact. energy: -0.463
local terms energy: -98.907980
where:
bonds (distance) C4'-P energy: -18.507
bonds (distance) P-C4' energy: -23.518
flat angles C4'-P-C4' energy: -20.713
flat angles P-C4'-P energy: -10.333
tors. eta vs tors. theta energy: -25.837
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 89
Temperature: 1.028571
Total energy: -319.439690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.439690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.638660 (E_RNA)
where:
Base-Base interactions energy: -222.894
where: short stacking energy: -88.999
Base-Backbone interact. energy: -0.345
local terms energy: -96.399134
where:
bonds (distance) C4'-P energy: -20.959
bonds (distance) P-C4' energy: -17.857
flat angles C4'-P-C4' energy: -22.567
flat angles P-C4'-P energy: -10.632
tors. eta vs tors. theta energy: -24.383
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 89
Temperature: 1.092857
Total energy: -337.158900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.158900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.176478 (E_RNA)
where:
Base-Base interactions energy: -240.228
where: short stacking energy: -87.566
Base-Backbone interact. energy: 1.295
local terms energy: -98.242688
where:
bonds (distance) C4'-P energy: -13.505
bonds (distance) P-C4' energy: -17.670
flat angles C4'-P-C4' energy: -19.536
flat angles P-C4'-P energy: -17.877
tors. eta vs tors. theta energy: -29.654
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 89
Temperature: 1.157143
Total energy: -307.995026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.995026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.047250 (E_RNA)
where:
Base-Base interactions energy: -215.789
where: short stacking energy: -83.433
Base-Backbone interact. energy: -0.388
local terms energy: -91.869816
where:
bonds (distance) C4'-P energy: -15.431
bonds (distance) P-C4' energy: -20.392
flat angles C4'-P-C4' energy: -21.861
flat angles P-C4'-P energy: -11.979
tors. eta vs tors. theta energy: -22.206
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: 7
=====================================
Write number: 89
Temperature: 1.221429
Total energy: -294.787275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.787275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.963320 (E_RNA)
where:
Base-Base interactions energy: -203.165
where: short stacking energy: -68.728
Base-Backbone interact. energy: -1.123
local terms energy: -90.675477
where:
bonds (distance) C4'-P energy: -19.173
bonds (distance) P-C4' energy: -20.430
flat angles C4'-P-C4' energy: -23.294
flat angles P-C4'-P energy: -11.788
tors. eta vs tors. theta energy: -15.990
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 89
Temperature: 1.285714
Total energy: -288.434336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.434336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.656209 (E_RNA)
where:
Base-Base interactions energy: -206.099
where: short stacking energy: -78.659
Base-Backbone interact. energy: -2.610
local terms energy: -79.947172
where:
bonds (distance) C4'-P energy: -15.087
bonds (distance) P-C4' energy: -10.935
flat angles C4'-P-C4' energy: -20.005
flat angles P-C4'-P energy: -10.418
tors. eta vs tors. theta energy: -23.503
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: 8
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -288.537055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.537055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.610362 (E_RNA)
where:
Base-Base interactions energy: -217.885
where: short stacking energy: -82.250
Base-Backbone interact. energy: -0.151
local terms energy: -70.574878
where:
bonds (distance) C4'-P energy: -15.523
bonds (distance) P-C4' energy: -10.739
flat angles C4'-P-C4' energy: -15.672
flat angles P-C4'-P energy: -10.061
tors. eta vs tors. theta energy: -18.579
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -348.111646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.111646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.111646 (E_RNA)
where:
Base-Base interactions energy: -243.467
where: short stacking energy: -104.432
Base-Backbone interact. energy: 0.773
local terms energy: -105.417797
where:
bonds (distance) C4'-P energy: -23.131
bonds (distance) P-C4' energy: -20.737
flat angles C4'-P-C4' energy: -23.164
flat angles P-C4'-P energy: -14.804
tors. eta vs tors. theta energy: -23.582
Dist. restrs. and SS energy: 0.000 (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: 90
Temperature: 0.964286
Total energy: -323.991854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.991854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.188234 (E_RNA)
where:
Base-Base interactions energy: -225.391
where: short stacking energy: -90.763
Base-Backbone interact. energy: -0.538
local terms energy: -98.259453
where:
bonds (distance) C4'-P energy: -17.881
bonds (distance) P-C4' energy: -23.905
flat angles C4'-P-C4' energy: -19.217
flat angles P-C4'-P energy: -15.694
tors. eta vs tors. theta energy: -21.562
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 90
Temperature: 1.028571
Total energy: -340.547929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.547929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.605336 (E_RNA)
where:
Base-Base interactions energy: -242.338
where: short stacking energy: -99.170
Base-Backbone interact. energy: -0.403
local terms energy: -97.864685
where:
bonds (distance) C4'-P energy: -19.463
bonds (distance) P-C4' energy: -19.417
flat angles C4'-P-C4' energy: -21.436
flat angles P-C4'-P energy: -12.517
tors. eta vs tors. theta energy: -25.031
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 90
Temperature: 1.092857
Total energy: -316.783558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.783558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.986642 (E_RNA)
where:
Base-Base interactions energy: -219.245
where: short stacking energy: -88.325
Base-Backbone interact. energy: -0.335
local terms energy: -97.407164
where:
bonds (distance) C4'-P energy: -18.522
bonds (distance) P-C4' energy: -20.505
flat angles C4'-P-C4' energy: -20.606
flat angles P-C4'-P energy: -13.334
tors. eta vs tors. theta energy: -24.439
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 90
Temperature: 1.157143
Total energy: -321.338357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.338357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.441213 (E_RNA)
where:
Base-Base interactions energy: -238.121
where: short stacking energy: -93.781
Base-Backbone interact. energy: -0.426
local terms energy: -82.894341
where:
bonds (distance) C4'-P energy: -14.306
bonds (distance) P-C4' energy: -11.528
flat angles C4'-P-C4' energy: -18.937
flat angles P-C4'-P energy: -16.675
tors. eta vs tors. theta energy: -21.448
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: 7
=====================================
Write number: 90
Temperature: 1.221429
Total energy: -311.939719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.939719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.939719 (E_RNA)
where:
Base-Base interactions energy: -218.711
where: short stacking energy: -88.039
Base-Backbone interact. energy: -0.420
local terms energy: -92.808874
where:
bonds (distance) C4'-P energy: -20.532
bonds (distance) P-C4' energy: -21.906
flat angles C4'-P-C4' energy: -15.447
flat angles P-C4'-P energy: -15.513
tors. eta vs tors. theta energy: -19.410
Dist. restrs. and SS energy: 0.000 (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: 90
Temperature: 1.285714
Total energy: -285.708310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.708310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.775563 (E_RNA)
where:
Base-Base interactions energy: -202.039
where: short stacking energy: -80.896
Base-Backbone interact. energy: -0.866
local terms energy: -82.870837
where:
bonds (distance) C4'-P energy: -17.642
bonds (distance) P-C4' energy: -17.001
flat angles C4'-P-C4' energy: -13.057
flat angles P-C4'-P energy: -13.692
tors. eta vs tors. theta energy: -21.479
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: 8
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -279.922767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.922767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.343329 (E_RNA)
where:
Base-Base interactions energy: -203.912
where: short stacking energy: -72.038
Base-Backbone interact. energy: -0.112
local terms energy: -76.319325
where:
bonds (distance) C4'-P energy: -9.320
bonds (distance) P-C4' energy: -17.999
flat angles C4'-P-C4' energy: -14.863
flat angles P-C4'-P energy: -14.924
tors. eta vs tors. theta energy: -19.213
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: 1, replica: 3
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -348.320037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.320037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.625004 (E_RNA)
where:
Base-Base interactions energy: -249.984
where: short stacking energy: -102.505
Base-Backbone interact. energy: 0.096
local terms energy: -98.737153
where:
bonds (distance) C4'-P energy: -16.882
bonds (distance) P-C4' energy: -21.405
flat angles C4'-P-C4' energy: -19.203
flat angles P-C4'-P energy: -15.409
tors. eta vs tors. theta energy: -25.838
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 91
Temperature: 0.964286
Total energy: -345.867467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.867467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.914169 (E_RNA)
where:
Base-Base interactions energy: -252.540
where: short stacking energy: -99.535
Base-Backbone interact. energy: 0.057
local terms energy: -93.430999
where:
bonds (distance) C4'-P energy: -12.805
bonds (distance) P-C4' energy: -19.665
flat angles C4'-P-C4' energy: -21.638
flat angles P-C4'-P energy: -15.075
tors. eta vs tors. theta energy: -24.249
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 91
Temperature: 1.028571
Total energy: -340.220771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.220771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.292541 (E_RNA)
where:
Base-Base interactions energy: -243.941
where: short stacking energy: -92.183
Base-Backbone interact. energy: -0.319
local terms energy: -96.032368
where:
bonds (distance) C4'-P energy: -17.675
bonds (distance) P-C4' energy: -21.578
flat angles C4'-P-C4' energy: -20.939
flat angles P-C4'-P energy: -14.868
tors. eta vs tors. theta energy: -20.972
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 91
Temperature: 1.092857
Total energy: -302.213750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.213750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.626566 (E_RNA)
where:
Base-Base interactions energy: -214.165
where: short stacking energy: -77.636
Base-Backbone interact. energy: 0.904
local terms energy: -89.366240
where:
bonds (distance) C4'-P energy: -21.309
bonds (distance) P-C4' energy: -14.395
flat angles C4'-P-C4' energy: -19.723
flat angles P-C4'-P energy: -13.370
tors. eta vs tors. theta energy: -20.568
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: 5, replica: 5
=====================================
Write number: 91
Temperature: 1.157143
Total energy: -311.489842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.489842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.562510 (E_RNA)
where:
Base-Base interactions energy: -233.474
where: short stacking energy: -91.177
Base-Backbone interact. energy: -0.584
local terms energy: -77.504210
where:
bonds (distance) C4'-P energy: -13.770
bonds (distance) P-C4' energy: -13.598
flat angles C4'-P-C4' energy: -19.147
flat angles P-C4'-P energy: -11.027
tors. eta vs tors. theta energy: -19.962
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 91
Temperature: 1.221429
Total energy: -294.495895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.495895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.712274 (E_RNA)
where:
Base-Base interactions energy: -211.741
where: short stacking energy: -84.349
Base-Backbone interact. energy: -0.717
local terms energy: -82.253804
where:
bonds (distance) C4'-P energy: -15.231
bonds (distance) P-C4' energy: -17.832
flat angles C4'-P-C4' energy: -20.547
flat angles P-C4'-P energy: -12.976
tors. eta vs tors. theta energy: -15.668
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: 2
=====================================
Write number: 91
Temperature: 1.285714
Total energy: -285.868144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.868144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.914579 (E_RNA)
where:
Base-Base interactions energy: -197.751
where: short stacking energy: -73.705
Base-Backbone interact. energy: -0.254
local terms energy: -87.908788
where:
bonds (distance) C4'-P energy: -22.759
bonds (distance) P-C4' energy: -17.772
flat angles C4'-P-C4' energy: -15.839
flat angles P-C4'-P energy: -11.512
tors. eta vs tors. theta energy: -20.027
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: 8
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -247.405156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.405156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.838145 (E_RNA)
where:
Base-Base interactions energy: -168.529
where: short stacking energy: -68.524
Base-Backbone interact. energy: 1.218
local terms energy: -80.527296
where:
bonds (distance) C4'-P energy: -18.060
bonds (distance) P-C4' energy: -18.012
flat angles C4'-P-C4' energy: -19.171
flat angles P-C4'-P energy: -8.473
tors. eta vs tors. theta energy: -16.811
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: 1
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -354.257433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.257433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.304462 (E_RNA)
where:
Base-Base interactions energy: -254.164
where: short stacking energy: -96.496
Base-Backbone interact. energy: 0.573
local terms energy: -100.713514
where:
bonds (distance) C4'-P energy: -19.773
bonds (distance) P-C4' energy: -21.020
flat angles C4'-P-C4' energy: -21.893
flat angles P-C4'-P energy: -13.763
tors. eta vs tors. theta energy: -24.263
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: 3
=====================================
Write number: 92
Temperature: 0.964286
Total energy: -338.878318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.878318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.183520 (E_RNA)
where:
Base-Base interactions energy: -241.473
where: short stacking energy: -96.686
Base-Backbone interact. energy: -0.549
local terms energy: -97.160933
where:
bonds (distance) C4'-P energy: -17.057
bonds (distance) P-C4' energy: -20.931
flat angles C4'-P-C4' energy: -22.387
flat angles P-C4'-P energy: -13.521
tors. eta vs tors. theta energy: -23.264
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 92
Temperature: 1.028571
Total energy: -327.381866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.381866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.573653 (E_RNA)
where:
Base-Base interactions energy: -232.665
where: short stacking energy: -93.023
Base-Backbone interact. energy: -0.496
local terms energy: -94.412688
where:
bonds (distance) C4'-P energy: -21.202
bonds (distance) P-C4' energy: -15.197
flat angles C4'-P-C4' energy: -23.208
flat angles P-C4'-P energy: -15.072
tors. eta vs tors. theta energy: -19.734
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 92
Temperature: 1.092857
Total energy: -320.998043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.998043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.047398 (E_RNA)
where:
Base-Base interactions energy: -226.777
where: short stacking energy: -90.015
Base-Backbone interact. energy: -0.994
local terms energy: -93.276184
where:
bonds (distance) C4'-P energy: -18.312
bonds (distance) P-C4' energy: -20.059
flat angles C4'-P-C4' energy: -21.796
flat angles P-C4'-P energy: -9.969
tors. eta vs tors. theta energy: -23.141
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 92
Temperature: 1.157143
Total energy: -313.547491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.547491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.556163 (E_RNA)
where:
Base-Base interactions energy: -229.057
where: short stacking energy: -89.357
Base-Backbone interact. energy: -0.234
local terms energy: -84.265192
where:
bonds (distance) C4'-P energy: -17.408
bonds (distance) P-C4' energy: -22.052
flat angles C4'-P-C4' energy: -12.042
flat angles P-C4'-P energy: -12.633
tors. eta vs tors. theta energy: -20.130
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: 5
=====================================
Write number: 92
Temperature: 1.221429
Total energy: -308.584835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.584835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.690446 (E_RNA)
where:
Base-Base interactions energy: -215.824
where: short stacking energy: -90.787
Base-Backbone interact. energy: -1.174
local terms energy: -91.692908
where:
bonds (distance) C4'-P energy: -18.963
bonds (distance) P-C4' energy: -18.569
flat angles C4'-P-C4' energy: -20.749
flat angles P-C4'-P energy: -11.642
tors. eta vs tors. theta energy: -21.770
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: 2
=====================================
Write number: 92
Temperature: 1.285714
Total energy: -288.999079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.999079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.387165 (E_RNA)
where:
Base-Base interactions energy: -202.543
where: short stacking energy: -73.750
Base-Backbone interact. energy: 0.431
local terms energy: -87.275379
where:
bonds (distance) C4'-P energy: -15.539
bonds (distance) P-C4' energy: -12.350
flat angles C4'-P-C4' energy: -22.867
flat angles P-C4'-P energy: -14.975
tors. eta vs tors. theta energy: -21.544
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: 8, replica: 8
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -286.429042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.429042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.518521 (E_RNA)
where:
Base-Base interactions energy: -207.838
where: short stacking energy: -76.401
Base-Backbone interact. energy: -1.387
local terms energy: -77.293443
where:
bonds (distance) C4'-P energy: -12.076
bonds (distance) P-C4' energy: -16.354
flat angles C4'-P-C4' energy: -16.530
flat angles P-C4'-P energy: -10.768
tors. eta vs tors. theta energy: -21.565
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: 1
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -358.879218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.879218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.047727 (E_RNA)
where:
Base-Base interactions energy: -255.058
where: short stacking energy: -99.277
Base-Backbone interact. energy: -0.829
local terms energy: -103.160464
where:
bonds (distance) C4'-P energy: -21.632
bonds (distance) P-C4' energy: -19.063
flat angles C4'-P-C4' energy: -20.678
flat angles P-C4'-P energy: -17.490
tors. eta vs tors. theta energy: -24.297
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 93
Temperature: 0.964286
Total energy: -336.608088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.608088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.671705 (E_RNA)
where:
Base-Base interactions energy: -234.484
where: short stacking energy: -91.992
Base-Backbone interact. energy: -0.442
local terms energy: -101.744895
where:
bonds (distance) C4'-P energy: -20.056
bonds (distance) P-C4' energy: -20.765
flat angles C4'-P-C4' energy: -21.970
flat angles P-C4'-P energy: -13.819
tors. eta vs tors. theta energy: -25.134
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 93
Temperature: 1.028571
Total energy: -338.886259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.886259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.018297 (E_RNA)
where:
Base-Base interactions energy: -244.550
where: short stacking energy: -99.777
Base-Backbone interact. energy: -0.145
local terms energy: -94.323968
where:
bonds (distance) C4'-P energy: -16.507
bonds (distance) P-C4' energy: -18.596
flat angles C4'-P-C4' energy: -20.951
flat angles P-C4'-P energy: -15.450
tors. eta vs tors. theta energy: -22.820
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 93
Temperature: 1.092857
Total energy: -315.678180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.678180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.718426 (E_RNA)
where:
Base-Base interactions energy: -214.944
where: short stacking energy: -84.970
Base-Backbone interact. energy: -1.093
local terms energy: -99.681673
where:
bonds (distance) C4'-P energy: -20.301
bonds (distance) P-C4' energy: -18.642
flat angles C4'-P-C4' energy: -20.108
flat angles P-C4'-P energy: -15.053
tors. eta vs tors. theta energy: -25.578
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 93
Temperature: 1.157143
Total energy: -316.298362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.298362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.306220 (E_RNA)
where:
Base-Base interactions energy: -228.581
where: short stacking energy: -84.046
Base-Backbone interact. energy: -1.170
local terms energy: -86.555593
where:
bonds (distance) C4'-P energy: -20.352
bonds (distance) P-C4' energy: -19.343
flat angles C4'-P-C4' energy: -18.538
flat angles P-C4'-P energy: -6.748
tors. eta vs tors. theta energy: -21.575
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 93
Temperature: 1.221429
Total energy: -318.818204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.818204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.283966 (E_RNA)
where:
Base-Base interactions energy: -238.992
where: short stacking energy: -93.306
Base-Backbone interact. energy: -0.634
local terms energy: -79.657027
where:
bonds (distance) C4'-P energy: -10.631
bonds (distance) P-C4' energy: -19.517
flat angles C4'-P-C4' energy: -15.055
flat angles P-C4'-P energy: -11.046
tors. eta vs tors. theta energy: -23.409
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: 7, replica: 2
=====================================
Write number: 93
Temperature: 1.285714
Total energy: -288.550267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.550267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.641637 (E_RNA)
where:
Base-Base interactions energy: -210.297
where: short stacking energy: -76.585
Base-Backbone interact. energy: -0.390
local terms energy: -77.954864
where:
bonds (distance) C4'-P energy: -12.925
bonds (distance) P-C4' energy: -19.321
flat angles C4'-P-C4' energy: -14.761
flat angles P-C4'-P energy: -13.115
tors. eta vs tors. theta energy: -17.833
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -277.701557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.701557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.794141 (E_RNA)
where:
Base-Base interactions energy: -198.075
where: short stacking energy: -69.257
Base-Backbone interact. energy: 0.630
local terms energy: -80.348567
where:
bonds (distance) C4'-P energy: -12.715
bonds (distance) P-C4' energy: -17.306
flat angles C4'-P-C4' energy: -19.740
flat angles P-C4'-P energy: -15.528
tors. eta vs tors. theta energy: -15.060
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -369.205179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.205179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.320082 (E_RNA)
where:
Base-Base interactions energy: -265.642
where: short stacking energy: -105.992
Base-Backbone interact. energy: 0.559
local terms energy: -104.237014
where:
bonds (distance) C4'-P energy: -20.891
bonds (distance) P-C4' energy: -18.205
flat angles C4'-P-C4' energy: -23.704
flat angles P-C4'-P energy: -15.755
tors. eta vs tors. theta energy: -25.682
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 94
Temperature: 0.964286
Total energy: -339.955879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.955879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.124313 (E_RNA)
where:
Base-Base interactions energy: -249.389
where: short stacking energy: -92.176
Base-Backbone interact. energy: -0.161
local terms energy: -90.574165
where:
bonds (distance) C4'-P energy: -19.094
bonds (distance) P-C4' energy: -19.523
flat angles C4'-P-C4' energy: -16.990
flat angles P-C4'-P energy: -13.487
tors. eta vs tors. theta energy: -21.480
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: 94
Temperature: 1.028571
Total energy: -340.501081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.501081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.506260 (E_RNA)
where:
Base-Base interactions energy: -250.924
where: short stacking energy: -96.069
Base-Backbone interact. energy: -0.644
local terms energy: -88.937805
where:
bonds (distance) C4'-P energy: -15.807
bonds (distance) P-C4' energy: -14.979
flat angles C4'-P-C4' energy: -19.879
flat angles P-C4'-P energy: -16.692
tors. eta vs tors. theta energy: -21.581
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 94
Temperature: 1.092857
Total energy: -314.707978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.707978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.753185 (E_RNA)
where:
Base-Base interactions energy: -222.897
where: short stacking energy: -77.920
Base-Backbone interact. energy: -0.770
local terms energy: -91.085753
where:
bonds (distance) C4'-P energy: -17.747
bonds (distance) P-C4' energy: -19.189
flat angles C4'-P-C4' energy: -20.862
flat angles P-C4'-P energy: -16.491
tors. eta vs tors. theta energy: -16.797
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: 94
Temperature: 1.157143
Total energy: -319.231957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.231957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.400636 (E_RNA)
where:
Base-Base interactions energy: -232.493
where: short stacking energy: -84.142
Base-Backbone interact. energy: -1.056
local terms energy: -85.851342
where:
bonds (distance) C4'-P energy: -17.873
bonds (distance) P-C4' energy: -18.642
flat angles C4'-P-C4' energy: -22.005
flat angles P-C4'-P energy: -8.697
tors. eta vs tors. theta energy: -18.634
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: 4
=====================================
Write number: 94
Temperature: 1.221429
Total energy: -306.950398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.950398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.187076 (E_RNA)
where:
Base-Base interactions energy: -223.921
where: short stacking energy: -82.778
Base-Backbone interact. energy: -0.509
local terms energy: -82.757296
where:
bonds (distance) C4'-P energy: -16.872
bonds (distance) P-C4' energy: -15.533
flat angles C4'-P-C4' energy: -17.562
flat angles P-C4'-P energy: -10.910
tors. eta vs tors. theta energy: -21.881
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 94
Temperature: 1.285714
Total energy: -295.160440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.160440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.160440 (E_RNA)
where:
Base-Base interactions energy: -219.875
where: short stacking energy: -84.807
Base-Backbone interact. energy: 1.335
local terms energy: -76.620439
where:
bonds (distance) C4'-P energy: -13.517
bonds (distance) P-C4' energy: -11.771
flat angles C4'-P-C4' energy: -13.774
flat angles P-C4'-P energy: -15.340
tors. eta vs tors. theta energy: -22.218
Dist. restrs. and SS energy: 0.000 (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: 8
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -288.434261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.434261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.565432 (E_RNA)
where:
Base-Base interactions energy: -208.000
where: short stacking energy: -71.072
Base-Backbone interact. energy: -0.633
local terms energy: -79.932188
where:
bonds (distance) C4'-P energy: -17.011
bonds (distance) P-C4' energy: -18.076
flat angles C4'-P-C4' energy: -18.218
flat angles P-C4'-P energy: -7.834
tors. eta vs tors. theta energy: -18.794
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -350.097556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.097556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.181940 (E_RNA)
where:
Base-Base interactions energy: -252.913
where: short stacking energy: -105.911
Base-Backbone interact. energy: -0.031
local terms energy: -97.238606
where:
bonds (distance) C4'-P energy: -17.596
bonds (distance) P-C4' energy: -13.206
flat angles C4'-P-C4' energy: -21.942
flat angles P-C4'-P energy: -16.716
tors. eta vs tors. theta energy: -27.777
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 95
Temperature: 0.964286
Total energy: -333.904828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.904828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.046852 (E_RNA)
where:
Base-Base interactions energy: -245.114
where: short stacking energy: -96.177
Base-Backbone interact. energy: 1.858
local terms energy: -90.790546
where:
bonds (distance) C4'-P energy: -18.151
bonds (distance) P-C4' energy: -20.072
flat angles C4'-P-C4' energy: -14.239
flat angles P-C4'-P energy: -14.424
tors. eta vs tors. theta energy: -23.904
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 95
Temperature: 1.028571
Total energy: -335.011291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.011291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.125381 (E_RNA)
where:
Base-Base interactions energy: -243.070
where: short stacking energy: -96.047
Base-Backbone interact. energy: -0.392
local terms energy: -91.663052
where:
bonds (distance) C4'-P energy: -17.658
bonds (distance) P-C4' energy: -18.386
flat angles C4'-P-C4' energy: -21.482
flat angles P-C4'-P energy: -12.746
tors. eta vs tors. theta energy: -21.391
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: 95
Temperature: 1.092857
Total energy: -330.004192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.004192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.044311 (E_RNA)
where:
Base-Base interactions energy: -236.934
where: short stacking energy: -91.117
Base-Backbone interact. energy: -0.152
local terms energy: -92.957946
where:
bonds (distance) C4'-P energy: -21.486
bonds (distance) P-C4' energy: -14.729
flat angles C4'-P-C4' energy: -19.564
flat angles P-C4'-P energy: -13.221
tors. eta vs tors. theta energy: -23.958
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: 7
=====================================
Write number: 95
Temperature: 1.157143
Total energy: -293.670987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.670987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.333639 (E_RNA)
where:
Base-Base interactions energy: -210.633
where: short stacking energy: -73.559
Base-Backbone interact. energy: -1.159
local terms energy: -82.541514
where:
bonds (distance) C4'-P energy: -16.359
bonds (distance) P-C4' energy: -21.331
flat angles C4'-P-C4' energy: -19.818
flat angles P-C4'-P energy: -11.763
tors. eta vs tors. theta energy: -13.271
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: 6, replica: 4
=====================================
Write number: 95
Temperature: 1.221429
Total energy: -299.381231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.381231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.849227 (E_RNA)
where:
Base-Base interactions energy: -224.950
where: short stacking energy: -81.903
Base-Backbone interact. energy: 1.583
local terms energy: -76.482364
where:
bonds (distance) C4'-P energy: -11.683
bonds (distance) P-C4' energy: -17.122
flat angles C4'-P-C4' energy: -19.465
flat angles P-C4'-P energy: -8.189
tors. eta vs tors. theta energy: -20.023
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 95
Temperature: 1.285714
Total energy: -287.688091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.688091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.975041 (E_RNA)
where:
Base-Base interactions energy: -209.152
where: short stacking energy: -81.535
Base-Backbone interact. energy: -0.448
local terms energy: -78.374428
where:
bonds (distance) C4'-P energy: -15.517
bonds (distance) P-C4' energy: -14.625
flat angles C4'-P-C4' energy: -19.623
flat angles P-C4'-P energy: -10.402
tors. eta vs tors. theta energy: -18.206
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: 8
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -289.460736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.460736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.895880 (E_RNA)
where:
Base-Base interactions energy: -205.491
where: short stacking energy: -90.773
Base-Backbone interact. energy: -0.511
local terms energy: -83.893757
where:
bonds (distance) C4'-P energy: -14.674
bonds (distance) P-C4' energy: -21.249
flat angles C4'-P-C4' energy: -14.274
flat angles P-C4'-P energy: -12.484
tors. eta vs tors. theta energy: -21.213
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: 1, replica: 1
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -351.314780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.314780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.518407 (E_RNA)
where:
Base-Base interactions energy: -259.578
where: short stacking energy: -103.839
Base-Backbone interact. energy: 1.412
local terms energy: -93.351710
where:
bonds (distance) C4'-P energy: -16.345
bonds (distance) P-C4' energy: -20.816
flat angles C4'-P-C4' energy: -22.878
flat angles P-C4'-P energy: -9.125
tors. eta vs tors. theta energy: -24.188
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 96
Temperature: 0.964286
Total energy: -344.378206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.378206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.526486 (E_RNA)
where:
Base-Base interactions energy: -244.620
where: short stacking energy: -95.333
Base-Backbone interact. energy: -0.225
local terms energy: -99.681774
where:
bonds (distance) C4'-P energy: -23.752
bonds (distance) P-C4' energy: -21.025
flat angles C4'-P-C4' energy: -18.530
flat angles P-C4'-P energy: -11.317
tors. eta vs tors. theta energy: -25.057
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: 96
Temperature: 1.028571
Total energy: -330.487035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.487035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.656060 (E_RNA)
where:
Base-Base interactions energy: -235.447
where: short stacking energy: -93.029
Base-Backbone interact. energy: -0.835
local terms energy: -94.373335
where:
bonds (distance) C4'-P energy: -19.272
bonds (distance) P-C4' energy: -15.416
flat angles C4'-P-C4' energy: -20.527
flat angles P-C4'-P energy: -15.428
tors. eta vs tors. theta energy: -23.729
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 96
Temperature: 1.092857
Total energy: -319.270586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.270586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.324527 (E_RNA)
where:
Base-Base interactions energy: -230.471
where: short stacking energy: -86.361
Base-Backbone interact. energy: -0.526
local terms energy: -88.327658
where:
bonds (distance) C4'-P energy: -16.022
bonds (distance) P-C4' energy: -18.345
flat angles C4'-P-C4' energy: -19.980
flat angles P-C4'-P energy: -13.060
tors. eta vs tors. theta energy: -20.921
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 96
Temperature: 1.157143
Total energy: -318.242098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.242098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.578234 (E_RNA)
where:
Base-Base interactions energy: -214.782
where: short stacking energy: -85.670
Base-Backbone interact. energy: -0.777
local terms energy: -103.018803
where:
bonds (distance) C4'-P energy: -18.445
bonds (distance) P-C4' energy: -23.445
flat angles C4'-P-C4' energy: -20.429
flat angles P-C4'-P energy: -16.597
tors. eta vs tors. theta energy: -24.103
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: 96
Temperature: 1.221429
Total energy: -287.748921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.748921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.298157 (E_RNA)
where:
Base-Base interactions energy: -201.228
where: short stacking energy: -79.192
Base-Backbone interact. energy: 1.745
local terms energy: -88.815061
where:
bonds (distance) C4'-P energy: -17.325
bonds (distance) P-C4' energy: -19.141
flat angles C4'-P-C4' energy: -18.766
flat angles P-C4'-P energy: -12.401
tors. eta vs tors. theta energy: -21.182
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: 7, replica: 2
=====================================
Write number: 96
Temperature: 1.285714
Total energy: -305.856341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.856341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.867589 (E_RNA)
where:
Base-Base interactions energy: -217.629
where: short stacking energy: -87.685
Base-Backbone interact. energy: -0.673
local terms energy: -87.565722
where:
bonds (distance) C4'-P energy: -12.687
bonds (distance) P-C4' energy: -19.936
flat angles C4'-P-C4' energy: -21.162
flat angles P-C4'-P energy: -10.207
tors. eta vs tors. theta energy: -23.575
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -282.229744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.229744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.493633 (E_RNA)
where:
Base-Base interactions energy: -206.269
where: short stacking energy: -76.294
Base-Backbone interact. energy: -0.977
local terms energy: -75.248148
where:
bonds (distance) C4'-P energy: -9.447
bonds (distance) P-C4' energy: -16.153
flat angles C4'-P-C4' energy: -16.781
flat angles P-C4'-P energy: -12.320
tors. eta vs tors. theta energy: -20.547
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -360.608600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.608600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.608600 (E_RNA)
where:
Base-Base interactions energy: -259.167
where: short stacking energy: -103.707
Base-Backbone interact. energy: 3.371
local terms energy: -104.812299
where:
bonds (distance) C4'-P energy: -19.674
bonds (distance) P-C4' energy: -20.918
flat angles C4'-P-C4' energy: -22.319
flat angles P-C4'-P energy: -15.018
tors. eta vs tors. theta energy: -26.882
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: 3
=====================================
Write number: 97
Temperature: 0.964286
Total energy: -340.102723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.102723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.119808 (E_RNA)
where:
Base-Base interactions energy: -247.916
where: short stacking energy: -104.966
Base-Backbone interact. energy: -0.330
local terms energy: -91.874011
where:
bonds (distance) C4'-P energy: -15.531
bonds (distance) P-C4' energy: -18.350
flat angles C4'-P-C4' energy: -20.555
flat angles P-C4'-P energy: -12.685
tors. eta vs tors. theta energy: -24.753
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: 6
=====================================
Write number: 97
Temperature: 1.028571
Total energy: -326.379488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.379488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.441793 (E_RNA)
where:
Base-Base interactions energy: -235.433
where: short stacking energy: -97.557
Base-Backbone interact. energy: -2.070
local terms energy: -88.939374
where:
bonds (distance) C4'-P energy: -15.161
bonds (distance) P-C4' energy: -16.824
flat angles C4'-P-C4' energy: -20.424
flat angles P-C4'-P energy: -12.971
tors. eta vs tors. theta energy: -23.559
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: 97
Temperature: 1.092857
Total energy: -321.147304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.147304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.489386 (E_RNA)
where:
Base-Base interactions energy: -238.616
where: short stacking energy: -89.734
Base-Backbone interact. energy: -0.609
local terms energy: -82.264472
where:
bonds (distance) C4'-P energy: -17.023
bonds (distance) P-C4' energy: -10.531
flat angles C4'-P-C4' energy: -19.488
flat angles P-C4'-P energy: -15.378
tors. eta vs tors. theta energy: -19.846
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: 4
=====================================
Write number: 97
Temperature: 1.157143
Total energy: -321.230091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.230091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.342233 (E_RNA)
where:
Base-Base interactions energy: -232.018
where: short stacking energy: -89.728
Base-Backbone interact. energy: -0.368
local terms energy: -88.956104
where:
bonds (distance) C4'-P energy: -16.914
bonds (distance) P-C4' energy: -15.416
flat angles C4'-P-C4' energy: -23.980
flat angles P-C4'-P energy: -13.485
tors. eta vs tors. theta energy: -19.161
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 97
Temperature: 1.221429
Total energy: -297.244890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.244890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.279945 (E_RNA)
where:
Base-Base interactions energy: -222.528
where: short stacking energy: -80.301
Base-Backbone interact. energy: -0.632
local terms energy: -74.120176
where:
bonds (distance) C4'-P energy: -4.910
bonds (distance) P-C4' energy: -15.213
flat angles C4'-P-C4' energy: -18.900
flat angles P-C4'-P energy: -10.001
tors. eta vs tors. theta energy: -25.096
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: 97
Temperature: 1.285714
Total energy: -292.977641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.977641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.031463 (E_RNA)
where:
Base-Base interactions energy: -217.689
where: short stacking energy: -76.610
Base-Backbone interact. energy: -0.373
local terms energy: -74.969374
where:
bonds (distance) C4'-P energy: -11.357
bonds (distance) P-C4' energy: -17.192
flat angles C4'-P-C4' energy: -19.155
flat angles P-C4'-P energy: -7.179
tors. eta vs tors. theta energy: -20.085
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: 8
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -270.962255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.962255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.997068 (E_RNA)
where:
Base-Base interactions energy: -193.753
where: short stacking energy: -77.245
Base-Backbone interact. energy: -0.261
local terms energy: -76.983424
where:
bonds (distance) C4'-P energy: -15.919
bonds (distance) P-C4' energy: -19.319
flat angles C4'-P-C4' energy: -15.134
flat angles P-C4'-P energy: -6.838
tors. eta vs tors. theta energy: -19.772
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: 1
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -351.890673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.890673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.892671 (E_RNA)
where:
Base-Base interactions energy: -259.103
where: short stacking energy: -99.394
Base-Backbone interact. energy: 0.027
local terms energy: -92.816358
where:
bonds (distance) C4'-P energy: -15.982
bonds (distance) P-C4' energy: -17.339
flat angles C4'-P-C4' energy: -21.612
flat angles P-C4'-P energy: -11.431
tors. eta vs tors. theta energy: -26.452
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: 3
=====================================
Write number: 98
Temperature: 0.964286
Total energy: -341.366854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.366854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.536412 (E_RNA)
where:
Base-Base interactions energy: -239.575
where: short stacking energy: -98.667
Base-Backbone interact. energy: -0.427
local terms energy: -101.534362
where:
bonds (distance) C4'-P energy: -17.733
bonds (distance) P-C4' energy: -18.882
flat angles C4'-P-C4' energy: -23.274
flat angles P-C4'-P energy: -14.453
tors. eta vs tors. theta energy: -27.193
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: 6
=====================================
Write number: 98
Temperature: 1.028571
Total energy: -332.677123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.677123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.677986 (E_RNA)
where:
Base-Base interactions energy: -240.814
where: short stacking energy: -100.755
Base-Backbone interact. energy: -0.633
local terms energy: -91.230573
where:
bonds (distance) C4'-P energy: -15.153
bonds (distance) P-C4' energy: -20.553
flat angles C4'-P-C4' energy: -18.004
flat angles P-C4'-P energy: -14.906
tors. eta vs tors. theta energy: -22.615
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 98
Temperature: 1.092857
Total energy: -325.762241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.762241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.817115 (E_RNA)
where:
Base-Base interactions energy: -228.275
where: short stacking energy: -86.701
Base-Backbone interact. energy: -1.012
local terms energy: -96.530518
where:
bonds (distance) C4'-P energy: -20.887
bonds (distance) P-C4' energy: -20.743
flat angles C4'-P-C4' energy: -22.290
flat angles P-C4'-P energy: -11.430
tors. eta vs tors. theta energy: -21.181
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: 2
=====================================
Write number: 98
Temperature: 1.157143
Total energy: -307.598660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.598660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.939169 (E_RNA)
where:
Base-Base interactions energy: -228.934
where: short stacking energy: -83.808
Base-Backbone interact. energy: -0.458
local terms energy: -78.546807
where:
bonds (distance) C4'-P energy: -10.948
bonds (distance) P-C4' energy: -17.470
flat angles C4'-P-C4' energy: -19.769
flat angles P-C4'-P energy: -8.223
tors. eta vs tors. theta energy: -22.137
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 98
Temperature: 1.221429
Total energy: -309.607360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.607360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.737601 (E_RNA)
where:
Base-Base interactions energy: -221.596
where: short stacking energy: -84.684
Base-Backbone interact. energy: -0.906
local terms energy: -87.235752
where:
bonds (distance) C4'-P energy: -18.581
bonds (distance) P-C4' energy: -16.496
flat angles C4'-P-C4' energy: -17.422
flat angles P-C4'-P energy: -12.914
tors. eta vs tors. theta energy: -21.824
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 98
Temperature: 1.285714
Total energy: -302.388488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.388488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.639184 (E_RNA)
where:
Base-Base interactions energy: -220.819
where: short stacking energy: -83.900
Base-Backbone interact. energy: -0.483
local terms energy: -81.337628
where:
bonds (distance) C4'-P energy: -14.223
bonds (distance) P-C4' energy: -10.949
flat angles C4'-P-C4' energy: -18.624
flat angles P-C4'-P energy: -14.379
tors. eta vs tors. theta energy: -23.163
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -284.760485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.760485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.931822 (E_RNA)
where:
Base-Base interactions energy: -206.075
where: short stacking energy: -78.168
Base-Backbone interact. energy: 0.112
local terms energy: -78.968568
where:
bonds (distance) C4'-P energy: -21.015
bonds (distance) P-C4' energy: -12.443
flat angles C4'-P-C4' energy: -11.580
flat angles P-C4'-P energy: -18.070
tors. eta vs tors. theta energy: -15.860
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -362.288238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.288238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.415309 (E_RNA)
where:
Base-Base interactions energy: -260.417
where: short stacking energy: -105.846
Base-Backbone interact. energy: 0.247
local terms energy: -102.244957
where:
bonds (distance) C4'-P energy: -19.191
bonds (distance) P-C4' energy: -18.106
flat angles C4'-P-C4' energy: -20.196
flat angles P-C4'-P energy: -16.795
tors. eta vs tors. theta energy: -27.957
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: 3
=====================================
Write number: 99
Temperature: 0.964286
Total energy: -334.100802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.100802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.186549 (E_RNA)
where:
Base-Base interactions energy: -238.623
where: short stacking energy: -91.573
Base-Backbone interact. energy: -0.066
local terms energy: -95.497689
where:
bonds (distance) C4'-P energy: -17.560
bonds (distance) P-C4' energy: -16.642
flat angles C4'-P-C4' energy: -21.029
flat angles P-C4'-P energy: -16.143
tors. eta vs tors. theta energy: -24.124
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: 99
Temperature: 1.028571
Total energy: -327.833139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.833139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.016051 (E_RNA)
where:
Base-Base interactions energy: -232.415
where: short stacking energy: -91.337
Base-Backbone interact. energy: -0.516
local terms energy: -95.085850
where:
bonds (distance) C4'-P energy: -20.047
bonds (distance) P-C4' energy: -17.134
flat angles C4'-P-C4' energy: -22.660
flat angles P-C4'-P energy: -11.624
tors. eta vs tors. theta energy: -23.620
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 99
Temperature: 1.092857
Total energy: -327.880161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.880161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.892088 (E_RNA)
where:
Base-Base interactions energy: -235.147
where: short stacking energy: -85.980
Base-Backbone interact. energy: 1.026
local terms energy: -93.770939
where:
bonds (distance) C4'-P energy: -18.888
bonds (distance) P-C4' energy: -13.510
flat angles C4'-P-C4' energy: -20.962
flat angles P-C4'-P energy: -14.381
tors. eta vs tors. theta energy: -26.031
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: 99
Temperature: 1.157143
Total energy: -320.100002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.100002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.436187 (E_RNA)
where:
Base-Base interactions energy: -222.777
where: short stacking energy: -87.373
Base-Backbone interact. energy: -0.231
local terms energy: -97.428290
where:
bonds (distance) C4'-P energy: -18.803
bonds (distance) P-C4' energy: -16.881
flat angles C4'-P-C4' energy: -22.003
flat angles P-C4'-P energy: -16.696
tors. eta vs tors. theta energy: -23.044
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: 99
Temperature: 1.221429
Total energy: -308.242461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.242461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.413985 (E_RNA)
where:
Base-Base interactions energy: -215.630
where: short stacking energy: -79.058
Base-Backbone interact. energy: -1.362
local terms energy: -91.422177
where:
bonds (distance) C4'-P energy: -19.221
bonds (distance) P-C4' energy: -15.225
flat angles C4'-P-C4' energy: -21.581
flat angles P-C4'-P energy: -15.201
tors. eta vs tors. theta energy: -20.193
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: 4
=====================================
Write number: 99
Temperature: 1.285714
Total energy: -285.125024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.125024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.206878 (E_RNA)
where:
Base-Base interactions energy: -206.891
where: short stacking energy: -91.434
Base-Backbone interact. energy: -0.216
local terms energy: -78.099036
where:
bonds (distance) C4'-P energy: -13.013
bonds (distance) P-C4' energy: -16.559
flat angles C4'-P-C4' energy: -16.383
flat angles P-C4'-P energy: -12.987
tors. eta vs tors. theta energy: -19.158
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: 8
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -275.203214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.203214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.357699 (E_RNA)
where:
Base-Base interactions energy: -201.074
where: short stacking energy: -73.467
Base-Backbone interact. energy: -0.156
local terms energy: -74.127878
where:
bonds (distance) C4'-P energy: -20.261
bonds (distance) P-C4' energy: -15.876
flat angles C4'-P-C4' energy: -13.023
flat angles P-C4'-P energy: -9.255
tors. eta vs tors. theta energy: -15.713
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -352.646037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.646037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.711272 (E_RNA)
where:
Base-Base interactions energy: -250.331
where: short stacking energy: -99.814
Base-Backbone interact. energy: 1.508
local terms energy: -103.888736
where:
bonds (distance) C4'-P energy: -22.639
bonds (distance) P-C4' energy: -19.409
flat angles C4'-P-C4' energy: -21.734
flat angles P-C4'-P energy: -14.482
tors. eta vs tors. theta energy: -25.624
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 100
Temperature: 0.964286
Total energy: -348.577798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.577798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.584153 (E_RNA)
where:
Base-Base interactions energy: -240.381
where: short stacking energy: -97.910
Base-Backbone interact. energy: -1.006
local terms energy: -107.197162
where:
bonds (distance) C4'-P energy: -21.272
bonds (distance) P-C4' energy: -23.611
flat angles C4'-P-C4' energy: -22.040
flat angles P-C4'-P energy: -13.687
tors. eta vs tors. theta energy: -26.587
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: 6
=====================================
Write number: 100
Temperature: 1.028571
Total energy: -322.508587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.508587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.554213 (E_RNA)
where:
Base-Base interactions energy: -233.375
where: short stacking energy: -91.743
Base-Backbone interact. energy: 0.745
local terms energy: -89.923720
where:
bonds (distance) C4'-P energy: -18.718
bonds (distance) P-C4' energy: -16.545
flat angles C4'-P-C4' energy: -19.817
flat angles P-C4'-P energy: -12.720
tors. eta vs tors. theta energy: -22.124
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: 100
Temperature: 1.092857
Total energy: -318.807555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.807555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.189313 (E_RNA)
where:
Base-Base interactions energy: -234.167
where: short stacking energy: -90.689
Base-Backbone interact. energy: 2.116
local terms energy: -87.138673
where:
bonds (distance) C4'-P energy: -14.748
bonds (distance) P-C4' energy: -18.608
flat angles C4'-P-C4' energy: -17.403
flat angles P-C4'-P energy: -12.368
tors. eta vs tors. theta energy: -24.010
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 100
Temperature: 1.157143
Total energy: -314.633088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.633088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.696159 (E_RNA)
where:
Base-Base interactions energy: -231.235
where: short stacking energy: -94.706
Base-Backbone interact. energy: -0.143
local terms energy: -83.318002
where:
bonds (distance) C4'-P energy: -16.159
bonds (distance) P-C4' energy: -11.865
flat angles C4'-P-C4' energy: -18.621
flat angles P-C4'-P energy: -9.796
tors. eta vs tors. theta energy: -26.876
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: 5
=====================================
Write number: 100
Temperature: 1.221429
Total energy: -304.349953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.349953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.581884 (E_RNA)
where:
Base-Base interactions energy: -215.236
where: short stacking energy: -88.627
Base-Backbone interact. energy: -0.536
local terms energy: -88.810084
where:
bonds (distance) C4'-P energy: -18.975
bonds (distance) P-C4' energy: -19.722
flat angles C4'-P-C4' energy: -18.261
flat angles P-C4'-P energy: -10.491
tors. eta vs tors. theta energy: -21.361
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 100
Temperature: 1.285714
Total energy: -296.304426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.304426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.599007 (E_RNA)
where:
Base-Base interactions energy: -211.983
where: short stacking energy: -80.694
Base-Backbone interact. energy: -0.703
local terms energy: -83.913282
where:
bonds (distance) C4'-P energy: -18.108
bonds (distance) P-C4' energy: -19.811
flat angles C4'-P-C4' energy: -16.176
flat angles P-C4'-P energy: -9.305
tors. eta vs tors. theta energy: -20.513
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -297.444399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.444399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.802195 (E_RNA)
where:
Base-Base interactions energy: -222.725
where: short stacking energy: -89.084
Base-Backbone interact. energy: -0.459
local terms energy: -74.618053
where:
bonds (distance) C4'-P energy: -9.856
bonds (distance) P-C4' energy: -13.276
flat angles C4'-P-C4' energy: -18.444
flat angles P-C4'-P energy: -10.799
tors. eta vs tors. theta energy: -22.244
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: 1, replica: 1
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -343.510907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.510907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.553729 (E_RNA)
where:
Base-Base interactions energy: -241.140
where: short stacking energy: -92.355
Base-Backbone interact. energy: 0.976
local terms energy: -103.390496
where:
bonds (distance) C4'-P energy: -20.518
bonds (distance) P-C4' energy: -21.621
flat angles C4'-P-C4' energy: -21.856
flat angles P-C4'-P energy: -14.698
tors. eta vs tors. theta energy: -24.697
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 101
Temperature: 0.964286
Total energy: -340.736184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.736184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.926639 (E_RNA)
where:
Base-Base interactions energy: -238.845
where: short stacking energy: -98.604
Base-Backbone interact. energy: -0.901
local terms energy: -101.180996
where:
bonds (distance) C4'-P energy: -19.430
bonds (distance) P-C4' energy: -21.249
flat angles C4'-P-C4' energy: -19.631
flat angles P-C4'-P energy: -15.468
tors. eta vs tors. theta energy: -25.402
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: 6
=====================================
Write number: 101
Temperature: 1.028571
Total energy: -316.725081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.725081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.760518 (E_RNA)
where:
Base-Base interactions energy: -225.606
where: short stacking energy: -89.562
Base-Backbone interact. energy: 0.392
local terms energy: -91.546710
where:
bonds (distance) C4'-P energy: -18.750
bonds (distance) P-C4' energy: -15.050
flat angles C4'-P-C4' energy: -19.434
flat angles P-C4'-P energy: -16.248
tors. eta vs tors. theta energy: -22.064
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 101
Temperature: 1.092857
Total energy: -332.397746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.397746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.481198 (E_RNA)
where:
Base-Base interactions energy: -241.717
where: short stacking energy: -96.404
Base-Backbone interact. energy: -0.857
local terms energy: -89.907458
where:
bonds (distance) C4'-P energy: -18.830
bonds (distance) P-C4' energy: -19.636
flat angles C4'-P-C4' energy: -18.219
flat angles P-C4'-P energy: -8.632
tors. eta vs tors. theta energy: -24.591
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 101
Temperature: 1.157143
Total energy: -306.884876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.884876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.971701 (E_RNA)
where:
Base-Base interactions energy: -220.335
where: short stacking energy: -84.875
Base-Backbone interact. energy: -1.655
local terms energy: -84.981375
where:
bonds (distance) C4'-P energy: -14.823
bonds (distance) P-C4' energy: -14.478
flat angles C4'-P-C4' energy: -20.258
flat angles P-C4'-P energy: -16.056
tors. eta vs tors. theta energy: -19.367
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: 101
Temperature: 1.221429
Total energy: -305.410848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.410848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.531322 (E_RNA)
where:
Base-Base interactions energy: -212.129
where: short stacking energy: -83.727
Base-Backbone interact. energy: -0.536
local terms energy: -92.866041
where:
bonds (distance) C4'-P energy: -15.850
bonds (distance) P-C4' energy: -21.635
flat angles C4'-P-C4' energy: -20.684
flat angles P-C4'-P energy: -12.549
tors. eta vs tors. theta energy: -22.148
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 101
Temperature: 1.285714
Total energy: -305.844592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.844592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.052343 (E_RNA)
where:
Base-Base interactions energy: -224.048
where: short stacking energy: -85.569
Base-Backbone interact. energy: 0.198
local terms energy: -82.202299
where:
bonds (distance) C4'-P energy: -11.092
bonds (distance) P-C4' energy: -17.228
flat angles C4'-P-C4' energy: -21.720
flat angles P-C4'-P energy: -12.395
tors. eta vs tors. theta energy: -19.767
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: 4
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -301.917328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.917328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.117750 (E_RNA)
where:
Base-Base interactions energy: -224.020
where: short stacking energy: -87.038
Base-Backbone interact. energy: 0.510
local terms energy: -78.608166
where:
bonds (distance) C4'-P energy: -12.963
bonds (distance) P-C4' energy: -13.899
flat angles C4'-P-C4' energy: -19.808
flat angles P-C4'-P energy: -9.069
tors. eta vs tors. theta energy: -22.868
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -348.542276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.542276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.542276 (E_RNA)
where:
Base-Base interactions energy: -250.356
where: short stacking energy: -98.746
Base-Backbone interact. energy: -0.171
local terms energy: -98.015215
where:
bonds (distance) C4'-P energy: -21.025
bonds (distance) P-C4' energy: -20.906
flat angles C4'-P-C4' energy: -18.866
flat angles P-C4'-P energy: -13.613
tors. eta vs tors. theta energy: -23.605
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 102
Temperature: 0.964286
Total energy: -328.882172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.882172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.922539 (E_RNA)
where:
Base-Base interactions energy: -243.707
where: short stacking energy: -103.559
Base-Backbone interact. energy: -0.561
local terms energy: -84.654582
where:
bonds (distance) C4'-P energy: -19.059
bonds (distance) P-C4' energy: -17.280
flat angles C4'-P-C4' energy: -13.869
flat angles P-C4'-P energy: -10.524
tors. eta vs tors. theta energy: -23.923
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: 6
=====================================
Write number: 102
Temperature: 1.028571
Total energy: -323.569160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.569160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.605584 (E_RNA)
where:
Base-Base interactions energy: -231.572
where: short stacking energy: -92.004
Base-Backbone interact. energy: -0.363
local terms energy: -91.669948
where:
bonds (distance) C4'-P energy: -20.713
bonds (distance) P-C4' energy: -19.681
flat angles C4'-P-C4' energy: -17.252
flat angles P-C4'-P energy: -11.582
tors. eta vs tors. theta energy: -22.442
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 102
Temperature: 1.092857
Total energy: -323.228492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.228492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.380694 (E_RNA)
where:
Base-Base interactions energy: -238.685
where: short stacking energy: -95.605
Base-Backbone interact. energy: -0.320
local terms energy: -84.375263
where:
bonds (distance) C4'-P energy: -17.983
bonds (distance) P-C4' energy: -11.956
flat angles C4'-P-C4' energy: -21.294
flat angles P-C4'-P energy: -13.060
tors. eta vs tors. theta energy: -20.083
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 102
Temperature: 1.157143
Total energy: -307.841248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.841248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.987762 (E_RNA)
where:
Base-Base interactions energy: -214.841
where: short stacking energy: -84.587
Base-Backbone interact. energy: -1.040
local terms energy: -92.107545
where:
bonds (distance) C4'-P energy: -16.280
bonds (distance) P-C4' energy: -20.319
flat angles C4'-P-C4' energy: -20.938
flat angles P-C4'-P energy: -11.610
tors. eta vs tors. theta energy: -22.961
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 102
Temperature: 1.221429
Total energy: -292.042294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.042294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.355873 (E_RNA)
where:
Base-Base interactions energy: -207.684
where: short stacking energy: -83.182
Base-Backbone interact. energy: -0.419
local terms energy: -84.253166
where:
bonds (distance) C4'-P energy: -15.114
bonds (distance) P-C4' energy: -15.110
flat angles C4'-P-C4' energy: -15.867
flat angles P-C4'-P energy: -15.675
tors. eta vs tors. theta energy: -22.487
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 102
Temperature: 1.285714
Total energy: -291.535367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.535367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.700804 (E_RNA)
where:
Base-Base interactions energy: -211.322
where: short stacking energy: -84.652
Base-Backbone interact. energy: -0.356
local terms energy: -80.022251
where:
bonds (distance) C4'-P energy: -13.414
bonds (distance) P-C4' energy: -16.926
flat angles C4'-P-C4' energy: -17.203
flat angles P-C4'-P energy: -14.712
tors. eta vs tors. theta energy: -17.768
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -291.693183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.693183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.959587 (E_RNA)
where:
Base-Base interactions energy: -210.837
where: short stacking energy: -75.475
Base-Backbone interact. energy: -0.678
local terms energy: -80.444483
where:
bonds (distance) C4'-P energy: -16.159
bonds (distance) P-C4' energy: -15.176
flat angles C4'-P-C4' energy: -18.584
flat angles P-C4'-P energy: -13.403
tors. eta vs tors. theta energy: -17.122
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: 1
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -353.741212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.741212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.872967 (E_RNA)
where:
Base-Base interactions energy: -253.866
where: short stacking energy: -103.874
Base-Backbone interact. energy: 1.917
local terms energy: -101.923750
where:
bonds (distance) C4'-P energy: -17.700
bonds (distance) P-C4' energy: -19.650
flat angles C4'-P-C4' energy: -18.890
flat angles P-C4'-P energy: -17.879
tors. eta vs tors. theta energy: -27.805
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 103
Temperature: 0.964286
Total energy: -338.977038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.977038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.984393 (E_RNA)
where:
Base-Base interactions energy: -245.931
where: short stacking energy: -88.651
Base-Backbone interact. energy: -0.795
local terms energy: -92.258993
where:
bonds (distance) C4'-P energy: -17.747
bonds (distance) P-C4' energy: -21.938
flat angles C4'-P-C4' energy: -21.181
flat angles P-C4'-P energy: -11.820
tors. eta vs tors. theta energy: -19.574
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: 6
=====================================
Write number: 103
Temperature: 1.028571
Total energy: -319.242751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.242751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.400609 (E_RNA)
where:
Base-Base interactions energy: -227.394
where: short stacking energy: -88.843
Base-Backbone interact. energy: 0.029
local terms energy: -92.035948
where:
bonds (distance) C4'-P energy: -17.003
bonds (distance) P-C4' energy: -20.833
flat angles C4'-P-C4' energy: -19.633
flat angles P-C4'-P energy: -12.986
tors. eta vs tors. theta energy: -21.581
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: 2
=====================================
Write number: 103
Temperature: 1.092857
Total energy: -337.238817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.238817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.328682 (E_RNA)
where:
Base-Base interactions energy: -245.834
where: short stacking energy: -98.051
Base-Backbone interact. energy: -0.578
local terms energy: -90.917005
where:
bonds (distance) C4'-P energy: -19.426
bonds (distance) P-C4' energy: -19.788
flat angles C4'-P-C4' energy: -18.948
flat angles P-C4'-P energy: -10.629
tors. eta vs tors. theta energy: -22.127
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 103
Temperature: 1.157143
Total energy: -310.677245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.677245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.943363 (E_RNA)
where:
Base-Base interactions energy: -220.224
where: short stacking energy: -80.306
Base-Backbone interact. energy: -0.460
local terms energy: -90.259547
where:
bonds (distance) C4'-P energy: -20.109
bonds (distance) P-C4' energy: -20.700
flat angles C4'-P-C4' energy: -16.098
flat angles P-C4'-P energy: -14.555
tors. eta vs tors. theta energy: -18.797
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 103
Temperature: 1.221429
Total energy: -297.841695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.841695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.190677 (E_RNA)
where:
Base-Base interactions energy: -221.137
where: short stacking energy: -84.882
Base-Backbone interact. energy: 1.166
local terms energy: -78.220011
where:
bonds (distance) C4'-P energy: -8.575
bonds (distance) P-C4' energy: -16.389
flat angles C4'-P-C4' energy: -20.903
flat angles P-C4'-P energy: -10.184
tors. eta vs tors. theta energy: -22.170
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: 5
=====================================
Write number: 103
Temperature: 1.285714
Total energy: -294.746327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.746327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.031595 (E_RNA)
where:
Base-Base interactions energy: -208.342
where: short stacking energy: -70.575
Base-Backbone interact. energy: -0.152
local terms energy: -86.537800
where:
bonds (distance) C4'-P energy: -12.984
bonds (distance) P-C4' energy: -16.588
flat angles C4'-P-C4' energy: -21.446
flat angles P-C4'-P energy: -16.354
tors. eta vs tors. theta energy: -19.166
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: 8, replica: 8
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -283.345913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.345913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.728455 (E_RNA)
where:
Base-Base interactions energy: -201.156
where: short stacking energy: -75.495
Base-Backbone interact. energy: -0.825
local terms energy: -81.747605
where:
bonds (distance) C4'-P energy: -14.594
bonds (distance) P-C4' energy: -17.792
flat angles C4'-P-C4' energy: -18.063
flat angles P-C4'-P energy: -11.990
tors. eta vs tors. theta energy: -19.308
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -348.324288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.324288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.372791 (E_RNA)
where:
Base-Base interactions energy: -245.937
where: short stacking energy: -99.889
Base-Backbone interact. energy: -0.973
local terms energy: -101.463103
where:
bonds (distance) C4'-P energy: -19.359
bonds (distance) P-C4' energy: -19.031
flat angles C4'-P-C4' energy: -21.861
flat angles P-C4'-P energy: -15.355
tors. eta vs tors. theta energy: -25.857
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 104
Temperature: 0.964286
Total energy: -351.453752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.453752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.477505 (E_RNA)
where:
Base-Base interactions energy: -245.046
where: short stacking energy: -101.210
Base-Backbone interact. energy: 1.266
local terms energy: -107.696867
where:
bonds (distance) C4'-P energy: -20.432
bonds (distance) P-C4' energy: -20.448
flat angles C4'-P-C4' energy: -21.126
flat angles P-C4'-P energy: -17.544
tors. eta vs tors. theta energy: -28.148
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: 104
Temperature: 1.028571
Total energy: -331.372601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.372601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.422162 (E_RNA)
where:
Base-Base interactions energy: -237.901
where: short stacking energy: -86.051
Base-Backbone interact. energy: 0.211
local terms energy: -93.731347
where:
bonds (distance) C4'-P energy: -19.753
bonds (distance) P-C4' energy: -22.881
flat angles C4'-P-C4' energy: -18.011
flat angles P-C4'-P energy: -11.284
tors. eta vs tors. theta energy: -21.801
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 104
Temperature: 1.092857
Total energy: -318.586049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.586049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.739957 (E_RNA)
where:
Base-Base interactions energy: -230.109
where: short stacking energy: -92.147
Base-Backbone interact. energy: -0.515
local terms energy: -88.115997
where:
bonds (distance) C4'-P energy: -12.333
bonds (distance) P-C4' energy: -17.684
flat angles C4'-P-C4' energy: -22.166
flat angles P-C4'-P energy: -13.498
tors. eta vs tors. theta energy: -22.435
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: 4
=====================================
Write number: 104
Temperature: 1.157143
Total energy: -321.481242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.481242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.584470 (E_RNA)
where:
Base-Base interactions energy: -228.564
where: short stacking energy: -91.436
Base-Backbone interact. energy: -1.744
local terms energy: -91.276830
where:
bonds (distance) C4'-P energy: -17.988
bonds (distance) P-C4' energy: -11.919
flat angles C4'-P-C4' energy: -21.783
flat angles P-C4'-P energy: -14.336
tors. eta vs tors. theta energy: -25.252
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: 7
=====================================
Write number: 104
Temperature: 1.221429
Total energy: -305.507799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.507799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.915407 (E_RNA)
where:
Base-Base interactions energy: -222.211
where: short stacking energy: -84.724
Base-Backbone interact. energy: -0.505
local terms energy: -83.199238
where:
bonds (distance) C4'-P energy: -18.775
bonds (distance) P-C4' energy: -15.156
flat angles C4'-P-C4' energy: -22.840
flat angles P-C4'-P energy: -5.166
tors. eta vs tors. theta energy: -21.262
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: 7, replica: 5
=====================================
Write number: 104
Temperature: 1.285714
Total energy: -308.384233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.384233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.646385 (E_RNA)
where:
Base-Base interactions energy: -221.129
where: short stacking energy: -91.004
Base-Backbone interact. energy: -1.550
local terms energy: -85.966805
where:
bonds (distance) C4'-P energy: -15.206
bonds (distance) P-C4' energy: -18.159
flat angles C4'-P-C4' energy: -19.517
flat angles P-C4'-P energy: -10.880
tors. eta vs tors. theta energy: -22.204
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -262.878128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.878128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.938006 (E_RNA)
where:
Base-Base interactions energy: -183.909
where: short stacking energy: -69.007
Base-Backbone interact. energy: -0.387
local terms energy: -78.642177
where:
bonds (distance) C4'-P energy: -20.148
bonds (distance) P-C4' energy: -16.336
flat angles C4'-P-C4' energy: -19.929
flat angles P-C4'-P energy: -11.320
tors. eta vs tors. theta energy: -10.909
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -353.300702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.300702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.349282 (E_RNA)
where:
Base-Base interactions energy: -254.650
where: short stacking energy: -96.022
Base-Backbone interact. energy: -0.908
local terms energy: -97.791240
where:
bonds (distance) C4'-P energy: -19.459
bonds (distance) P-C4' energy: -21.407
flat angles C4'-P-C4' energy: -21.394
flat angles P-C4'-P energy: -13.936
tors. eta vs tors. theta energy: -21.594
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 105
Temperature: 0.964286
Total energy: -354.466484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.466484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.485408 (E_RNA)
where:
Base-Base interactions energy: -251.461
where: short stacking energy: -100.668
Base-Backbone interact. energy: 3.262
local terms energy: -106.287187
where:
bonds (distance) C4'-P energy: -19.293
bonds (distance) P-C4' energy: -18.672
flat angles C4'-P-C4' energy: -21.170
flat angles P-C4'-P energy: -16.243
tors. eta vs tors. theta energy: -30.909
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: 105
Temperature: 1.028571
Total energy: -326.954210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.954210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.127045 (E_RNA)
where:
Base-Base interactions energy: -230.080
where: short stacking energy: -96.689
Base-Backbone interact. energy: -0.538
local terms energy: -96.509161
where:
bonds (distance) C4'-P energy: -17.456
bonds (distance) P-C4' energy: -19.059
flat angles C4'-P-C4' energy: -22.267
flat angles P-C4'-P energy: -14.758
tors. eta vs tors. theta energy: -22.970
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 105
Temperature: 1.092857
Total energy: -327.653511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.653511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.814199 (E_RNA)
where:
Base-Base interactions energy: -234.740
where: short stacking energy: -101.353
Base-Backbone interact. energy: 0.000
local terms energy: -93.074424
where:
bonds (distance) C4'-P energy: -16.544
bonds (distance) P-C4' energy: -21.884
flat angles C4'-P-C4' energy: -15.577
flat angles P-C4'-P energy: -14.040
tors. eta vs tors. theta energy: -25.030
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 105
Temperature: 1.157143
Total energy: -320.281824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.281824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.283269 (E_RNA)
where:
Base-Base interactions energy: -232.505
where: short stacking energy: -94.369
Base-Backbone interact. energy: -0.034
local terms energy: -87.744185
where:
bonds (distance) C4'-P energy: -20.164
bonds (distance) P-C4' energy: -10.534
flat angles C4'-P-C4' energy: -19.499
flat angles P-C4'-P energy: -12.273
tors. eta vs tors. theta energy: -25.274
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: 7
=====================================
Write number: 105
Temperature: 1.221429
Total energy: -317.096537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.096537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.250527 (E_RNA)
where:
Base-Base interactions energy: -230.612
where: short stacking energy: -95.225
Base-Backbone interact. energy: 0.084
local terms energy: -86.722423
where:
bonds (distance) C4'-P energy: -19.814
bonds (distance) P-C4' energy: -18.086
flat angles C4'-P-C4' energy: -22.362
flat angles P-C4'-P energy: -3.512
tors. eta vs tors. theta energy: -22.948
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: 5
=====================================
Write number: 105
Temperature: 1.285714
Total energy: -301.406539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.406539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.428010 (E_RNA)
where:
Base-Base interactions energy: -215.760
where: short stacking energy: -81.560
Base-Backbone interact. energy: -0.699
local terms energy: -84.969063
where:
bonds (distance) C4'-P energy: -11.482
bonds (distance) P-C4' energy: -15.314
flat angles C4'-P-C4' energy: -20.540
flat angles P-C4'-P energy: -15.765
tors. eta vs tors. theta energy: -21.868
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -282.718807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.718807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.934846 (E_RNA)
where:
Base-Base interactions energy: -204.454
where: short stacking energy: -80.117
Base-Backbone interact. energy: -0.125
local terms energy: -78.355757
where:
bonds (distance) C4'-P energy: -15.998
bonds (distance) P-C4' energy: -14.945
flat angles C4'-P-C4' energy: -16.098
flat angles P-C4'-P energy: -10.311
tors. eta vs tors. theta energy: -21.004
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -360.010227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.010227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.075953 (E_RNA)
where:
Base-Base interactions energy: -261.368
where: short stacking energy: -102.684
Base-Backbone interact. energy: -0.239
local terms energy: -98.469542
where:
bonds (distance) C4'-P energy: -21.221
bonds (distance) P-C4' energy: -19.233
flat angles C4'-P-C4' energy: -21.497
flat angles P-C4'-P energy: -13.211
tors. eta vs tors. theta energy: -23.308
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: 106
Temperature: 0.964286
Total energy: -333.246757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.246757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.394429 (E_RNA)
where:
Base-Base interactions energy: -237.588
where: short stacking energy: -100.537
Base-Backbone interact. energy: -0.705
local terms energy: -95.101164
where:
bonds (distance) C4'-P energy: -21.479
bonds (distance) P-C4' energy: -14.032
flat angles C4'-P-C4' energy: -20.051
flat angles P-C4'-P energy: -15.276
tors. eta vs tors. theta energy: -24.263
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 106
Temperature: 1.028571
Total energy: -328.150833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.150833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.218140 (E_RNA)
where:
Base-Base interactions energy: -226.201
where: short stacking energy: -96.107
Base-Backbone interact. energy: -1.370
local terms energy: -100.647283
where:
bonds (distance) C4'-P energy: -19.541
bonds (distance) P-C4' energy: -20.489
flat angles C4'-P-C4' energy: -22.166
flat angles P-C4'-P energy: -17.122
tors. eta vs tors. theta energy: -21.330
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 106
Temperature: 1.092857
Total energy: -317.801186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.801186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.892962 (E_RNA)
where:
Base-Base interactions energy: -227.776
where: short stacking energy: -96.132
Base-Backbone interact. energy: -0.221
local terms energy: -89.895272
where:
bonds (distance) C4'-P energy: -18.086
bonds (distance) P-C4' energy: -16.504
flat angles C4'-P-C4' energy: -18.337
flat angles P-C4'-P energy: -15.975
tors. eta vs tors. theta energy: -20.993
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 106
Temperature: 1.157143
Total energy: -303.064229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.064229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.283235 (E_RNA)
where:
Base-Base interactions energy: -222.894
where: short stacking energy: -88.896
Base-Backbone interact. energy: -0.727
local terms energy: -79.661518
where:
bonds (distance) C4'-P energy: -14.557
bonds (distance) P-C4' energy: -19.738
flat angles C4'-P-C4' energy: -20.579
flat angles P-C4'-P energy: -5.695
tors. eta vs tors. theta energy: -19.093
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: 106
Temperature: 1.221429
Total energy: -301.636262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.636262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.982446 (E_RNA)
where:
Base-Base interactions energy: -214.621
where: short stacking energy: -80.667
Base-Backbone interact. energy: -0.229
local terms energy: -87.132603
where:
bonds (distance) C4'-P energy: -6.420
bonds (distance) P-C4' energy: -22.259
flat angles C4'-P-C4' energy: -19.920
flat angles P-C4'-P energy: -17.187
tors. eta vs tors. theta energy: -21.347
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 106
Temperature: 1.285714
Total energy: -289.542412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.542412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.612425 (E_RNA)
where:
Base-Base interactions energy: -215.624
where: short stacking energy: -81.813
Base-Backbone interact. energy: -0.560
local terms energy: -73.428460
where:
bonds (distance) C4'-P energy: -11.439
bonds (distance) P-C4' energy: -14.935
flat angles C4'-P-C4' energy: -13.363
flat angles P-C4'-P energy: -9.734
tors. eta vs tors. theta energy: -23.957
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: 5
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -289.109318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.109318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.228675 (E_RNA)
where:
Base-Base interactions energy: -208.244
where: short stacking energy: -80.290
Base-Backbone interact. energy: -0.343
local terms energy: -80.642152
where:
bonds (distance) C4'-P energy: -20.056
bonds (distance) P-C4' energy: -16.209
flat angles C4'-P-C4' energy: -17.737
flat angles P-C4'-P energy: -9.222
tors. eta vs tors. theta energy: -17.418
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -355.203283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.203283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.291172 (E_RNA)
where:
Base-Base interactions energy: -251.194
where: short stacking energy: -107.606
Base-Backbone interact. energy: -0.216
local terms energy: -103.880916
where:
bonds (distance) C4'-P energy: -19.679
bonds (distance) P-C4' energy: -22.793
flat angles C4'-P-C4' energy: -19.083
flat angles P-C4'-P energy: -16.605
tors. eta vs tors. theta energy: -25.721
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 107
Temperature: 0.964286
Total energy: -345.916221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.916221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.926149 (E_RNA)
where:
Base-Base interactions energy: -243.567
where: short stacking energy: -100.195
Base-Backbone interact. energy: -0.282
local terms energy: -102.077043
where:
bonds (distance) C4'-P energy: -19.941
bonds (distance) P-C4' energy: -22.496
flat angles C4'-P-C4' energy: -24.418
flat angles P-C4'-P energy: -12.814
tors. eta vs tors. theta energy: -22.409
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 107
Temperature: 1.028571
Total energy: -314.789489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.789489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.841353 (E_RNA)
where:
Base-Base interactions energy: -223.028
where: short stacking energy: -77.717
Base-Backbone interact. energy: 0.290
local terms energy: -92.103831
where:
bonds (distance) C4'-P energy: -22.083
bonds (distance) P-C4' energy: -18.753
flat angles C4'-P-C4' energy: -17.717
flat angles P-C4'-P energy: -13.482
tors. eta vs tors. theta energy: -20.068
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: 4
=====================================
Write number: 107
Temperature: 1.092857
Total energy: -318.511520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.511520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.585828 (E_RNA)
where:
Base-Base interactions energy: -222.896
where: short stacking energy: -91.438
Base-Backbone interact. energy: -1.108
local terms energy: -94.581555
where:
bonds (distance) C4'-P energy: -19.040
bonds (distance) P-C4' energy: -18.436
flat angles C4'-P-C4' energy: -18.746
flat angles P-C4'-P energy: -13.262
tors. eta vs tors. theta energy: -25.097
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 107
Temperature: 1.157143
Total energy: -303.893783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.893783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.023651 (E_RNA)
where:
Base-Base interactions energy: -212.621
where: short stacking energy: -79.891
Base-Backbone interact. energy: -0.070
local terms energy: -91.332306
where:
bonds (distance) C4'-P energy: -21.040
bonds (distance) P-C4' energy: -18.400
flat angles C4'-P-C4' energy: -21.666
flat angles P-C4'-P energy: -11.621
tors. eta vs tors. theta energy: -18.606
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: 8
=====================================
Write number: 107
Temperature: 1.221429
Total energy: -304.617461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.617461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.673884 (E_RNA)
where:
Base-Base interactions energy: -223.282
where: short stacking energy: -82.432
Base-Backbone interact. energy: 0.075
local terms energy: -81.467549
where:
bonds (distance) C4'-P energy: -14.127
bonds (distance) P-C4' energy: -15.986
flat angles C4'-P-C4' energy: -21.695
flat angles P-C4'-P energy: -6.738
tors. eta vs tors. theta energy: -22.920
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: 6
=====================================
Write number: 107
Temperature: 1.285714
Total energy: -292.673174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.673174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.001023 (E_RNA)
where:
Base-Base interactions energy: -211.087
where: short stacking energy: -79.971
Base-Backbone interact. energy: -1.168
local terms energy: -80.746704
where:
bonds (distance) C4'-P energy: -18.043
bonds (distance) P-C4' energy: -14.281
flat angles C4'-P-C4' energy: -13.066
flat angles P-C4'-P energy: -17.927
tors. eta vs tors. theta energy: -17.430
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -291.445150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.445150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.785066 (E_RNA)
where:
Base-Base interactions energy: -210.919
where: short stacking energy: -80.342
Base-Backbone interact. energy: -0.730
local terms energy: -80.136143
where:
bonds (distance) C4'-P energy: -11.291
bonds (distance) P-C4' energy: -16.184
flat angles C4'-P-C4' energy: -15.084
flat angles P-C4'-P energy: -15.464
tors. eta vs tors. theta energy: -22.113
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -348.911600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.911600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.934296 (E_RNA)
where:
Base-Base interactions energy: -255.259
where: short stacking energy: -96.207
Base-Backbone interact. energy: 0.472
local terms energy: -94.147437
where:
bonds (distance) C4'-P energy: -20.789
bonds (distance) P-C4' energy: -14.949
flat angles C4'-P-C4' energy: -22.687
flat angles P-C4'-P energy: -13.889
tors. eta vs tors. theta energy: -21.833
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: 108
Temperature: 0.964286
Total energy: -339.921748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.921748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.020268 (E_RNA)
where:
Base-Base interactions energy: -242.216
where: short stacking energy: -98.307
Base-Backbone interact. energy: 0.391
local terms energy: -98.194823
where:
bonds (distance) C4'-P energy: -19.257
bonds (distance) P-C4' energy: -20.391
flat angles C4'-P-C4' energy: -21.738
flat angles P-C4'-P energy: -13.911
tors. eta vs tors. theta energy: -22.897
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 108
Temperature: 1.028571
Total energy: -317.319853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.319853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.410224 (E_RNA)
where:
Base-Base interactions energy: -220.553
where: short stacking energy: -86.625
Base-Backbone interact. energy: -0.677
local terms energy: -96.180485
where:
bonds (distance) C4'-P energy: -14.176
bonds (distance) P-C4' energy: -22.029
flat angles C4'-P-C4' energy: -21.965
flat angles P-C4'-P energy: -13.511
tors. eta vs tors. theta energy: -24.499
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: 108
Temperature: 1.092857
Total energy: -325.487809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.487809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.680459 (E_RNA)
where:
Base-Base interactions energy: -224.527
where: short stacking energy: -85.013
Base-Backbone interact. energy: -0.499
local terms energy: -100.654525
where:
bonds (distance) C4'-P energy: -21.062
bonds (distance) P-C4' energy: -21.658
flat angles C4'-P-C4' energy: -17.554
flat angles P-C4'-P energy: -14.571
tors. eta vs tors. theta energy: -25.810
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: 8
=====================================
Write number: 108
Temperature: 1.157143
Total energy: -314.669385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.669385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.708299 (E_RNA)
where:
Base-Base interactions energy: -226.749
where: short stacking energy: -82.946
Base-Backbone interact. energy: -0.556
local terms energy: -87.403201
where:
bonds (distance) C4'-P energy: -13.901
bonds (distance) P-C4' energy: -16.354
flat angles C4'-P-C4' energy: -20.110
flat angles P-C4'-P energy: -16.463
tors. eta vs tors. theta energy: -20.574
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: 108
Temperature: 1.221429
Total energy: -306.836891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.836891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.404713 (E_RNA)
where:
Base-Base interactions energy: -213.593
where: short stacking energy: -73.470
Base-Backbone interact. energy: -0.523
local terms energy: -93.288539
where:
bonds (distance) C4'-P energy: -19.541
bonds (distance) P-C4' energy: -19.066
flat angles C4'-P-C4' energy: -22.863
flat angles P-C4'-P energy: -11.619
tors. eta vs tors. theta energy: -20.199
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 108
Temperature: 1.285714
Total energy: -297.453274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.453274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.678613 (E_RNA)
where:
Base-Base interactions energy: -225.319
where: short stacking energy: -87.091
Base-Backbone interact. energy: -0.641
local terms energy: -71.718007
where:
bonds (distance) C4'-P energy: -11.578
bonds (distance) P-C4' energy: -16.615
flat angles C4'-P-C4' energy: -10.697
flat angles P-C4'-P energy: -13.963
tors. eta vs tors. theta energy: -18.865
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: 8, replica: 6
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -294.462789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.462789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.544927 (E_RNA)
where:
Base-Base interactions energy: -213.411
where: short stacking energy: -84.989
Base-Backbone interact. energy: -0.230
local terms energy: -80.903718
where:
bonds (distance) C4'-P energy: -12.765
bonds (distance) P-C4' energy: -16.354
flat angles C4'-P-C4' energy: -17.125
flat angles P-C4'-P energy: -12.033
tors. eta vs tors. theta energy: -22.628
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -364.922568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.922568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.957735 (E_RNA)
where:
Base-Base interactions energy: -261.605
where: short stacking energy: -105.407
Base-Backbone interact. energy: 1.094
local terms energy: -104.446992
where:
bonds (distance) C4'-P energy: -17.815
bonds (distance) P-C4' energy: -19.579
flat angles C4'-P-C4' energy: -22.990
flat angles P-C4'-P energy: -16.992
tors. eta vs tors. theta energy: -27.070
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: 2, replica: 4
=====================================
Write number: 109
Temperature: 0.964286
Total energy: -328.702431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.702431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.728617 (E_RNA)
where:
Base-Base interactions energy: -244.785
where: short stacking energy: -94.987
Base-Backbone interact. energy: -0.668
local terms energy: -83.276333
where:
bonds (distance) C4'-P energy: -16.735
bonds (distance) P-C4' energy: -15.048
flat angles C4'-P-C4' energy: -22.889
flat angles P-C4'-P energy: -7.977
tors. eta vs tors. theta energy: -20.627
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: 109
Temperature: 1.028571
Total energy: -325.144929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.144929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.189102 (E_RNA)
where:
Base-Base interactions energy: -234.975
where: short stacking energy: -89.806
Base-Backbone interact. energy: -0.540
local terms energy: -89.674398
where:
bonds (distance) C4'-P energy: -19.381
bonds (distance) P-C4' energy: -21.039
flat angles C4'-P-C4' energy: -16.637
flat angles P-C4'-P energy: -9.770
tors. eta vs tors. theta energy: -22.847
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 109
Temperature: 1.092857
Total energy: -310.264387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.264387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.354351 (E_RNA)
where:
Base-Base interactions energy: -218.258
where: short stacking energy: -90.973
Base-Backbone interact. energy: -0.766
local terms energy: -91.330758
where:
bonds (distance) C4'-P energy: -20.663
bonds (distance) P-C4' energy: -18.598
flat angles C4'-P-C4' energy: -15.847
flat angles P-C4'-P energy: -13.683
tors. eta vs tors. theta energy: -22.540
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 109
Temperature: 1.157143
Total energy: -305.171033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.171033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.299015 (E_RNA)
where:
Base-Base interactions energy: -224.601
where: short stacking energy: -90.276
Base-Backbone interact. energy: 0.553
local terms energy: -81.250573
where:
bonds (distance) C4'-P energy: -11.410
bonds (distance) P-C4' energy: -18.516
flat angles C4'-P-C4' energy: -21.178
flat angles P-C4'-P energy: -9.695
tors. eta vs tors. theta energy: -20.450
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: 5
=====================================
Write number: 109
Temperature: 1.221429
Total energy: -313.249971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.249971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.423856 (E_RNA)
where:
Base-Base interactions energy: -228.803
where: short stacking energy: -96.148
Base-Backbone interact. energy: -0.906
local terms energy: -83.715170
where:
bonds (distance) C4'-P energy: -10.554
bonds (distance) P-C4' energy: -14.995
flat angles C4'-P-C4' energy: -20.758
flat angles P-C4'-P energy: -15.144
tors. eta vs tors. theta energy: -22.264
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: 7
=====================================
Write number: 109
Temperature: 1.285714
Total energy: -288.963316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.963316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.104889 (E_RNA)
where:
Base-Base interactions energy: -202.861
where: short stacking energy: -76.115
Base-Backbone interact. energy: 1.900
local terms energy: -88.144257
where:
bonds (distance) C4'-P energy: -15.614
bonds (distance) P-C4' energy: -15.823
flat angles C4'-P-C4' energy: -18.251
flat angles P-C4'-P energy: -16.691
tors. eta vs tors. theta energy: -21.765
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: 8, replica: 6
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -277.170282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.170282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.219517 (E_RNA)
where:
Base-Base interactions energy: -202.390
where: short stacking energy: -68.912
Base-Backbone interact. energy: -0.622
local terms energy: -74.207509
where:
bonds (distance) C4'-P energy: -15.385
bonds (distance) P-C4' energy: -15.436
flat angles C4'-P-C4' energy: -17.063
flat angles P-C4'-P energy: -12.915
tors. eta vs tors. theta energy: -13.409
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: 1, replica: 1
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -364.480062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.480062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.497016 (E_RNA)
where:
Base-Base interactions energy: -258.380
where: short stacking energy: -99.646
Base-Backbone interact. energy: 0.849
local terms energy: -106.965922
where:
bonds (distance) C4'-P energy: -19.098
bonds (distance) P-C4' energy: -20.785
flat angles C4'-P-C4' energy: -24.736
flat angles P-C4'-P energy: -16.679
tors. eta vs tors. theta energy: -25.668
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 110
Temperature: 0.964286
Total energy: -334.319676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.319676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.394821 (E_RNA)
where:
Base-Base interactions energy: -238.202
where: short stacking energy: -90.745
Base-Backbone interact. energy: -0.986
local terms energy: -95.206861
where:
bonds (distance) C4'-P energy: -16.462
bonds (distance) P-C4' energy: -19.946
flat angles C4'-P-C4' energy: -21.955
flat angles P-C4'-P energy: -13.641
tors. eta vs tors. theta energy: -23.204
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 110
Temperature: 1.028571
Total energy: -330.619006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.619006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.726991 (E_RNA)
where:
Base-Base interactions energy: -235.722
where: short stacking energy: -96.050
Base-Backbone interact. energy: -0.877
local terms energy: -94.128706
where:
bonds (distance) C4'-P energy: -16.862
bonds (distance) P-C4' energy: -20.721
flat angles C4'-P-C4' energy: -18.219
flat angles P-C4'-P energy: -13.855
tors. eta vs tors. theta energy: -24.471
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 110
Temperature: 1.092857
Total energy: -321.630648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.630648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.630648 (E_RNA)
where:
Base-Base interactions energy: -232.958
where: short stacking energy: -88.609
Base-Backbone interact. energy: 0.331
local terms energy: -89.003285
where:
bonds (distance) C4'-P energy: -21.533
bonds (distance) P-C4' energy: -20.176
flat angles C4'-P-C4' energy: -16.766
flat angles P-C4'-P energy: -10.702
tors. eta vs tors. theta energy: -19.826
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 110
Temperature: 1.157143
Total energy: -311.089922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.089922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.111306 (E_RNA)
where:
Base-Base interactions energy: -220.290
where: short stacking energy: -81.143
Base-Backbone interact. energy: -0.547
local terms energy: -90.273436
where:
bonds (distance) C4'-P energy: -17.579
bonds (distance) P-C4' energy: -21.186
flat angles C4'-P-C4' energy: -17.706
flat angles P-C4'-P energy: -13.853
tors. eta vs tors. theta energy: -19.950
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 110
Temperature: 1.221429
Total energy: -314.005546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.005546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.360533 (E_RNA)
where:
Base-Base interactions energy: -224.032
where: short stacking energy: -91.400
Base-Backbone interact. energy: -0.501
local terms energy: -89.826673
where:
bonds (distance) C4'-P energy: -13.936
bonds (distance) P-C4' energy: -19.419
flat angles C4'-P-C4' energy: -20.636
flat angles P-C4'-P energy: -11.519
tors. eta vs tors. theta energy: -24.318
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: 6
=====================================
Write number: 110
Temperature: 1.285714
Total energy: -287.791695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.791695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.932212 (E_RNA)
where:
Base-Base interactions energy: -200.961
where: short stacking energy: -81.334
Base-Backbone interact. energy: -0.098
local terms energy: -86.873433
where:
bonds (distance) C4'-P energy: -20.845
bonds (distance) P-C4' energy: -20.130
flat angles C4'-P-C4' energy: -16.316
flat angles P-C4'-P energy: -12.611
tors. eta vs tors. theta energy: -16.971
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: 110
Temperature: 1.350000
Total energy: -286.549690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.549690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.720265 (E_RNA)
where:
Base-Base interactions energy: -208.584
where: short stacking energy: -76.613
Base-Backbone interact. energy: 0.376
local terms energy: -78.512106
where:
bonds (distance) C4'-P energy: -13.079
bonds (distance) P-C4' energy: -13.651
flat angles C4'-P-C4' energy: -19.217
flat angles P-C4'-P energy: -9.250
tors. eta vs tors. theta energy: -23.315
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -352.510484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.510484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.652704 (E_RNA)
where:
Base-Base interactions energy: -250.932
where: short stacking energy: -94.912
Base-Backbone interact. energy: 2.200
local terms energy: -103.921173
where:
bonds (distance) C4'-P energy: -20.706
bonds (distance) P-C4' energy: -22.415
flat angles C4'-P-C4' energy: -20.347
flat angles P-C4'-P energy: -15.359
tors. eta vs tors. theta energy: -25.093
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: 111
Temperature: 0.964286
Total energy: -331.974761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.974761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.128857 (E_RNA)
where:
Base-Base interactions energy: -241.777
where: short stacking energy: -93.795
Base-Backbone interact. energy: -0.196
local terms energy: -90.156458
where:
bonds (distance) C4'-P energy: -20.349
bonds (distance) P-C4' energy: -14.923
flat angles C4'-P-C4' energy: -19.392
flat angles P-C4'-P energy: -11.885
tors. eta vs tors. theta energy: -23.607
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 111
Temperature: 1.028571
Total energy: -331.998585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.998585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.071848 (E_RNA)
where:
Base-Base interactions energy: -231.532
where: short stacking energy: -93.717
Base-Backbone interact. energy: -1.304
local terms energy: -99.235613
where:
bonds (distance) C4'-P energy: -18.601
bonds (distance) P-C4' energy: -21.490
flat angles C4'-P-C4' energy: -21.603
flat angles P-C4'-P energy: -12.513
tors. eta vs tors. theta energy: -25.029
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 111
Temperature: 1.092857
Total energy: -315.312322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.312322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.628414 (E_RNA)
where:
Base-Base interactions energy: -216.329
where: short stacking energy: -93.168
Base-Backbone interact. energy: -0.492
local terms energy: -98.807349
where:
bonds (distance) C4'-P energy: -20.336
bonds (distance) P-C4' energy: -17.595
flat angles C4'-P-C4' energy: -21.918
flat angles P-C4'-P energy: -16.334
tors. eta vs tors. theta energy: -22.624
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 111
Temperature: 1.157143
Total energy: -293.852218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.852218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.914237 (E_RNA)
where:
Base-Base interactions energy: -202.525
where: short stacking energy: -74.630
Base-Backbone interact. energy: 0.149
local terms energy: -91.538094
where:
bonds (distance) C4'-P energy: -18.022
bonds (distance) P-C4' energy: -21.937
flat angles C4'-P-C4' energy: -21.677
flat angles P-C4'-P energy: -11.265
tors. eta vs tors. theta energy: -18.637
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 111
Temperature: 1.221429
Total energy: -296.146136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.146136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.754120 (E_RNA)
where:
Base-Base interactions energy: -222.227
where: short stacking energy: -85.685
Base-Backbone interact. energy: -0.145
local terms energy: -74.381822
where:
bonds (distance) C4'-P energy: -14.831
bonds (distance) P-C4' energy: -11.391
flat angles C4'-P-C4' energy: -12.640
flat angles P-C4'-P energy: -14.385
tors. eta vs tors. theta energy: -21.135
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 111
Temperature: 1.285714
Total energy: -296.884638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.884638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.138159 (E_RNA)
where:
Base-Base interactions energy: -214.527
where: short stacking energy: -84.711
Base-Backbone interact. energy: -0.447
local terms energy: -82.164348
where:
bonds (distance) C4'-P energy: -16.247
bonds (distance) P-C4' energy: -15.983
flat angles C4'-P-C4' energy: -18.657
flat angles P-C4'-P energy: -8.469
tors. eta vs tors. theta energy: -22.808
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -272.512723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.512723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.591560 (E_RNA)
where:
Base-Base interactions energy: -201.643
where: short stacking energy: -76.163
Base-Backbone interact. energy: -0.333
local terms energy: -70.615764
where:
bonds (distance) C4'-P energy: -16.525
bonds (distance) P-C4' energy: -13.994
flat angles C4'-P-C4' energy: -14.529
flat angles P-C4'-P energy: -11.984
tors. eta vs tors. theta energy: -13.585
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: 1, replica: 1
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -356.111825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.111825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.179144 (E_RNA)
where:
Base-Base interactions energy: -248.170
where: short stacking energy: -96.342
Base-Backbone interact. energy: -0.063
local terms energy: -107.946681
where:
bonds (distance) C4'-P energy: -20.486
bonds (distance) P-C4' energy: -19.224
flat angles C4'-P-C4' energy: -23.265
flat angles P-C4'-P energy: -16.817
tors. eta vs tors. theta energy: -28.155
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 112
Temperature: 0.964286
Total energy: -338.807528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.807528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.950888 (E_RNA)
where:
Base-Base interactions energy: -244.371
where: short stacking energy: -102.472
Base-Backbone interact. energy: -0.829
local terms energy: -93.751186
where:
bonds (distance) C4'-P energy: -15.806
bonds (distance) P-C4' energy: -15.282
flat angles C4'-P-C4' energy: -23.125
flat angles P-C4'-P energy: -13.874
tors. eta vs tors. theta energy: -25.664
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 112
Temperature: 1.028571
Total energy: -327.028618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.028618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.082683 (E_RNA)
where:
Base-Base interactions energy: -229.776
where: short stacking energy: -83.764
Base-Backbone interact. energy: -0.136
local terms energy: -97.171368
where:
bonds (distance) C4'-P energy: -18.726
bonds (distance) P-C4' energy: -23.280
flat angles C4'-P-C4' energy: -18.235
flat angles P-C4'-P energy: -11.872
tors. eta vs tors. theta energy: -25.059
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: 4
=====================================
Write number: 112
Temperature: 1.092857
Total energy: -335.305192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.305192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.418199 (E_RNA)
where:
Base-Base interactions energy: -232.904
where: short stacking energy: -94.892
Base-Backbone interact. energy: 0.120
local terms energy: -102.633635
where:
bonds (distance) C4'-P energy: -19.306
bonds (distance) P-C4' energy: -22.879
flat angles C4'-P-C4' energy: -20.347
flat angles P-C4'-P energy: -15.945
tors. eta vs tors. theta energy: -24.157
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 112
Temperature: 1.157143
Total energy: -310.701112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.701112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.835824 (E_RNA)
where:
Base-Base interactions energy: -218.001
where: short stacking energy: -80.628
Base-Backbone interact. energy: -0.168
local terms energy: -92.666972
where:
bonds (distance) C4'-P energy: -19.567
bonds (distance) P-C4' energy: -18.009
flat angles C4'-P-C4' energy: -18.758
flat angles P-C4'-P energy: -16.363
tors. eta vs tors. theta energy: -19.970
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 112
Temperature: 1.221429
Total energy: -315.270135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.270135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.419925 (E_RNA)
where:
Base-Base interactions energy: -230.512
where: short stacking energy: -88.844
Base-Backbone interact. energy: -0.703
local terms energy: -84.204127
where:
bonds (distance) C4'-P energy: -9.572
bonds (distance) P-C4' energy: -18.229
flat angles C4'-P-C4' energy: -17.326
flat angles P-C4'-P energy: -14.739
tors. eta vs tors. theta energy: -24.338
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: 3
=====================================
Write number: 112
Temperature: 1.285714
Total energy: -296.596717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.596717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.197799 (E_RNA)
where:
Base-Base interactions energy: -224.986
where: short stacking energy: -85.873
Base-Backbone interact. energy: -0.446
local terms energy: -71.764830
where:
bonds (distance) C4'-P energy: -13.093
bonds (distance) P-C4' energy: -11.191
flat angles C4'-P-C4' energy: -12.366
flat angles P-C4'-P energy: -15.894
tors. eta vs tors. theta energy: -19.220
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -289.493045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.493045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.777271 (E_RNA)
where:
Base-Base interactions energy: -201.786
where: short stacking energy: -71.467
Base-Backbone interact. energy: -1.318
local terms energy: -86.673239
where:
bonds (distance) C4'-P energy: -19.516
bonds (distance) P-C4' energy: -11.691
flat angles C4'-P-C4' energy: -21.174
flat angles P-C4'-P energy: -9.988
tors. eta vs tors. theta energy: -24.305
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: 1
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -354.742909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.742909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.867250 (E_RNA)
where:
Base-Base interactions energy: -253.946
where: short stacking energy: -95.145
Base-Backbone interact. energy: 0.335
local terms energy: -101.255794
where:
bonds (distance) C4'-P energy: -18.444
bonds (distance) P-C4' energy: -21.998
flat angles C4'-P-C4' energy: -20.035
flat angles P-C4'-P energy: -13.887
tors. eta vs tors. theta energy: -26.892
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: 113
Temperature: 0.964286
Total energy: -336.327411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.327411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.394495 (E_RNA)
where:
Base-Base interactions energy: -238.448
where: short stacking energy: -95.249
Base-Backbone interact. energy: 0.937
local terms energy: -98.883469
where:
bonds (distance) C4'-P energy: -16.671
bonds (distance) P-C4' energy: -18.356
flat angles C4'-P-C4' energy: -22.682
flat angles P-C4'-P energy: -14.693
tors. eta vs tors. theta energy: -26.481
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: 8
=====================================
Write number: 113
Temperature: 1.028571
Total energy: -314.996960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.996960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.100656 (E_RNA)
where:
Base-Base interactions energy: -226.241
where: short stacking energy: -88.929
Base-Backbone interact. energy: -0.710
local terms energy: -88.149856
where:
bonds (distance) C4'-P energy: -17.332
bonds (distance) P-C4' energy: -18.160
flat angles C4'-P-C4' energy: -16.586
flat angles P-C4'-P energy: -15.285
tors. eta vs tors. theta energy: -20.788
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: 4
=====================================
Write number: 113
Temperature: 1.092857
Total energy: -334.887122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.887122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.920681 (E_RNA)
where:
Base-Base interactions energy: -238.667
where: short stacking energy: -94.690
Base-Backbone interact. energy: -0.674
local terms energy: -95.579349
where:
bonds (distance) C4'-P energy: -15.370
bonds (distance) P-C4' energy: -20.117
flat angles C4'-P-C4' energy: -22.151
flat angles P-C4'-P energy: -13.263
tors. eta vs tors. theta energy: -24.678
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 113
Temperature: 1.157143
Total energy: -303.839964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.839964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.918099 (E_RNA)
where:
Base-Base interactions energy: -221.216
where: short stacking energy: -87.005
Base-Backbone interact. energy: -0.286
local terms energy: -82.415780
where:
bonds (distance) C4'-P energy: -17.734
bonds (distance) P-C4' energy: -12.152
flat angles C4'-P-C4' energy: -22.089
flat angles P-C4'-P energy: -13.012
tors. eta vs tors. theta energy: -17.429
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: 113
Temperature: 1.221429
Total energy: -301.096895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.096895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.315753 (E_RNA)
where:
Base-Base interactions energy: -217.604
where: short stacking energy: -85.996
Base-Backbone interact. energy: 0.130
local terms energy: -83.841481
where:
bonds (distance) C4'-P energy: -17.885
bonds (distance) P-C4' energy: -17.919
flat angles C4'-P-C4' energy: -14.789
flat angles P-C4'-P energy: -11.649
tors. eta vs tors. theta energy: -21.599
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: 7, replica: 5
=====================================
Write number: 113
Temperature: 1.285714
Total energy: -303.036547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.036547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.304500 (E_RNA)
where:
Base-Base interactions energy: -226.908
where: short stacking energy: -87.178
Base-Backbone interact. energy: 0.034
local terms energy: -76.430165
where:
bonds (distance) C4'-P energy: -16.106
bonds (distance) P-C4' energy: -17.104
flat angles C4'-P-C4' energy: -13.141
flat angles P-C4'-P energy: -6.242
tors. eta vs tors. theta energy: -23.836
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: 113
Temperature: 1.350000
Total energy: -297.793164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.793164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.905429 (E_RNA)
where:
Base-Base interactions energy: -219.307
where: short stacking energy: -80.051
Base-Backbone interact. energy: -0.628
local terms energy: -77.970543
where:
bonds (distance) C4'-P energy: -12.780
bonds (distance) P-C4' energy: -15.160
flat angles C4'-P-C4' energy: -18.809
flat angles P-C4'-P energy: -9.261
tors. eta vs tors. theta energy: -21.961
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: 114
Temperature: 0.900000
Total energy: -362.362155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.362155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.362155 (E_RNA)
where:
Base-Base interactions energy: -261.550
where: short stacking energy: -100.343
Base-Backbone interact. energy: 0.232
local terms energy: -101.044697
where:
bonds (distance) C4'-P energy: -18.002
bonds (distance) P-C4' energy: -18.295
flat angles C4'-P-C4' energy: -21.722
flat angles P-C4'-P energy: -16.200
tors. eta vs tors. theta energy: -26.825
Dist. restrs. and SS energy: 0.000 (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: 114
Temperature: 0.964286
Total energy: -338.850883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.850883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.043889 (E_RNA)
where:
Base-Base interactions energy: -239.817
where: short stacking energy: -99.179
Base-Backbone interact. energy: -1.194
local terms energy: -98.032826
where:
bonds (distance) C4'-P energy: -15.583
bonds (distance) P-C4' energy: -17.959
flat angles C4'-P-C4' energy: -25.325
flat angles P-C4'-P energy: -16.017
tors. eta vs tors. theta energy: -23.148
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: 4
=====================================
Write number: 114
Temperature: 1.028571
Total energy: -340.884145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.884145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.937523 (E_RNA)
where:
Base-Base interactions energy: -248.306
where: short stacking energy: -94.982
Base-Backbone interact. energy: 1.452
local terms energy: -94.083527
where:
bonds (distance) C4'-P energy: -15.542
bonds (distance) P-C4' energy: -19.586
flat angles C4'-P-C4' energy: -19.100
flat angles P-C4'-P energy: -16.401
tors. eta vs tors. theta energy: -23.455
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: 114
Temperature: 1.092857
Total energy: -322.372244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.372244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.777387 (E_RNA)
where:
Base-Base interactions energy: -232.467
where: short stacking energy: -90.490
Base-Backbone interact. energy: 0.025
local terms energy: -90.335969
where:
bonds (distance) C4'-P energy: -17.812
bonds (distance) P-C4' energy: -15.780
flat angles C4'-P-C4' energy: -19.475
flat angles P-C4'-P energy: -12.413
tors. eta vs tors. theta energy: -24.856
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 114
Temperature: 1.157143
Total energy: -310.163142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.163142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.407521 (E_RNA)
where:
Base-Base interactions energy: -225.678
where: short stacking energy: -95.565
Base-Backbone interact. energy: -0.687
local terms energy: -84.041654
where:
bonds (distance) C4'-P energy: -15.030
bonds (distance) P-C4' energy: -12.190
flat angles C4'-P-C4' energy: -18.091
flat angles P-C4'-P energy: -16.975
tors. eta vs tors. theta energy: -21.756
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 114
Temperature: 1.221429
Total energy: -307.759105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.759105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.955910 (E_RNA)
where:
Base-Base interactions energy: -227.891
where: short stacking energy: -89.102
Base-Backbone interact. energy: -0.550
local terms energy: -79.515081
where:
bonds (distance) C4'-P energy: -11.092
bonds (distance) P-C4' energy: -15.455
flat angles C4'-P-C4' energy: -19.693
flat angles P-C4'-P energy: -11.476
tors. eta vs tors. theta energy: -21.799
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: 7
=====================================
Write number: 114
Temperature: 1.285714
Total energy: -293.275718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.275718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.457048 (E_RNA)
where:
Base-Base interactions energy: -196.329
where: short stacking energy: -69.223
Base-Backbone interact. energy: -1.382
local terms energy: -95.746527
where:
bonds (distance) C4'-P energy: -21.537
bonds (distance) P-C4' energy: -21.140
flat angles C4'-P-C4' energy: -20.073
flat angles P-C4'-P energy: -13.522
tors. eta vs tors. theta energy: -19.474
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -277.943869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.943869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.992399 (E_RNA)
where:
Base-Base interactions energy: -204.536
where: short stacking energy: -72.156
Base-Backbone interact. energy: 1.688
local terms energy: -75.143999
where:
bonds (distance) C4'-P energy: -11.228
bonds (distance) P-C4' energy: -19.660
flat angles C4'-P-C4' energy: -18.824
flat angles P-C4'-P energy: -9.507
tors. eta vs tors. theta energy: -15.924
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: 1, replica: 1
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -357.355048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.355048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.488097 (E_RNA)
where:
Base-Base interactions energy: -257.244
where: short stacking energy: -100.353
Base-Backbone interact. energy: 1.382
local terms energy: -101.625780
where:
bonds (distance) C4'-P energy: -19.036
bonds (distance) P-C4' energy: -21.487
flat angles C4'-P-C4' energy: -21.075
flat angles P-C4'-P energy: -13.189
tors. eta vs tors. theta energy: -26.840
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 115
Temperature: 0.964286
Total energy: -345.105365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.105365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.196061 (E_RNA)
where:
Base-Base interactions energy: -252.522
where: short stacking energy: -95.703
Base-Backbone interact. energy: -0.045
local terms energy: -92.629373
where:
bonds (distance) C4'-P energy: -18.249
bonds (distance) P-C4' energy: -14.530
flat angles C4'-P-C4' energy: -21.973
flat angles P-C4'-P energy: -13.691
tors. eta vs tors. theta energy: -24.187
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: 115
Temperature: 1.028571
Total energy: -328.983931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.983931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.106890 (E_RNA)
where:
Base-Base interactions energy: -240.966
where: short stacking energy: -87.043
Base-Backbone interact. energy: -0.721
local terms energy: -87.420387
where:
bonds (distance) C4'-P energy: -20.246
bonds (distance) P-C4' energy: -16.903
flat angles C4'-P-C4' energy: -14.810
flat angles P-C4'-P energy: -13.235
tors. eta vs tors. theta energy: -22.227
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: 8
=====================================
Write number: 115
Temperature: 1.092857
Total energy: -323.157389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.157389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.415282 (E_RNA)
where:
Base-Base interactions energy: -244.460
where: short stacking energy: -94.403
Base-Backbone interact. energy: -0.420
local terms energy: -78.534870
where:
bonds (distance) C4'-P energy: -8.517
bonds (distance) P-C4' energy: -15.124
flat angles C4'-P-C4' energy: -18.184
flat angles P-C4'-P energy: -15.191
tors. eta vs tors. theta energy: -21.517
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: 3
=====================================
Write number: 115
Temperature: 1.157143
Total energy: -317.504902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.504902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.565093 (E_RNA)
where:
Base-Base interactions energy: -221.045
where: short stacking energy: -91.943
Base-Backbone interact. energy: -0.691
local terms energy: -95.829577
where:
bonds (distance) C4'-P energy: -14.301
bonds (distance) P-C4' energy: -15.458
flat angles C4'-P-C4' energy: -22.533
flat angles P-C4'-P energy: -18.230
tors. eta vs tors. theta energy: -25.307
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 115
Temperature: 1.221429
Total energy: -304.745790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.745790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.959189 (E_RNA)
where:
Base-Base interactions energy: -219.625
where: short stacking energy: -85.467
Base-Backbone interact. energy: -0.385
local terms energy: -84.948730
where:
bonds (distance) C4'-P energy: -20.916
bonds (distance) P-C4' energy: -12.809
flat angles C4'-P-C4' energy: -11.971
flat angles P-C4'-P energy: -17.165
tors. eta vs tors. theta energy: -22.087
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: 7, replica: 7
=====================================
Write number: 115
Temperature: 1.285714
Total energy: -267.822293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.822293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.016949 (E_RNA)
where:
Base-Base interactions energy: -189.852
where: short stacking energy: -80.754
Base-Backbone interact. energy: -0.435
local terms energy: -77.729686
where:
bonds (distance) C4'-P energy: -10.616
bonds (distance) P-C4' energy: -21.694
flat angles C4'-P-C4' energy: -14.149
flat angles P-C4'-P energy: -11.063
tors. eta vs tors. theta energy: -20.208
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: 5
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -290.183733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.183733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.372088 (E_RNA)
where:
Base-Base interactions energy: -214.178
where: short stacking energy: -72.970
Base-Backbone interact. energy: -0.617
local terms energy: -75.577224
where:
bonds (distance) C4'-P energy: -15.583
bonds (distance) P-C4' energy: -11.195
flat angles C4'-P-C4' energy: -18.375
flat angles P-C4'-P energy: -13.171
tors. eta vs tors. theta energy: -17.253
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -336.053566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.053566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.170486 (E_RNA)
where:
Base-Base interactions energy: -237.959
where: short stacking energy: -96.293
Base-Backbone interact. energy: -0.176
local terms energy: -98.035410
where:
bonds (distance) C4'-P energy: -20.866
bonds (distance) P-C4' energy: -19.903
flat angles C4'-P-C4' energy: -21.080
flat angles P-C4'-P energy: -13.545
tors. eta vs tors. theta energy: -22.641
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: 116
Temperature: 0.964286
Total energy: -345.688113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.688113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.762922 (E_RNA)
where:
Base-Base interactions energy: -249.238
where: short stacking energy: -100.846
Base-Backbone interact. energy: -1.279
local terms energy: -95.246159
where:
bonds (distance) C4'-P energy: -17.016
bonds (distance) P-C4' energy: -20.584
flat angles C4'-P-C4' energy: -18.331
flat angles P-C4'-P energy: -12.797
tors. eta vs tors. theta energy: -26.518
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: 116
Temperature: 1.028571
Total energy: -325.896819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.896819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.922633 (E_RNA)
where:
Base-Base interactions energy: -241.773
where: short stacking energy: -94.933
Base-Backbone interact. energy: 0.198
local terms energy: -84.347626
where:
bonds (distance) C4'-P energy: -18.116
bonds (distance) P-C4' energy: -15.906
flat angles C4'-P-C4' energy: -20.930
flat angles P-C4'-P energy: -9.574
tors. eta vs tors. theta energy: -19.821
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: 116
Temperature: 1.092857
Total energy: -325.284638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.284638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.410539 (E_RNA)
where:
Base-Base interactions energy: -236.841
where: short stacking energy: -84.798
Base-Backbone interact. energy: -0.263
local terms energy: -88.306301
where:
bonds (distance) C4'-P energy: -15.550
bonds (distance) P-C4' energy: -20.468
flat angles C4'-P-C4' energy: -18.184
flat angles P-C4'-P energy: -13.233
tors. eta vs tors. theta energy: -20.871
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: 3
=====================================
Write number: 116
Temperature: 1.157143
Total energy: -315.571164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.571164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.735943 (E_RNA)
where:
Base-Base interactions energy: -228.246
where: short stacking energy: -92.638
Base-Backbone interact. energy: -0.518
local terms energy: -86.972373
where:
bonds (distance) C4'-P energy: -10.671
bonds (distance) P-C4' energy: -22.182
flat angles C4'-P-C4' energy: -21.202
flat angles P-C4'-P energy: -9.206
tors. eta vs tors. theta energy: -23.711
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: 116
Temperature: 1.221429
Total energy: -301.901885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.901885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.010378 (E_RNA)
where:
Base-Base interactions energy: -217.707
where: short stacking energy: -87.994
Base-Backbone interact. energy: 1.635
local terms energy: -85.938309
where:
bonds (distance) C4'-P energy: -10.413
bonds (distance) P-C4' energy: -19.635
flat angles C4'-P-C4' energy: -20.273
flat angles P-C4'-P energy: -15.245
tors. eta vs tors. theta energy: -20.372
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 116
Temperature: 1.285714
Total energy: -279.743249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.743249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.991620 (E_RNA)
where:
Base-Base interactions energy: -204.314
where: short stacking energy: -79.047
Base-Backbone interact. energy: -0.285
local terms energy: -75.392349
where:
bonds (distance) C4'-P energy: -10.458
bonds (distance) P-C4' energy: -23.321
flat angles C4'-P-C4' energy: -13.327
flat angles P-C4'-P energy: -9.484
tors. eta vs tors. theta energy: -18.801
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -276.837774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.837774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.231539 (E_RNA)
where:
Base-Base interactions energy: -194.919
where: short stacking energy: -78.368
Base-Backbone interact. energy: -0.204
local terms energy: -82.108360
where:
bonds (distance) C4'-P energy: -14.892
bonds (distance) P-C4' energy: -17.543
flat angles C4'-P-C4' energy: -18.344
flat angles P-C4'-P energy: -13.182
tors. eta vs tors. theta energy: -18.147
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -350.276337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.276337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.326291 (E_RNA)
where:
Base-Base interactions energy: -261.927
where: short stacking energy: -102.860
Base-Backbone interact. energy: -0.191
local terms energy: -88.208662
where:
bonds (distance) C4'-P energy: -19.084
bonds (distance) P-C4' energy: -18.098
flat angles C4'-P-C4' energy: -16.221
flat angles P-C4'-P energy: -11.647
tors. eta vs tors. theta energy: -23.159
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 117
Temperature: 0.964286
Total energy: -340.955801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.955801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.099865 (E_RNA)
where:
Base-Base interactions energy: -242.151
where: short stacking energy: -97.427
Base-Backbone interact. energy: 0.805
local terms energy: -99.754235
where:
bonds (distance) C4'-P energy: -21.619
bonds (distance) P-C4' energy: -21.908
flat angles C4'-P-C4' energy: -18.795
flat angles P-C4'-P energy: -13.623
tors. eta vs tors. theta energy: -23.809
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: 8
=====================================
Write number: 117
Temperature: 1.028571
Total energy: -325.208790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.208790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.289558 (E_RNA)
where:
Base-Base interactions energy: -230.336
where: short stacking energy: -91.095
Base-Backbone interact. energy: 0.243
local terms energy: -95.196758
where:
bonds (distance) C4'-P energy: -18.486
bonds (distance) P-C4' energy: -18.785
flat angles C4'-P-C4' energy: -16.406
flat angles P-C4'-P energy: -19.157
tors. eta vs tors. theta energy: -22.364
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 117
Temperature: 1.092857
Total energy: -319.687090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.687090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.921756 (E_RNA)
where:
Base-Base interactions energy: -229.861
where: short stacking energy: -93.111
Base-Backbone interact. energy: -0.530
local terms energy: -89.530885
where:
bonds (distance) C4'-P energy: -13.766
bonds (distance) P-C4' energy: -19.217
flat angles C4'-P-C4' energy: -19.522
flat angles P-C4'-P energy: -12.038
tors. eta vs tors. theta energy: -24.987
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 117
Temperature: 1.157143
Total energy: -317.894559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.894559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.969270 (E_RNA)
where:
Base-Base interactions energy: -223.806
where: short stacking energy: -87.467
Base-Backbone interact. energy: 1.379
local terms energy: -95.542431
where:
bonds (distance) C4'-P energy: -18.111
bonds (distance) P-C4' energy: -18.209
flat angles C4'-P-C4' energy: -20.655
flat angles P-C4'-P energy: -15.355
tors. eta vs tors. theta energy: -23.214
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 117
Temperature: 1.221429
Total energy: -303.463334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.463334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.465167 (E_RNA)
where:
Base-Base interactions energy: -214.553
where: short stacking energy: -75.824
Base-Backbone interact. energy: -0.273
local terms energy: -88.639034
where:
bonds (distance) C4'-P energy: -19.757
bonds (distance) P-C4' energy: -12.632
flat angles C4'-P-C4' energy: -19.617
flat angles P-C4'-P energy: -16.189
tors. eta vs tors. theta energy: -20.444
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 117
Temperature: 1.285714
Total energy: -300.742337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.742337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.990187 (E_RNA)
where:
Base-Base interactions energy: -224.187
where: short stacking energy: -93.871
Base-Backbone interact. energy: -0.821
local terms energy: -75.981834
where:
bonds (distance) C4'-P energy: -13.216
bonds (distance) P-C4' energy: -11.127
flat angles C4'-P-C4' energy: -16.327
flat angles P-C4'-P energy: -12.659
tors. eta vs tors. theta energy: -22.653
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -293.565542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.565542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.770990 (E_RNA)
where:
Base-Base interactions energy: -222.637
where: short stacking energy: -82.711
Base-Backbone interact. energy: 0.250
local terms energy: -71.383678
where:
bonds (distance) C4'-P energy: -6.466
bonds (distance) P-C4' energy: -14.602
flat angles C4'-P-C4' energy: -14.970
flat angles P-C4'-P energy: -14.093
tors. eta vs tors. theta energy: -21.252
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -354.178193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.178193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.486404 (E_RNA)
where:
Base-Base interactions energy: -250.867
where: short stacking energy: -97.383
Base-Backbone interact. energy: -1.529
local terms energy: -102.090500
where:
bonds (distance) C4'-P energy: -15.920
bonds (distance) P-C4' energy: -21.253
flat angles C4'-P-C4' energy: -23.510
flat angles P-C4'-P energy: -16.334
tors. eta vs tors. theta energy: -25.072
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: 2, replica: 4
=====================================
Write number: 118
Temperature: 0.964286
Total energy: -333.284143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.284143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.520627 (E_RNA)
where:
Base-Base interactions energy: -239.902
where: short stacking energy: -90.734
Base-Backbone interact. energy: -0.367
local terms energy: -93.251473
where:
bonds (distance) C4'-P energy: -14.436
bonds (distance) P-C4' energy: -20.292
flat angles C4'-P-C4' energy: -15.747
flat angles P-C4'-P energy: -16.794
tors. eta vs tors. theta energy: -25.983
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: 3, replica: 2
=====================================
Write number: 118
Temperature: 1.028571
Total energy: -334.454317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.454317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.494500 (E_RNA)
where:
Base-Base interactions energy: -234.801
where: short stacking energy: -95.516
Base-Backbone interact. energy: -0.320
local terms energy: -99.374260
where:
bonds (distance) C4'-P energy: -21.367
bonds (distance) P-C4' energy: -17.902
flat angles C4'-P-C4' energy: -18.675
flat angles P-C4'-P energy: -17.100
tors. eta vs tors. theta energy: -24.330
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 118
Temperature: 1.092857
Total energy: -331.103255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.103255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.300650 (E_RNA)
where:
Base-Base interactions energy: -233.348
where: short stacking energy: -94.100
Base-Backbone interact. energy: 0.076
local terms energy: -98.028218
where:
bonds (distance) C4'-P energy: -17.675
bonds (distance) P-C4' energy: -23.533
flat angles C4'-P-C4' energy: -18.106
flat angles P-C4'-P energy: -14.506
tors. eta vs tors. theta energy: -24.208
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: 118
Temperature: 1.157143
Total energy: -320.598462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.598462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.747469 (E_RNA)
where:
Base-Base interactions energy: -221.798
where: short stacking energy: -86.496
Base-Backbone interact. energy: -0.422
local terms energy: -98.528139
where:
bonds (distance) C4'-P energy: -21.706
bonds (distance) P-C4' energy: -19.233
flat angles C4'-P-C4' energy: -19.377
flat angles P-C4'-P energy: -14.402
tors. eta vs tors. theta energy: -23.810
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 118
Temperature: 1.221429
Total energy: -306.536374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.536374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.853674 (E_RNA)
where:
Base-Base interactions energy: -218.181
where: short stacking energy: -85.913
Base-Backbone interact. energy: -0.275
local terms energy: -88.397477
where:
bonds (distance) C4'-P energy: -19.816
bonds (distance) P-C4' energy: -16.849
flat angles C4'-P-C4' energy: -19.361
flat angles P-C4'-P energy: -9.762
tors. eta vs tors. theta energy: -22.609
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: 118
Temperature: 1.285714
Total energy: -297.920552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.920552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.073199 (E_RNA)
where:
Base-Base interactions energy: -205.586
where: short stacking energy: -82.000
Base-Backbone interact. energy: 2.441
local terms energy: -94.927663
where:
bonds (distance) C4'-P energy: -18.915
bonds (distance) P-C4' energy: -20.133
flat angles C4'-P-C4' energy: -19.264
flat angles P-C4'-P energy: -15.036
tors. eta vs tors. theta energy: -21.579
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: 6
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -292.706618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.706618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.777435 (E_RNA)
where:
Base-Base interactions energy: -202.315
where: short stacking energy: -84.559
Base-Backbone interact. energy: -0.825
local terms energy: -89.637654
where:
bonds (distance) C4'-P energy: -14.773
bonds (distance) P-C4' energy: -18.179
flat angles C4'-P-C4' energy: -20.910
flat angles P-C4'-P energy: -15.433
tors. eta vs tors. theta energy: -20.343
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -349.402702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.402702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.432214 (E_RNA)
where:
Base-Base interactions energy: -250.680
where: short stacking energy: -93.170
Base-Backbone interact. energy: -0.307
local terms energy: -98.445522
where:
bonds (distance) C4'-P energy: -11.887
bonds (distance) P-C4' energy: -21.514
flat angles C4'-P-C4' energy: -23.099
flat angles P-C4'-P energy: -14.974
tors. eta vs tors. theta energy: -26.971
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: 119
Temperature: 0.964286
Total energy: -329.700020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.700020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.838520 (E_RNA)
where:
Base-Base interactions energy: -233.337
where: short stacking energy: -88.453
Base-Backbone interact. energy: -0.416
local terms energy: -96.085822
where:
bonds (distance) C4'-P energy: -18.370
bonds (distance) P-C4' energy: -20.818
flat angles C4'-P-C4' energy: -21.947
flat angles P-C4'-P energy: -10.583
tors. eta vs tors. theta energy: -24.367
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 119
Temperature: 1.028571
Total energy: -333.839451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.839451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.959706 (E_RNA)
where:
Base-Base interactions energy: -242.134
where: short stacking energy: -99.794
Base-Backbone interact. energy: -0.460
local terms energy: -91.364796
where:
bonds (distance) C4'-P energy: -18.934
bonds (distance) P-C4' energy: -17.226
flat angles C4'-P-C4' energy: -15.985
flat angles P-C4'-P energy: -13.322
tors. eta vs tors. theta energy: -25.898
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 119
Temperature: 1.092857
Total energy: -337.548004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.548004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.621111 (E_RNA)
where:
Base-Base interactions energy: -236.653
where: short stacking energy: -91.441
Base-Backbone interact. energy: -0.221
local terms energy: -100.746762
where:
bonds (distance) C4'-P energy: -16.366
bonds (distance) P-C4' energy: -22.149
flat angles C4'-P-C4' energy: -21.670
flat angles P-C4'-P energy: -14.578
tors. eta vs tors. theta energy: -25.984
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: 5
=====================================
Write number: 119
Temperature: 1.157143
Total energy: -306.810425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.810425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.973349 (E_RNA)
where:
Base-Base interactions energy: -219.727
where: short stacking energy: -79.283
Base-Backbone interact. energy: -1.029
local terms energy: -86.216953
where:
bonds (distance) C4'-P energy: -17.625
bonds (distance) P-C4' energy: -18.443
flat angles C4'-P-C4' energy: -18.488
flat angles P-C4'-P energy: -13.344
tors. eta vs tors. theta energy: -18.317
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 119
Temperature: 1.221429
Total energy: -294.362105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.362105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.774075 (E_RNA)
where:
Base-Base interactions energy: -218.281
where: short stacking energy: -79.000
Base-Backbone interact. energy: -0.398
local terms energy: -76.094448
where:
bonds (distance) C4'-P energy: -9.556
bonds (distance) P-C4' energy: -21.768
flat angles C4'-P-C4' energy: -14.498
flat angles P-C4'-P energy: -15.461
tors. eta vs tors. theta energy: -14.811
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 119
Temperature: 1.285714
Total energy: -290.566721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.566721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.133206 (E_RNA)
where:
Base-Base interactions energy: -203.135
where: short stacking energy: -69.322
Base-Backbone interact. energy: -0.471
local terms energy: -87.526856
where:
bonds (distance) C4'-P energy: -13.924
bonds (distance) P-C4' energy: -21.470
flat angles C4'-P-C4' energy: -18.603
flat angles P-C4'-P energy: -11.150
tors. eta vs tors. theta energy: -22.381
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -283.360262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.360262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.844063 (E_RNA)
where:
Base-Base interactions energy: -212.159
where: short stacking energy: -81.222
Base-Backbone interact. energy: 1.580
local terms energy: -73.264850
where:
bonds (distance) C4'-P energy: -9.084
bonds (distance) P-C4' energy: -14.465
flat angles C4'-P-C4' energy: -18.872
flat angles P-C4'-P energy: -9.778
tors. eta vs tors. theta energy: -21.067
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: 1, replica: 1
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -348.691926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.691926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.847240 (E_RNA)
where:
Base-Base interactions energy: -248.161
where: short stacking energy: -100.121
Base-Backbone interact. energy: 0.253
local terms energy: -100.939941
where:
bonds (distance) C4'-P energy: -20.805
bonds (distance) P-C4' energy: -19.319
flat angles C4'-P-C4' energy: -22.762
flat angles P-C4'-P energy: -13.478
tors. eta vs tors. theta energy: -24.577
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: 2
=====================================
Write number: 120
Temperature: 0.964286
Total energy: -336.258233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.258233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.330513 (E_RNA)
where:
Base-Base interactions energy: -233.055
where: short stacking energy: -86.523
Base-Backbone interact. energy: -2.031
local terms energy: -101.244457
where:
bonds (distance) C4'-P energy: -19.365
bonds (distance) P-C4' energy: -23.968
flat angles C4'-P-C4' energy: -18.664
flat angles P-C4'-P energy: -16.017
tors. eta vs tors. theta energy: -23.231
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 120
Temperature: 1.028571
Total energy: -334.318498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.318498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.366505 (E_RNA)
where:
Base-Base interactions energy: -244.962
where: short stacking energy: -93.584
Base-Backbone interact. energy: 1.041
local terms energy: -90.445076
where:
bonds (distance) C4'-P energy: -17.716
bonds (distance) P-C4' energy: -15.451
flat angles C4'-P-C4' energy: -21.248
flat angles P-C4'-P energy: -13.698
tors. eta vs tors. theta energy: -22.332
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: 4
=====================================
Write number: 120
Temperature: 1.092857
Total energy: -324.471973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.471973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.547133 (E_RNA)
where:
Base-Base interactions energy: -229.321
where: short stacking energy: -92.975
Base-Backbone interact. energy: -0.227
local terms energy: -94.999050
where:
bonds (distance) C4'-P energy: -16.443
bonds (distance) P-C4' energy: -19.363
flat angles C4'-P-C4' energy: -20.306
flat angles P-C4'-P energy: -15.321
tors. eta vs tors. theta energy: -23.566
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 120
Temperature: 1.157143
Total energy: -305.625332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.625332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.834637 (E_RNA)
where:
Base-Base interactions energy: -225.943
where: short stacking energy: -91.725
Base-Backbone interact. energy: -0.339
local terms energy: -79.552569
where:
bonds (distance) C4'-P energy: -13.883
bonds (distance) P-C4' energy: -15.183
flat angles C4'-P-C4' energy: -19.360
flat angles P-C4'-P energy: -13.003
tors. eta vs tors. theta energy: -18.125
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: 5
=====================================
Write number: 120
Temperature: 1.221429
Total energy: -303.003794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.003794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.075182 (E_RNA)
where:
Base-Base interactions energy: -221.769
where: short stacking energy: -79.152
Base-Backbone interact. energy: -0.605
local terms energy: -80.701097
where:
bonds (distance) C4'-P energy: -11.595
bonds (distance) P-C4' energy: -15.325
flat angles C4'-P-C4' energy: -18.273
flat angles P-C4'-P energy: -15.484
tors. eta vs tors. theta energy: -20.023
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: 3
=====================================
Write number: 120
Temperature: 1.285714
Total energy: -308.088990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.088990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.329000 (E_RNA)
where:
Base-Base interactions energy: -222.010
where: short stacking energy: -85.419
Base-Backbone interact. energy: 0.290
local terms energy: -86.609160
where:
bonds (distance) C4'-P energy: -18.051
bonds (distance) P-C4' energy: -15.222
flat angles C4'-P-C4' energy: -17.522
flat angles P-C4'-P energy: -14.674
tors. eta vs tors. theta energy: -21.139
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: 120
Temperature: 1.350000
Total energy: -277.524519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.524519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.018324 (E_RNA)
where:
Base-Base interactions energy: -196.752
where: short stacking energy: -75.239
Base-Backbone interact. energy: 0.680
local terms energy: -81.946845
where:
bonds (distance) C4'-P energy: -16.916
bonds (distance) P-C4' energy: -21.078
flat angles C4'-P-C4' energy: -13.415
flat angles P-C4'-P energy: -14.307
tors. eta vs tors. theta energy: -16.231
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -350.153389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.153389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.177763 (E_RNA)
where:
Base-Base interactions energy: -243.627
where: short stacking energy: -105.614
Base-Backbone interact. energy: 0.743
local terms energy: -107.292942
where:
bonds (distance) C4'-P energy: -18.366
bonds (distance) P-C4' energy: -18.321
flat angles C4'-P-C4' energy: -23.697
flat angles P-C4'-P energy: -17.552
tors. eta vs tors. theta energy: -29.357
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 121
Temperature: 0.964286
Total energy: -339.557203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.557203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.728650 (E_RNA)
where:
Base-Base interactions energy: -240.459
where: short stacking energy: -95.984
Base-Backbone interact. energy: -0.474
local terms energy: -98.796036
where:
bonds (distance) C4'-P energy: -16.169
bonds (distance) P-C4' energy: -18.795
flat angles C4'-P-C4' energy: -21.418
flat angles P-C4'-P energy: -18.378
tors. eta vs tors. theta energy: -24.036
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 121
Temperature: 1.028571
Total energy: -321.773985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.773985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.773985 (E_RNA)
where:
Base-Base interactions energy: -230.136
where: short stacking energy: -87.024
Base-Backbone interact. energy: -0.604
local terms energy: -91.033804
where:
bonds (distance) C4'-P energy: -18.781
bonds (distance) P-C4' energy: -15.657
flat angles C4'-P-C4' energy: -20.710
flat angles P-C4'-P energy: -15.066
tors. eta vs tors. theta energy: -20.820
Dist. restrs. and SS energy: 0.000 (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: 121
Temperature: 1.092857
Total energy: -319.249862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.249862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.288331 (E_RNA)
where:
Base-Base interactions energy: -235.258
where: short stacking energy: -95.724
Base-Backbone interact. energy: -0.620
local terms energy: -83.409778
where:
bonds (distance) C4'-P energy: -8.921
bonds (distance) P-C4' energy: -20.506
flat angles C4'-P-C4' energy: -18.196
flat angles P-C4'-P energy: -13.736
tors. eta vs tors. theta energy: -22.051
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 121
Temperature: 1.157143
Total energy: -313.881299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.881299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.909154 (E_RNA)
where:
Base-Base interactions energy: -231.982
where: short stacking energy: -86.522
Base-Backbone interact. energy: 1.836
local terms energy: -83.763602
where:
bonds (distance) C4'-P energy: -13.998
bonds (distance) P-C4' energy: -16.246
flat angles C4'-P-C4' energy: -19.417
flat angles P-C4'-P energy: -11.659
tors. eta vs tors. theta energy: -22.443
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 121
Temperature: 1.221429
Total energy: -304.416359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.416359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.530278 (E_RNA)
where:
Base-Base interactions energy: -225.612
where: short stacking energy: -82.258
Base-Backbone interact. energy: -0.470
local terms energy: -78.448374
where:
bonds (distance) C4'-P energy: -15.627
bonds (distance) P-C4' energy: -17.788
flat angles C4'-P-C4' energy: -17.932
flat angles P-C4'-P energy: -4.211
tors. eta vs tors. theta energy: -22.891
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: 5
=====================================
Write number: 121
Temperature: 1.285714
Total energy: -302.071348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.071348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.332224 (E_RNA)
where:
Base-Base interactions energy: -219.090
where: short stacking energy: -85.061
Base-Backbone interact. energy: -0.994
local terms energy: -82.248142
where:
bonds (distance) C4'-P energy: -12.059
bonds (distance) P-C4' energy: -16.037
flat angles C4'-P-C4' energy: -15.542
flat angles P-C4'-P energy: -13.215
tors. eta vs tors. theta energy: -25.395
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: 8, replica: 6
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -277.452716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.452716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.582557 (E_RNA)
where:
Base-Base interactions energy: -206.293
where: short stacking energy: -70.993
Base-Backbone interact. energy: 0.323
local terms energy: -71.612301
where:
bonds (distance) C4'-P energy: -10.407
bonds (distance) P-C4' energy: -15.980
flat angles C4'-P-C4' energy: -19.093
flat angles P-C4'-P energy: -8.256
tors. eta vs tors. theta energy: -17.877
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -342.691249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.691249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.692991 (E_RNA)
where:
Base-Base interactions energy: -244.583
where: short stacking energy: -101.728
Base-Backbone interact. energy: -0.966
local terms energy: -97.143995
where:
bonds (distance) C4'-P energy: -18.134
bonds (distance) P-C4' energy: -18.774
flat angles C4'-P-C4' energy: -21.068
flat angles P-C4'-P energy: -11.989
tors. eta vs tors. theta energy: -27.178
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: 122
Temperature: 0.964286
Total energy: -346.074830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.074830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.201048 (E_RNA)
where:
Base-Base interactions energy: -250.398
where: short stacking energy: -95.403
Base-Backbone interact. energy: 0.242
local terms energy: -96.045293
where:
bonds (distance) C4'-P energy: -17.756
bonds (distance) P-C4' energy: -18.944
flat angles C4'-P-C4' energy: -19.611
flat angles P-C4'-P energy: -13.676
tors. eta vs tors. theta energy: -26.058
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: 122
Temperature: 1.028571
Total energy: -330.442860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.442860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.665854 (E_RNA)
where:
Base-Base interactions energy: -222.347
where: short stacking energy: -93.308
Base-Backbone interact. energy: -0.906
local terms energy: -107.412728
where:
bonds (distance) C4'-P energy: -22.361
bonds (distance) P-C4' energy: -20.697
flat angles C4'-P-C4' energy: -22.458
flat angles P-C4'-P energy: -17.577
tors. eta vs tors. theta energy: -24.320
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: 2
=====================================
Write number: 122
Temperature: 1.092857
Total energy: -308.962509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.962509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.990136 (E_RNA)
where:
Base-Base interactions energy: -221.945
where: short stacking energy: -76.653
Base-Backbone interact. energy: -0.491
local terms energy: -86.554207
where:
bonds (distance) C4'-P energy: -19.062
bonds (distance) P-C4' energy: -20.274
flat angles C4'-P-C4' energy: -16.055
flat angles P-C4'-P energy: -12.258
tors. eta vs tors. theta energy: -18.906
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 122
Temperature: 1.157143
Total energy: -325.531442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.531442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.625648 (E_RNA)
where:
Base-Base interactions energy: -238.935
where: short stacking energy: -95.524
Base-Backbone interact. energy: -0.309
local terms energy: -86.382276
where:
bonds (distance) C4'-P energy: -18.210
bonds (distance) P-C4' energy: -15.576
flat angles C4'-P-C4' energy: -17.622
flat angles P-C4'-P energy: -12.205
tors. eta vs tors. theta energy: -22.770
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 122
Temperature: 1.221429
Total energy: -299.341677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.341677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.616441 (E_RNA)
where:
Base-Base interactions energy: -217.806
where: short stacking energy: -86.457
Base-Backbone interact. energy: -0.029
local terms energy: -81.780784
where:
bonds (distance) C4'-P energy: -12.690
bonds (distance) P-C4' energy: -20.894
flat angles C4'-P-C4' energy: -15.437
flat angles P-C4'-P energy: -9.859
tors. eta vs tors. theta energy: -22.901
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: 6
=====================================
Write number: 122
Temperature: 1.285714
Total energy: -294.270458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.270458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.414101 (E_RNA)
where:
Base-Base interactions energy: -207.866
where: short stacking energy: -86.936
Base-Backbone interact. energy: 0.085
local terms energy: -86.633099
where:
bonds (distance) C4'-P energy: -17.360
bonds (distance) P-C4' energy: -16.505
flat angles C4'-P-C4' energy: -17.448
flat angles P-C4'-P energy: -11.300
tors. eta vs tors. theta energy: -24.020
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -278.968365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.968365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.154661 (E_RNA)
where:
Base-Base interactions energy: -193.939
where: short stacking energy: -65.669
Base-Backbone interact. energy: 1.066
local terms energy: -86.281874
where:
bonds (distance) C4'-P energy: -20.556
bonds (distance) P-C4' energy: -15.336
flat angles C4'-P-C4' energy: -19.777
flat angles P-C4'-P energy: -12.974
tors. eta vs tors. theta energy: -17.639
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: 1, replica: 8
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -338.815464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.815464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.830617 (E_RNA)
where:
Base-Base interactions energy: -246.923
where: short stacking energy: -100.584
Base-Backbone interact. energy: -1.058
local terms energy: -90.849408
where:
bonds (distance) C4'-P energy: -14.603
bonds (distance) P-C4' energy: -18.629
flat angles C4'-P-C4' energy: -20.413
flat angles P-C4'-P energy: -13.773
tors. eta vs tors. theta energy: -23.432
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: 123
Temperature: 0.964286
Total energy: -343.252065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.252065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.343179 (E_RNA)
where:
Base-Base interactions energy: -244.064
where: short stacking energy: -96.867
Base-Backbone interact. energy: 1.070
local terms energy: -100.348676
where:
bonds (distance) C4'-P energy: -19.273
bonds (distance) P-C4' energy: -16.105
flat angles C4'-P-C4' energy: -21.649
flat angles P-C4'-P energy: -14.698
tors. eta vs tors. theta energy: -28.624
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: 4
=====================================
Write number: 123
Temperature: 1.028571
Total energy: -323.452780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.452780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.479995 (E_RNA)
where:
Base-Base interactions energy: -242.185
where: short stacking energy: -93.181
Base-Backbone interact. energy: -0.342
local terms energy: -80.952921
where:
bonds (distance) C4'-P energy: -13.840
bonds (distance) P-C4' energy: -16.048
flat angles C4'-P-C4' energy: -17.256
flat angles P-C4'-P energy: -12.939
tors. eta vs tors. theta energy: -20.870
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 123
Temperature: 1.092857
Total energy: -323.479188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.479188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.639322 (E_RNA)
where:
Base-Base interactions energy: -229.971
where: short stacking energy: -89.769
Base-Backbone interact. energy: -0.344
local terms energy: -93.324715
where:
bonds (distance) C4'-P energy: -19.471
bonds (distance) P-C4' energy: -19.486
flat angles C4'-P-C4' energy: -18.422
flat angles P-C4'-P energy: -11.991
tors. eta vs tors. theta energy: -23.954
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: 2
=====================================
Write number: 123
Temperature: 1.157143
Total energy: -308.096240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.096240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.194021 (E_RNA)
where:
Base-Base interactions energy: -227.118
where: short stacking energy: -93.520
Base-Backbone interact. energy: -0.620
local terms energy: -80.455274
where:
bonds (distance) C4'-P energy: -15.630
bonds (distance) P-C4' energy: -12.978
flat angles C4'-P-C4' energy: -18.066
flat angles P-C4'-P energy: -11.019
tors. eta vs tors. theta energy: -22.762
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 123
Temperature: 1.221429
Total energy: -295.140198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.140198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.211376 (E_RNA)
where:
Base-Base interactions energy: -220.312
where: short stacking energy: -87.374
Base-Backbone interact. energy: -0.261
local terms energy: -74.637833
where:
bonds (distance) C4'-P energy: -14.563
bonds (distance) P-C4' energy: -19.054
flat angles C4'-P-C4' energy: -16.783
flat angles P-C4'-P energy: -5.811
tors. eta vs tors. theta energy: -18.427
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: 7
=====================================
Write number: 123
Temperature: 1.285714
Total energy: -286.526822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.526822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.911174 (E_RNA)
where:
Base-Base interactions energy: -206.915
where: short stacking energy: -72.313
Base-Backbone interact. energy: -0.338
local terms energy: -79.658527
where:
bonds (distance) C4'-P energy: -17.065
bonds (distance) P-C4' energy: -16.943
flat angles C4'-P-C4' energy: -16.036
flat angles P-C4'-P energy: -12.546
tors. eta vs tors. theta energy: -17.069
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -285.812448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.812448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.885237 (E_RNA)
where:
Base-Base interactions energy: -219.106
where: short stacking energy: -80.356
Base-Backbone interact. energy: 0.171
local terms energy: -66.950709
where:
bonds (distance) C4'-P energy: -11.851
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -17.368
flat angles P-C4'-P energy: -9.750
tors. eta vs tors. theta energy: -19.084
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -349.683198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.683198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.800354 (E_RNA)
where:
Base-Base interactions energy: -248.030
where: short stacking energy: -99.916
Base-Backbone interact. energy: -0.379
local terms energy: -101.391623
where:
bonds (distance) C4'-P energy: -15.933
bonds (distance) P-C4' energy: -17.589
flat angles C4'-P-C4' energy: -22.870
flat angles P-C4'-P energy: -15.163
tors. eta vs tors. theta energy: -29.837
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: 124
Temperature: 0.964286
Total energy: -339.773537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.773537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.025451 (E_RNA)
where:
Base-Base interactions energy: -248.298
where: short stacking energy: -91.665
Base-Backbone interact. energy: -0.549
local terms energy: -91.178547
where:
bonds (distance) C4'-P energy: -22.279
bonds (distance) P-C4' energy: -16.814
flat angles C4'-P-C4' energy: -20.210
flat angles P-C4'-P energy: -11.066
tors. eta vs tors. theta energy: -20.810
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 124
Temperature: 1.028571
Total energy: -325.809376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.809376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.182718 (E_RNA)
where:
Base-Base interactions energy: -235.425
where: short stacking energy: -94.466
Base-Backbone interact. energy: -0.427
local terms energy: -90.330588
where:
bonds (distance) C4'-P energy: -19.750
bonds (distance) P-C4' energy: -16.972
flat angles C4'-P-C4' energy: -14.880
flat angles P-C4'-P energy: -11.285
tors. eta vs tors. theta energy: -27.444
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 124
Temperature: 1.092857
Total energy: -331.079675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.079675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.105325 (E_RNA)
where:
Base-Base interactions energy: -244.662
where: short stacking energy: -98.193
Base-Backbone interact. energy: -0.187
local terms energy: -86.255446
where:
bonds (distance) C4'-P energy: -15.501
bonds (distance) P-C4' energy: -15.555
flat angles C4'-P-C4' energy: -19.586
flat angles P-C4'-P energy: -10.739
tors. eta vs tors. theta energy: -24.874
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: 2
=====================================
Write number: 124
Temperature: 1.157143
Total energy: -312.661577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.661577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.723629 (E_RNA)
where:
Base-Base interactions energy: -214.108
where: short stacking energy: -84.955
Base-Backbone interact. energy: -0.943
local terms energy: -97.672099
where:
bonds (distance) C4'-P energy: -18.946
bonds (distance) P-C4' energy: -19.856
flat angles C4'-P-C4' energy: -20.316
flat angles P-C4'-P energy: -15.388
tors. eta vs tors. theta energy: -23.167
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 124
Temperature: 1.221429
Total energy: -314.676497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.676497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.032589 (E_RNA)
where:
Base-Base interactions energy: -219.281
where: short stacking energy: -97.435
Base-Backbone interact. energy: -0.567
local terms energy: -95.184077
where:
bonds (distance) C4'-P energy: -16.733
bonds (distance) P-C4' energy: -20.110
flat angles C4'-P-C4' energy: -19.734
flat angles P-C4'-P energy: -13.608
tors. eta vs tors. theta energy: -24.998
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: 124
Temperature: 1.285714
Total energy: -288.154608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.154608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.442295 (E_RNA)
where:
Base-Base interactions energy: -212.948
where: short stacking energy: -79.640
Base-Backbone interact. energy: -1.077
local terms energy: -74.416623
where:
bonds (distance) C4'-P energy: -14.242
bonds (distance) P-C4' energy: -7.794
flat angles C4'-P-C4' energy: -18.335
flat angles P-C4'-P energy: -15.031
tors. eta vs tors. theta energy: -19.013
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: 5
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -282.137909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.137909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.577905 (E_RNA)
where:
Base-Base interactions energy: -200.524
where: short stacking energy: -75.644
Base-Backbone interact. energy: 0.287
local terms energy: -82.341275
where:
bonds (distance) C4'-P energy: -18.334
bonds (distance) P-C4' energy: -19.143
flat angles C4'-P-C4' energy: -20.009
flat angles P-C4'-P energy: -9.561
tors. eta vs tors. theta energy: -15.295
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -349.760369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.760369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.971636 (E_RNA)
where:
Base-Base interactions energy: -255.016
where: short stacking energy: -100.518
Base-Backbone interact. energy: -0.223
local terms energy: -94.733371
where:
bonds (distance) C4'-P energy: -18.014
bonds (distance) P-C4' energy: -16.469
flat angles C4'-P-C4' energy: -21.358
flat angles P-C4'-P energy: -12.389
tors. eta vs tors. theta energy: -26.503
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 125
Temperature: 0.964286
Total energy: -331.058707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.058707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.258212 (E_RNA)
where:
Base-Base interactions energy: -234.873
where: short stacking energy: -92.012
Base-Backbone interact. energy: -0.235
local terms energy: -96.149608
where:
bonds (distance) C4'-P energy: -20.655
bonds (distance) P-C4' energy: -15.289
flat angles C4'-P-C4' energy: -18.224
flat angles P-C4'-P energy: -15.414
tors. eta vs tors. theta energy: -26.567
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 125
Temperature: 1.028571
Total energy: -332.421270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.421270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.440524 (E_RNA)
where:
Base-Base interactions energy: -247.377
where: short stacking energy: -93.747
Base-Backbone interact. energy: -0.585
local terms energy: -84.479128
where:
bonds (distance) C4'-P energy: -17.286
bonds (distance) P-C4' energy: -20.453
flat angles C4'-P-C4' energy: -15.188
flat angles P-C4'-P energy: -11.569
tors. eta vs tors. theta energy: -19.983
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 125
Temperature: 1.092857
Total energy: -327.922045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.922045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.931030 (E_RNA)
where:
Base-Base interactions energy: -239.013
where: short stacking energy: -89.006
Base-Backbone interact. energy: -0.858
local terms energy: -88.060088
where:
bonds (distance) C4'-P energy: -16.816
bonds (distance) P-C4' energy: -18.613
flat angles C4'-P-C4' energy: -17.092
flat angles P-C4'-P energy: -13.705
tors. eta vs tors. theta energy: -21.834
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: 2
=====================================
Write number: 125
Temperature: 1.157143
Total energy: -309.022204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.022204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.236134 (E_RNA)
where:
Base-Base interactions energy: -218.245
where: short stacking energy: -86.472
Base-Backbone interact. energy: -0.906
local terms energy: -90.084875
where:
bonds (distance) C4'-P energy: -18.257
bonds (distance) P-C4' energy: -17.947
flat angles C4'-P-C4' energy: -16.714
flat angles P-C4'-P energy: -15.368
tors. eta vs tors. theta energy: -21.798
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: 125
Temperature: 1.221429
Total energy: -305.333721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.333721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.563413 (E_RNA)
where:
Base-Base interactions energy: -216.413
where: short stacking energy: -85.502
Base-Backbone interact. energy: -0.595
local terms energy: -88.555349
where:
bonds (distance) C4'-P energy: -15.598
bonds (distance) P-C4' energy: -15.336
flat angles C4'-P-C4' energy: -21.240
flat angles P-C4'-P energy: -17.793
tors. eta vs tors. theta energy: -18.588
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 125
Temperature: 1.285714
Total energy: -293.608384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.608384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.742884 (E_RNA)
where:
Base-Base interactions energy: -208.003
where: short stacking energy: -89.641
Base-Backbone interact. energy: -0.053
local terms energy: -85.686993
where:
bonds (distance) C4'-P energy: -17.948
bonds (distance) P-C4' energy: -12.701
flat angles C4'-P-C4' energy: -20.152
flat angles P-C4'-P energy: -12.516
tors. eta vs tors. theta energy: -22.370
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -275.020462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.020462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.453135 (E_RNA)
where:
Base-Base interactions energy: -197.317
where: short stacking energy: -81.814
Base-Backbone interact. energy: 0.178
local terms energy: -78.313769
where:
bonds (distance) C4'-P energy: -8.673
bonds (distance) P-C4' energy: -18.273
flat angles C4'-P-C4' energy: -14.309
flat angles P-C4'-P energy: -14.368
tors. eta vs tors. theta energy: -22.691
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: 1
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -348.752072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.752072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.791424 (E_RNA)
where:
Base-Base interactions energy: -249.710
where: short stacking energy: -94.964
Base-Backbone interact. energy: 0.314
local terms energy: -99.395854
where:
bonds (distance) C4'-P energy: -14.756
bonds (distance) P-C4' energy: -21.511
flat angles C4'-P-C4' energy: -20.725
flat angles P-C4'-P energy: -16.381
tors. eta vs tors. theta energy: -26.023
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: 126
Temperature: 0.964286
Total energy: -330.382550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.382550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.646447 (E_RNA)
where:
Base-Base interactions energy: -229.030
where: short stacking energy: -91.332
Base-Backbone interact. energy: -0.355
local terms energy: -101.261956
where:
bonds (distance) C4'-P energy: -17.598
bonds (distance) P-C4' energy: -21.303
flat angles C4'-P-C4' energy: -23.330
flat angles P-C4'-P energy: -14.173
tors. eta vs tors. theta energy: -24.858
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 126
Temperature: 1.028571
Total energy: -334.972083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.972083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.035358 (E_RNA)
where:
Base-Base interactions energy: -247.215
where: short stacking energy: -93.123
Base-Backbone interact. energy: -0.974
local terms energy: -86.846162
where:
bonds (distance) C4'-P energy: -19.095
bonds (distance) P-C4' energy: -17.134
flat angles C4'-P-C4' energy: -17.697
flat angles P-C4'-P energy: -12.528
tors. eta vs tors. theta energy: -20.392
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 126
Temperature: 1.092857
Total energy: -317.973821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.973821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.019728 (E_RNA)
where:
Base-Base interactions energy: -231.372
where: short stacking energy: -89.617
Base-Backbone interact. energy: -0.709
local terms energy: -85.939017
where:
bonds (distance) C4'-P energy: -14.810
bonds (distance) P-C4' energy: -13.839
flat angles C4'-P-C4' energy: -21.874
flat angles P-C4'-P energy: -16.889
tors. eta vs tors. theta energy: -18.527
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 126
Temperature: 1.157143
Total energy: -327.933521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.933521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.974488 (E_RNA)
where:
Base-Base interactions energy: -237.387
where: short stacking energy: -91.385
Base-Backbone interact. energy: -0.857
local terms energy: -89.730181
where:
bonds (distance) C4'-P energy: -17.720
bonds (distance) P-C4' energy: -21.584
flat angles C4'-P-C4' energy: -19.646
flat angles P-C4'-P energy: -13.044
tors. eta vs tors. theta energy: -17.735
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 126
Temperature: 1.221429
Total energy: -304.989146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.989146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.302682 (E_RNA)
where:
Base-Base interactions energy: -213.223
where: short stacking energy: -80.177
Base-Backbone interact. energy: -0.193
local terms energy: -91.886991
where:
bonds (distance) C4'-P energy: -10.914
bonds (distance) P-C4' energy: -21.884
flat angles C4'-P-C4' energy: -20.099
flat angles P-C4'-P energy: -16.644
tors. eta vs tors. theta energy: -22.345
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 126
Temperature: 1.285714
Total energy: -284.492867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.492867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.725874 (E_RNA)
where:
Base-Base interactions energy: -202.896
where: short stacking energy: -77.005
Base-Backbone interact. energy: 1.355
local terms energy: -83.184850
where:
bonds (distance) C4'-P energy: -21.367
bonds (distance) P-C4' energy: -17.313
flat angles C4'-P-C4' energy: -16.862
flat angles P-C4'-P energy: -9.203
tors. eta vs tors. theta energy: -18.440
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: 126
Temperature: 1.350000
Total energy: -287.666023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.666023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.759226 (E_RNA)
where:
Base-Base interactions energy: -216.470
where: short stacking energy: -82.867
Base-Backbone interact. energy: 0.107
local terms energy: -71.396652
where:
bonds (distance) C4'-P energy: -10.062
bonds (distance) P-C4' energy: -10.608
flat angles C4'-P-C4' energy: -18.325
flat angles P-C4'-P energy: -13.797
tors. eta vs tors. theta energy: -18.606
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -358.294418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.294418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.415564 (E_RNA)
where:
Base-Base interactions energy: -253.129
where: short stacking energy: -96.935
Base-Backbone interact. energy: -0.047
local terms energy: -105.239682
where:
bonds (distance) C4'-P energy: -22.259
bonds (distance) P-C4' energy: -22.560
flat angles C4'-P-C4' energy: -18.513
flat angles P-C4'-P energy: -16.782
tors. eta vs tors. theta energy: -25.125
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 127
Temperature: 0.964286
Total energy: -351.400327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.400327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.476764 (E_RNA)
where:
Base-Base interactions energy: -253.856
where: short stacking energy: -106.353
Base-Backbone interact. energy: -0.293
local terms energy: -97.328605
where:
bonds (distance) C4'-P energy: -16.202
bonds (distance) P-C4' energy: -20.045
flat angles C4'-P-C4' energy: -17.864
flat angles P-C4'-P energy: -17.522
tors. eta vs tors. theta energy: -25.696
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: 3, replica: 3
=====================================
Write number: 127
Temperature: 1.028571
Total energy: -326.579122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.579122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.729669 (E_RNA)
where:
Base-Base interactions energy: -240.785
where: short stacking energy: -93.315
Base-Backbone interact. energy: -0.475
local terms energy: -85.469438
where:
bonds (distance) C4'-P energy: -15.012
bonds (distance) P-C4' energy: -17.050
flat angles C4'-P-C4' energy: -19.042
flat angles P-C4'-P energy: -12.062
tors. eta vs tors. theta energy: -22.303
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 127
Temperature: 1.092857
Total energy: -332.219369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.219369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.269295 (E_RNA)
where:
Base-Base interactions energy: -238.282
where: short stacking energy: -90.805
Base-Backbone interact. energy: -0.989
local terms energy: -92.998468
where:
bonds (distance) C4'-P energy: -12.474
bonds (distance) P-C4' energy: -16.121
flat angles C4'-P-C4' energy: -21.306
flat angles P-C4'-P energy: -18.172
tors. eta vs tors. theta energy: -24.926
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 127
Temperature: 1.157143
Total energy: -318.158687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.158687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.469254 (E_RNA)
where:
Base-Base interactions energy: -225.312
where: short stacking energy: -88.097
Base-Backbone interact. energy: 1.076
local terms energy: -94.233608
where:
bonds (distance) C4'-P energy: -19.171
bonds (distance) P-C4' energy: -20.907
flat angles C4'-P-C4' energy: -18.196
flat angles P-C4'-P energy: -10.203
tors. eta vs tors. theta energy: -25.756
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: 5
=====================================
Write number: 127
Temperature: 1.221429
Total energy: -310.240681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.240681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.336047 (E_RNA)
where:
Base-Base interactions energy: -225.705
where: short stacking energy: -90.530
Base-Backbone interact. energy: -0.235
local terms energy: -84.396753
where:
bonds (distance) C4'-P energy: -13.868
bonds (distance) P-C4' energy: -19.886
flat angles C4'-P-C4' energy: -19.104
flat angles P-C4'-P energy: -9.944
tors. eta vs tors. theta energy: -21.595
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 127
Temperature: 1.285714
Total energy: -298.689537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.689537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.760800 (E_RNA)
where:
Base-Base interactions energy: -212.432
where: short stacking energy: -80.029
Base-Backbone interact. energy: 1.834
local terms energy: -88.163045
where:
bonds (distance) C4'-P energy: -21.633
bonds (distance) P-C4' energy: -13.530
flat angles C4'-P-C4' energy: -19.798
flat angles P-C4'-P energy: -12.144
tors. eta vs tors. theta energy: -21.058
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: 127
Temperature: 1.350000
Total energy: -271.523710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.523710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.646841 (E_RNA)
where:
Base-Base interactions energy: -187.936
where: short stacking energy: -71.729
Base-Backbone interact. energy: -0.210
local terms energy: -83.500302
where:
bonds (distance) C4'-P energy: -13.389
bonds (distance) P-C4' energy: -17.733
flat angles C4'-P-C4' energy: -20.612
flat angles P-C4'-P energy: -13.232
tors. eta vs tors. theta energy: -18.534
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: 1
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -352.009774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.009774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.137228 (E_RNA)
where:
Base-Base interactions energy: -256.279
where: short stacking energy: -92.840
Base-Backbone interact. energy: 0.357
local terms energy: -96.215463
where:
bonds (distance) C4'-P energy: -21.322
bonds (distance) P-C4' energy: -16.832
flat angles C4'-P-C4' energy: -20.078
flat angles P-C4'-P energy: -14.666
tors. eta vs tors. theta energy: -23.317
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: 4
=====================================
Write number: 128
Temperature: 0.964286
Total energy: -334.193678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.193678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.320885 (E_RNA)
where:
Base-Base interactions energy: -244.881
where: short stacking energy: -98.016
Base-Backbone interact. energy: -0.423
local terms energy: -89.017561
where:
bonds (distance) C4'-P energy: -18.756
bonds (distance) P-C4' energy: -20.327
flat angles C4'-P-C4' energy: -17.553
flat angles P-C4'-P energy: -10.423
tors. eta vs tors. theta energy: -21.959
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 128
Temperature: 1.028571
Total energy: -330.818813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.818813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.840959 (E_RNA)
where:
Base-Base interactions energy: -247.815
where: short stacking energy: -94.229
Base-Backbone interact. energy: -0.426
local terms energy: -82.600004
where:
bonds (distance) C4'-P energy: -17.079
bonds (distance) P-C4' energy: -13.170
flat angles C4'-P-C4' energy: -16.195
flat angles P-C4'-P energy: -11.443
tors. eta vs tors. theta energy: -24.713
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 128
Temperature: 1.092857
Total energy: -321.258040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.258040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.795339 (E_RNA)
where:
Base-Base interactions energy: -228.895
where: short stacking energy: -94.242
Base-Backbone interact. energy: 0.917
local terms energy: -98.816666
where:
bonds (distance) C4'-P energy: -19.799
bonds (distance) P-C4' energy: -17.458
flat angles C4'-P-C4' energy: -20.126
flat angles P-C4'-P energy: -16.490
tors. eta vs tors. theta energy: -24.943
Dist. restrs. and SS energy: 5.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 128
Temperature: 1.157143
Total energy: -328.066057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.066057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.192067 (E_RNA)
where:
Base-Base interactions energy: -236.579
where: short stacking energy: -93.121
Base-Backbone interact. energy: 0.356
local terms energy: -91.968839
where:
bonds (distance) C4'-P energy: -16.760
bonds (distance) P-C4' energy: -19.823
flat angles C4'-P-C4' energy: -18.477
flat angles P-C4'-P energy: -14.452
tors. eta vs tors. theta energy: -22.458
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 128
Temperature: 1.221429
Total energy: -300.891975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.891975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.999787 (E_RNA)
where:
Base-Base interactions energy: -217.492
where: short stacking energy: -82.484
Base-Backbone interact. energy: -0.022
local terms energy: -83.485806
where:
bonds (distance) C4'-P energy: -13.394
bonds (distance) P-C4' energy: -18.189
flat angles C4'-P-C4' energy: -19.392
flat angles P-C4'-P energy: -11.743
tors. eta vs tors. theta energy: -20.767
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 128
Temperature: 1.285714
Total energy: -290.931414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.931414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.126338 (E_RNA)
where:
Base-Base interactions energy: -205.081
where: short stacking energy: -81.165
Base-Backbone interact. energy: 0.099
local terms energy: -86.144366
where:
bonds (distance) C4'-P energy: -17.264
bonds (distance) P-C4' energy: -15.353
flat angles C4'-P-C4' energy: -22.136
flat angles P-C4'-P energy: -12.645
tors. eta vs tors. theta energy: -18.746
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -279.254902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.254902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.466296 (E_RNA)
where:
Base-Base interactions energy: -215.386
where: short stacking energy: -80.040
Base-Backbone interact. energy: -0.277
local terms energy: -63.802747
where:
bonds (distance) C4'-P energy: -8.846
bonds (distance) P-C4' energy: -11.918
flat angles C4'-P-C4' energy: -13.623
flat angles P-C4'-P energy: -9.087
tors. eta vs tors. theta energy: -20.328
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -355.242127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.242127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.267843 (E_RNA)
where:
Base-Base interactions energy: -254.729
where: short stacking energy: -106.602
Base-Backbone interact. energy: -1.271
local terms energy: -99.267589
where:
bonds (distance) C4'-P energy: -18.991
bonds (distance) P-C4' energy: -18.725
flat angles C4'-P-C4' energy: -20.898
flat angles P-C4'-P energy: -15.132
tors. eta vs tors. theta energy: -25.521
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: 2, replica: 2
=====================================
Write number: 129
Temperature: 0.964286
Total energy: -336.711028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.711028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.744449 (E_RNA)
where:
Base-Base interactions energy: -242.220
where: short stacking energy: -95.159
Base-Backbone interact. energy: -0.414
local terms energy: -94.110321
where:
bonds (distance) C4'-P energy: -15.617
bonds (distance) P-C4' energy: -23.244
flat angles C4'-P-C4' energy: -19.561
flat angles P-C4'-P energy: -11.597
tors. eta vs tors. theta energy: -24.091
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: 129
Temperature: 1.028571
Total energy: -333.950827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.950827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.048966 (E_RNA)
where:
Base-Base interactions energy: -250.407
where: short stacking energy: -94.563
Base-Backbone interact. energy: -1.003
local terms energy: -82.639171
where:
bonds (distance) C4'-P energy: -17.069
bonds (distance) P-C4' energy: -18.711
flat angles C4'-P-C4' energy: -14.392
flat angles P-C4'-P energy: -8.080
tors. eta vs tors. theta energy: -24.388
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 129
Temperature: 1.092857
Total energy: -325.039423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.039423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.272745 (E_RNA)
where:
Base-Base interactions energy: -239.564
where: short stacking energy: -89.377
Base-Backbone interact. energy: 5.707
local terms energy: -91.415748
where:
bonds (distance) C4'-P energy: -14.983
bonds (distance) P-C4' energy: -17.844
flat angles C4'-P-C4' energy: -21.762
flat angles P-C4'-P energy: -14.441
tors. eta vs tors. theta energy: -22.387
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 129
Temperature: 1.157143
Total energy: -313.406389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.406389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.433618 (E_RNA)
where:
Base-Base interactions energy: -232.952
where: short stacking energy: -90.310
Base-Backbone interact. energy: 0.131
local terms energy: -80.612504
where:
bonds (distance) C4'-P energy: -18.230
bonds (distance) P-C4' energy: -20.183
flat angles C4'-P-C4' energy: -17.107
flat angles P-C4'-P energy: -3.391
tors. eta vs tors. theta energy: -21.701
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: 5
=====================================
Write number: 129
Temperature: 1.221429
Total energy: -295.624689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.624689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.628298 (E_RNA)
where:
Base-Base interactions energy: -216.686
where: short stacking energy: -89.172
Base-Backbone interact. energy: -0.276
local terms energy: -78.666031
where:
bonds (distance) C4'-P energy: -15.865
bonds (distance) P-C4' energy: -14.874
flat angles C4'-P-C4' energy: -16.663
flat angles P-C4'-P energy: -11.856
tors. eta vs tors. theta energy: -19.408
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: 7
=====================================
Write number: 129
Temperature: 1.285714
Total energy: -299.631518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.631518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.015243 (E_RNA)
where:
Base-Base interactions energy: -215.622
where: short stacking energy: -77.852
Base-Backbone interact. energy: -1.582
local terms energy: -82.811806
where:
bonds (distance) C4'-P energy: -13.547
bonds (distance) P-C4' energy: -23.808
flat angles C4'-P-C4' energy: -17.674
flat angles P-C4'-P energy: -7.293
tors. eta vs tors. theta energy: -20.490
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -275.607095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.607095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.713815 (E_RNA)
where:
Base-Base interactions energy: -202.100
where: short stacking energy: -72.019
Base-Backbone interact. energy: -0.255
local terms energy: -73.358875
where:
bonds (distance) C4'-P energy: -9.962
bonds (distance) P-C4' energy: -19.599
flat angles C4'-P-C4' energy: -19.150
flat angles P-C4'-P energy: -9.478
tors. eta vs tors. theta energy: -15.171
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -353.518132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.518132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.786340 (E_RNA)
where:
Base-Base interactions energy: -252.006
where: short stacking energy: -102.354
Base-Backbone interact. energy: -0.544
local terms energy: -101.235980
where:
bonds (distance) C4'-P energy: -17.854
bonds (distance) P-C4' energy: -22.663
flat angles C4'-P-C4' energy: -22.686
flat angles P-C4'-P energy: -10.007
tors. eta vs tors. theta energy: -28.027
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: 2, replica: 2
=====================================
Write number: 130
Temperature: 0.964286
Total energy: -332.539791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.539791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.727880 (E_RNA)
where:
Base-Base interactions energy: -244.197
where: short stacking energy: -96.439
Base-Backbone interact. energy: -0.390
local terms energy: -88.140655
where:
bonds (distance) C4'-P energy: -15.932
bonds (distance) P-C4' energy: -16.173
flat angles C4'-P-C4' energy: -19.231
flat angles P-C4'-P energy: -14.153
tors. eta vs tors. theta energy: -22.652
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: 3
=====================================
Write number: 130
Temperature: 1.028571
Total energy: -326.525025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.525025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.015781 (E_RNA)
where:
Base-Base interactions energy: -241.803
where: short stacking energy: -88.868
Base-Backbone interact. energy: 5.453
local terms energy: -90.666000
where:
bonds (distance) C4'-P energy: -15.586
bonds (distance) P-C4' energy: -19.301
flat angles C4'-P-C4' energy: -19.618
flat angles P-C4'-P energy: -12.451
tors. eta vs tors. theta energy: -23.709
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 130
Temperature: 1.092857
Total energy: -332.086711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.086711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.226208 (E_RNA)
where:
Base-Base interactions energy: -237.742
where: short stacking energy: -90.552
Base-Backbone interact. energy: -0.311
local terms energy: -94.173271
where:
bonds (distance) C4'-P energy: -18.211
bonds (distance) P-C4' energy: -19.104
flat angles C4'-P-C4' energy: -22.341
flat angles P-C4'-P energy: -14.256
tors. eta vs tors. theta energy: -20.260
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: 8
=====================================
Write number: 130
Temperature: 1.157143
Total energy: -311.462901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.462901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.698809 (E_RNA)
where:
Base-Base interactions energy: -215.865
where: short stacking energy: -90.369
Base-Backbone interact. energy: -0.150
local terms energy: -95.683237
where:
bonds (distance) C4'-P energy: -19.443
bonds (distance) P-C4' energy: -20.277
flat angles C4'-P-C4' energy: -22.001
flat angles P-C4'-P energy: -11.208
tors. eta vs tors. theta energy: -22.755
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 130
Temperature: 1.221429
Total energy: -316.472442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.472442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.499772 (E_RNA)
where:
Base-Base interactions energy: -233.552
where: short stacking energy: -92.772
Base-Backbone interact. energy: -0.342
local terms energy: -82.605582
where:
bonds (distance) C4'-P energy: -16.060
bonds (distance) P-C4' energy: -13.916
flat angles C4'-P-C4' energy: -17.104
flat angles P-C4'-P energy: -15.201
tors. eta vs tors. theta energy: -20.325
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 130
Temperature: 1.285714
Total energy: -294.280416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.280416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.438091 (E_RNA)
where:
Base-Base interactions energy: -216.108
where: short stacking energy: -77.549
Base-Backbone interact. energy: -0.598
local terms energy: -77.732198
where:
bonds (distance) C4'-P energy: -13.567
bonds (distance) P-C4' energy: -16.474
flat angles C4'-P-C4' energy: -15.602
flat angles P-C4'-P energy: -10.893
tors. eta vs tors. theta energy: -21.196
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -282.801562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.801562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.840370 (E_RNA)
where:
Base-Base interactions energy: -193.868
where: short stacking energy: -67.971
Base-Backbone interact. energy: -0.456
local terms energy: -88.516527
where:
bonds (distance) C4'-P energy: -18.116
bonds (distance) P-C4' energy: -21.830
flat angles C4'-P-C4' energy: -20.554
flat angles P-C4'-P energy: -12.141
tors. eta vs tors. theta energy: -15.876
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -355.964848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.964848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.965176 (E_RNA)
where:
Base-Base interactions energy: -253.751
where: short stacking energy: -104.685
Base-Backbone interact. energy: -0.540
local terms energy: -101.673461
where:
bonds (distance) C4'-P energy: -16.918
bonds (distance) P-C4' energy: -20.115
flat angles C4'-P-C4' energy: -21.423
flat angles P-C4'-P energy: -18.347
tors. eta vs tors. theta energy: -24.870
Dist. restrs. and SS energy: 0.000 (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: 131
Temperature: 0.964286
Total energy: -343.190174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.190174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.268118 (E_RNA)
where:
Base-Base interactions energy: -248.734
where: short stacking energy: -100.506
Base-Backbone interact. energy: 7.219
local terms energy: -101.753105
where:
bonds (distance) C4'-P energy: -21.603
bonds (distance) P-C4' energy: -15.705
flat angles C4'-P-C4' energy: -22.894
flat angles P-C4'-P energy: -14.991
tors. eta vs tors. theta energy: -26.559
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: 131
Temperature: 1.028571
Total energy: -334.599057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.599057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.713518 (E_RNA)
where:
Base-Base interactions energy: -242.535
where: short stacking energy: -92.735
Base-Backbone interact. energy: 0.635
local terms energy: -92.813443
where:
bonds (distance) C4'-P energy: -16.868
bonds (distance) P-C4' energy: -19.514
flat angles C4'-P-C4' energy: -19.464
flat angles P-C4'-P energy: -12.203
tors. eta vs tors. theta energy: -24.765
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 131
Temperature: 1.092857
Total energy: -324.789869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.789869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.789869 (E_RNA)
where:
Base-Base interactions energy: -229.677
where: short stacking energy: -93.148
Base-Backbone interact. energy: -0.289
local terms energy: -94.824549
where:
bonds (distance) C4'-P energy: -18.271
bonds (distance) P-C4' energy: -18.759
flat angles C4'-P-C4' energy: -21.575
flat angles P-C4'-P energy: -12.855
tors. eta vs tors. theta energy: -23.365
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 131
Temperature: 1.157143
Total energy: -319.598092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.598092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.810849 (E_RNA)
where:
Base-Base interactions energy: -227.751
where: short stacking energy: -77.093
Base-Backbone interact. energy: 0.493
local terms energy: -92.552760
where:
bonds (distance) C4'-P energy: -20.626
bonds (distance) P-C4' energy: -18.136
flat angles C4'-P-C4' energy: -22.200
flat angles P-C4'-P energy: -12.525
tors. eta vs tors. theta energy: -19.065
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: 5
=====================================
Write number: 131
Temperature: 1.221429
Total energy: -320.182496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.182496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.239472 (E_RNA)
where:
Base-Base interactions energy: -223.819
where: short stacking energy: -97.630
Base-Backbone interact. energy: -0.604
local terms energy: -95.816404
where:
bonds (distance) C4'-P energy: -19.100
bonds (distance) P-C4' energy: -18.470
flat angles C4'-P-C4' energy: -19.460
flat angles P-C4'-P energy: -16.018
tors. eta vs tors. theta energy: -22.769
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 131
Temperature: 1.285714
Total energy: -293.806471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.806471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.980598 (E_RNA)
where:
Base-Base interactions energy: -209.390
where: short stacking energy: -81.964
Base-Backbone interact. energy: 2.385
local terms energy: -86.975407
where:
bonds (distance) C4'-P energy: -21.013
bonds (distance) P-C4' energy: -16.102
flat angles C4'-P-C4' energy: -19.820
flat angles P-C4'-P energy: -10.749
tors. eta vs tors. theta energy: -19.292
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -283.672442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.672442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.866948 (E_RNA)
where:
Base-Base interactions energy: -210.412
where: short stacking energy: -81.674
Base-Backbone interact. energy: -0.595
local terms energy: -72.860162
where:
bonds (distance) C4'-P energy: -7.560
bonds (distance) P-C4' energy: -16.826
flat angles C4'-P-C4' energy: -18.956
flat angles P-C4'-P energy: -13.019
tors. eta vs tors. theta energy: -16.499
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -358.852415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.852415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.872250 (E_RNA)
where:
Base-Base interactions energy: -254.055
where: short stacking energy: -99.340
Base-Backbone interact. energy: -0.410
local terms energy: -104.406538
where:
bonds (distance) C4'-P energy: -18.138
bonds (distance) P-C4' energy: -22.568
flat angles C4'-P-C4' energy: -23.834
flat angles P-C4'-P energy: -13.845
tors. eta vs tors. theta energy: -26.022
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 132
Temperature: 0.964286
Total energy: -341.557071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.557071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.605875 (E_RNA)
where:
Base-Base interactions energy: -246.290
where: short stacking energy: -94.031
Base-Backbone interact. energy: 5.042
local terms energy: -100.357310
where:
bonds (distance) C4'-P energy: -19.443
bonds (distance) P-C4' energy: -19.379
flat angles C4'-P-C4' energy: -20.984
flat angles P-C4'-P energy: -15.431
tors. eta vs tors. theta energy: -25.119
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 132
Temperature: 1.028571
Total energy: -324.476245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.476245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.545406 (E_RNA)
where:
Base-Base interactions energy: -236.870
where: short stacking energy: -87.862
Base-Backbone interact. energy: -0.347
local terms energy: -87.327964
where:
bonds (distance) C4'-P energy: -17.005
bonds (distance) P-C4' energy: -16.189
flat angles C4'-P-C4' energy: -20.678
flat angles P-C4'-P energy: -11.678
tors. eta vs tors. theta energy: -21.778
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: 132
Temperature: 1.092857
Total energy: -322.999549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.999549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.053562 (E_RNA)
where:
Base-Base interactions energy: -232.243
where: short stacking energy: -94.953
Base-Backbone interact. energy: -0.716
local terms energy: -90.094382
where:
bonds (distance) C4'-P energy: -16.649
bonds (distance) P-C4' energy: -15.671
flat angles C4'-P-C4' energy: -20.185
flat angles P-C4'-P energy: -14.014
tors. eta vs tors. theta energy: -23.574
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: 132
Temperature: 1.157143
Total energy: -289.801305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.801305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.168924 (E_RNA)
where:
Base-Base interactions energy: -205.722
where: short stacking energy: -74.041
Base-Backbone interact. energy: -0.480
local terms energy: -83.967456
where:
bonds (distance) C4'-P energy: -16.678
bonds (distance) P-C4' energy: -15.693
flat angles C4'-P-C4' energy: -18.106
flat angles P-C4'-P energy: -14.589
tors. eta vs tors. theta energy: -18.902
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: 4
=====================================
Write number: 132
Temperature: 1.221429
Total energy: -308.101135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.101135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.188112 (E_RNA)
where:
Base-Base interactions energy: -215.713
where: short stacking energy: -77.372
Base-Backbone interact. energy: -1.029
local terms energy: -91.446309
where:
bonds (distance) C4'-P energy: -14.221
bonds (distance) P-C4' energy: -17.428
flat angles C4'-P-C4' energy: -19.948
flat angles P-C4'-P energy: -16.665
tors. eta vs tors. theta energy: -23.184
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 132
Temperature: 1.285714
Total energy: -300.925949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.925949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.237608 (E_RNA)
where:
Base-Base interactions energy: -213.655
where: short stacking energy: -77.959
Base-Backbone interact. energy: -0.273
local terms energy: -87.310050
where:
bonds (distance) C4'-P energy: -18.150
bonds (distance) P-C4' energy: -16.568
flat angles C4'-P-C4' energy: -21.596
flat angles P-C4'-P energy: -14.639
tors. eta vs tors. theta energy: -16.358
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: 132
Temperature: 1.350000
Total energy: -283.658661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.658661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.684065 (E_RNA)
where:
Base-Base interactions energy: -204.945
where: short stacking energy: -79.562
Base-Backbone interact. energy: -0.793
local terms energy: -77.946519
where:
bonds (distance) C4'-P energy: -13.647
bonds (distance) P-C4' energy: -16.417
flat angles C4'-P-C4' energy: -20.485
flat angles P-C4'-P energy: -4.876
tors. eta vs tors. theta energy: -22.522
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: 1
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -352.999105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.999105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.013715 (E_RNA)
where:
Base-Base interactions energy: -252.079
where: short stacking energy: -98.020
Base-Backbone interact. energy: 3.465
local terms energy: -104.399714
where:
bonds (distance) C4'-P energy: -18.470
bonds (distance) P-C4' energy: -22.809
flat angles C4'-P-C4' energy: -22.816
flat angles P-C4'-P energy: -14.714
tors. eta vs tors. theta energy: -25.590
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 133
Temperature: 0.964286
Total energy: -343.351550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.351550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.369782 (E_RNA)
where:
Base-Base interactions energy: -257.190
where: short stacking energy: -98.962
Base-Backbone interact. energy: 6.465
local terms energy: -92.644189
where:
bonds (distance) C4'-P energy: -17.400
bonds (distance) P-C4' energy: -19.952
flat angles C4'-P-C4' energy: -21.312
flat angles P-C4'-P energy: -11.099
tors. eta vs tors. theta energy: -22.881
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: 8
=====================================
Write number: 133
Temperature: 1.028571
Total energy: -339.671343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.671343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.734819 (E_RNA)
where:
Base-Base interactions energy: -242.291
where: short stacking energy: -90.432
Base-Backbone interact. energy: 2.147
local terms energy: -99.590698
where:
bonds (distance) C4'-P energy: -20.734
bonds (distance) P-C4' energy: -21.253
flat angles C4'-P-C4' energy: -21.567
flat angles P-C4'-P energy: -14.796
tors. eta vs tors. theta energy: -21.241
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: 133
Temperature: 1.092857
Total energy: -316.149892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.149892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.172358 (E_RNA)
where:
Base-Base interactions energy: -232.105
where: short stacking energy: -86.277
Base-Backbone interact. energy: -0.214
local terms energy: -83.853109
where:
bonds (distance) C4'-P energy: -15.684
bonds (distance) P-C4' energy: -13.815
flat angles C4'-P-C4' energy: -15.169
flat angles P-C4'-P energy: -15.788
tors. eta vs tors. theta energy: -23.397
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 133
Temperature: 1.157143
Total energy: -302.897073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.897073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.897073 (E_RNA)
where:
Base-Base interactions energy: -204.634
where: short stacking energy: -86.396
Base-Backbone interact. energy: -0.026
local terms energy: -98.236871
where:
bonds (distance) C4'-P energy: -18.262
bonds (distance) P-C4' energy: -23.431
flat angles C4'-P-C4' energy: -21.389
flat angles P-C4'-P energy: -14.607
tors. eta vs tors. theta energy: -20.549
Dist. restrs. and SS energy: 0.000 (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: 133
Temperature: 1.221429
Total energy: -300.294658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.294658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.414523 (E_RNA)
where:
Base-Base interactions energy: -216.003
where: short stacking energy: -93.400
Base-Backbone interact. energy: -0.660
local terms energy: -83.751310
where:
bonds (distance) C4'-P energy: -19.941
bonds (distance) P-C4' energy: -14.838
flat angles C4'-P-C4' energy: -18.773
flat angles P-C4'-P energy: -4.300
tors. eta vs tors. theta energy: -25.899
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 133
Temperature: 1.285714
Total energy: -293.294182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.294182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.403137 (E_RNA)
where:
Base-Base interactions energy: -211.872
where: short stacking energy: -80.653
Base-Backbone interact. energy: -0.489
local terms energy: -81.042431
where:
bonds (distance) C4'-P energy: -16.764
bonds (distance) P-C4' energy: -17.026
flat angles C4'-P-C4' energy: -20.793
flat angles P-C4'-P energy: -8.946
tors. eta vs tors. theta energy: -17.513
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -304.919386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.919386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.947324 (E_RNA)
where:
Base-Base interactions energy: -221.237
where: short stacking energy: -88.517
Base-Backbone interact. energy: -0.476
local terms energy: -83.234518
where:
bonds (distance) C4'-P energy: -13.009
bonds (distance) P-C4' energy: -13.895
flat angles C4'-P-C4' energy: -19.884
flat angles P-C4'-P energy: -11.915
tors. eta vs tors. theta energy: -24.530
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: 1, replica: 3
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -346.756842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.756842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.821887 (E_RNA)
where:
Base-Base interactions energy: -247.975
where: short stacking energy: -103.270
Base-Backbone interact. energy: 5.397
local terms energy: -104.244153
where:
bonds (distance) C4'-P energy: -21.385
bonds (distance) P-C4' energy: -16.112
flat angles C4'-P-C4' energy: -24.311
flat angles P-C4'-P energy: -16.578
tors. eta vs tors. theta energy: -25.857
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: 134
Temperature: 0.964286
Total energy: -341.478604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.478604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.571816 (E_RNA)
where:
Base-Base interactions energy: -246.297
where: short stacking energy: -94.672
Base-Backbone interact. energy: 0.123
local terms energy: -95.397467
where:
bonds (distance) C4'-P energy: -22.225
bonds (distance) P-C4' energy: -21.570
flat angles C4'-P-C4' energy: -18.591
flat angles P-C4'-P energy: -8.602
tors. eta vs tors. theta energy: -24.409
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: 8
=====================================
Write number: 134
Temperature: 1.028571
Total energy: -330.649759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.649759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.649759 (E_RNA)
where:
Base-Base interactions energy: -245.353
where: short stacking energy: -105.144
Base-Backbone interact. energy: -0.418
local terms energy: -84.877871
where:
bonds (distance) C4'-P energy: -15.782
bonds (distance) P-C4' energy: -21.379
flat angles C4'-P-C4' energy: -17.991
flat angles P-C4'-P energy: -9.142
tors. eta vs tors. theta energy: -20.583
Dist. restrs. and SS energy: -0.000 (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: 134
Temperature: 1.092857
Total energy: -323.519948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.519948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.772958 (E_RNA)
where:
Base-Base interactions energy: -237.173
where: short stacking energy: -96.742
Base-Backbone interact. energy: 4.481
local terms energy: -91.080630
where:
bonds (distance) C4'-P energy: -16.747
bonds (distance) P-C4' energy: -21.698
flat angles C4'-P-C4' energy: -19.160
flat angles P-C4'-P energy: -10.812
tors. eta vs tors. theta energy: -22.662
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 134
Temperature: 1.157143
Total energy: -316.554644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.554644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.683474 (E_RNA)
where:
Base-Base interactions energy: -231.451
where: short stacking energy: -93.909
Base-Backbone interact. energy: 0.471
local terms energy: -85.703586
where:
bonds (distance) C4'-P energy: -10.888
bonds (distance) P-C4' energy: -14.677
flat angles C4'-P-C4' energy: -23.851
flat angles P-C4'-P energy: -12.940
tors. eta vs tors. theta energy: -23.347
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: 6
=====================================
Write number: 134
Temperature: 1.221429
Total energy: -288.896680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.896680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.055931 (E_RNA)
where:
Base-Base interactions energy: -204.528
where: short stacking energy: -79.830
Base-Backbone interact. energy: -0.475
local terms energy: -84.053610
where:
bonds (distance) C4'-P energy: -15.961
bonds (distance) P-C4' energy: -17.311
flat angles C4'-P-C4' energy: -17.034
flat angles P-C4'-P energy: -15.704
tors. eta vs tors. theta energy: -18.044
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: 7
=====================================
Write number: 134
Temperature: 1.285714
Total energy: -305.671233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.671233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.810781 (E_RNA)
where:
Base-Base interactions energy: -215.760
where: short stacking energy: -80.212
Base-Backbone interact. energy: -1.523
local terms energy: -88.528464
where:
bonds (distance) C4'-P energy: -20.489
bonds (distance) P-C4' energy: -17.626
flat angles C4'-P-C4' energy: -19.354
flat angles P-C4'-P energy: -10.178
tors. eta vs tors. theta energy: -20.881
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -278.754775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.754775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.008809 (E_RNA)
where:
Base-Base interactions energy: -200.579
where: short stacking energy: -70.048
Base-Backbone interact. energy: 2.759
local terms energy: -81.188765
where:
bonds (distance) C4'-P energy: -20.117
bonds (distance) P-C4' energy: -16.273
flat angles C4'-P-C4' energy: -15.368
flat angles P-C4'-P energy: -13.472
tors. eta vs tors. theta energy: -15.959
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -355.605399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.605399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.661841 (E_RNA)
where:
Base-Base interactions energy: -268.954
where: short stacking energy: -109.677
Base-Backbone interact. energy: 4.465
local terms energy: -91.172581
where:
bonds (distance) C4'-P energy: -16.748
bonds (distance) P-C4' energy: -19.681
flat angles C4'-P-C4' energy: -20.212
flat angles P-C4'-P energy: -8.287
tors. eta vs tors. theta energy: -26.245
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 135
Temperature: 0.964286
Total energy: -342.228514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.228514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.300530 (E_RNA)
where:
Base-Base interactions energy: -249.329
where: short stacking energy: -96.241
Base-Backbone interact. energy: -0.478
local terms energy: -92.493219
where:
bonds (distance) C4'-P energy: -18.386
bonds (distance) P-C4' energy: -16.355
flat angles C4'-P-C4' energy: -18.411
flat angles P-C4'-P energy: -16.079
tors. eta vs tors. theta energy: -23.261
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 135
Temperature: 1.028571
Total energy: -342.367795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.367795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.433752 (E_RNA)
where:
Base-Base interactions energy: -245.233
where: short stacking energy: -91.688
Base-Backbone interact. energy: -0.465
local terms energy: -96.735195
where:
bonds (distance) C4'-P energy: -21.511
bonds (distance) P-C4' energy: -21.017
flat angles C4'-P-C4' energy: -17.689
flat angles P-C4'-P energy: -12.849
tors. eta vs tors. theta energy: -23.669
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: 5
=====================================
Write number: 135
Temperature: 1.092857
Total energy: -301.683198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.683198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.971531 (E_RNA)
where:
Base-Base interactions energy: -213.551
where: short stacking energy: -74.945
Base-Backbone interact. energy: -0.299
local terms energy: -88.121602
where:
bonds (distance) C4'-P energy: -16.044
bonds (distance) P-C4' energy: -23.391
flat angles C4'-P-C4' energy: -15.696
flat angles P-C4'-P energy: -15.317
tors. eta vs tors. theta energy: -17.674
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 135
Temperature: 1.157143
Total energy: -328.199799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.199799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.356708 (E_RNA)
where:
Base-Base interactions energy: -254.489
where: short stacking energy: -99.986
Base-Backbone interact. energy: -0.441
local terms energy: -73.426457
where:
bonds (distance) C4'-P energy: -16.582
bonds (distance) P-C4' energy: -17.131
flat angles C4'-P-C4' energy: -11.916
flat angles P-C4'-P energy: -3.580
tors. eta vs tors. theta energy: -24.218
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: 7
=====================================
Write number: 135
Temperature: 1.221429
Total energy: -306.210449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.210449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.244190 (E_RNA)
where:
Base-Base interactions energy: -224.536
where: short stacking energy: -91.868
Base-Backbone interact. energy: 0.137
local terms energy: -81.844536
where:
bonds (distance) C4'-P energy: -13.485
bonds (distance) P-C4' energy: -12.310
flat angles C4'-P-C4' energy: -18.858
flat angles P-C4'-P energy: -12.788
tors. eta vs tors. theta energy: -24.404
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: 6
=====================================
Write number: 135
Temperature: 1.285714
Total energy: -295.869826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.869826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.091004 (E_RNA)
where:
Base-Base interactions energy: -214.613
where: short stacking energy: -79.399
Base-Backbone interact. energy: -0.708
local terms energy: -80.770228
where:
bonds (distance) C4'-P energy: -15.143
bonds (distance) P-C4' energy: -19.268
flat angles C4'-P-C4' energy: -17.274
flat angles P-C4'-P energy: -11.185
tors. eta vs tors. theta energy: -17.900
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -299.345886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.345886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.527738 (E_RNA)
where:
Base-Base interactions energy: -212.522
where: short stacking energy: -89.395
Base-Backbone interact. energy: -1.000
local terms energy: -86.005839
where:
bonds (distance) C4'-P energy: -17.362
bonds (distance) P-C4' energy: -16.029
flat angles C4'-P-C4' energy: -19.476
flat angles P-C4'-P energy: -7.588
tors. eta vs tors. theta energy: -25.551
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: 3
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -340.871472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.871472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.877636 (E_RNA)
where:
Base-Base interactions energy: -261.077
where: short stacking energy: -100.776
Base-Backbone interact. energy: 5.529
local terms energy: -85.329579
where:
bonds (distance) C4'-P energy: -15.161
bonds (distance) P-C4' energy: -15.456
flat angles C4'-P-C4' energy: -21.042
flat angles P-C4'-P energy: -10.030
tors. eta vs tors. theta energy: -23.641
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: 136
Temperature: 0.964286
Total energy: -336.000061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.000061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.240545 (E_RNA)
where:
Base-Base interactions energy: -243.592
where: short stacking energy: -95.508
Base-Backbone interact. energy: -0.786
local terms energy: -91.862284
where:
bonds (distance) C4'-P energy: -21.956
bonds (distance) P-C4' energy: -17.655
flat angles C4'-P-C4' energy: -19.662
flat angles P-C4'-P energy: -9.221
tors. eta vs tors. theta energy: -23.369
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: 1
=====================================
Write number: 136
Temperature: 1.028571
Total energy: -344.984904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.984904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.013611 (E_RNA)
where:
Base-Base interactions energy: -244.770
where: short stacking energy: -99.202
Base-Backbone interact. energy: 0.319
local terms energy: -100.562675
where:
bonds (distance) C4'-P energy: -17.265
bonds (distance) P-C4' energy: -21.045
flat angles C4'-P-C4' energy: -19.739
flat angles P-C4'-P energy: -13.948
tors. eta vs tors. theta energy: -28.566
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: 136
Temperature: 1.092857
Total energy: -311.958901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.958901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.002516 (E_RNA)
where:
Base-Base interactions energy: -223.996
where: short stacking energy: -84.574
Base-Backbone interact. energy: -0.123
local terms energy: -87.883989
where:
bonds (distance) C4'-P energy: -17.686
bonds (distance) P-C4' energy: -15.388
flat angles C4'-P-C4' energy: -18.979
flat angles P-C4'-P energy: -12.717
tors. eta vs tors. theta energy: -23.113
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: 136
Temperature: 1.157143
Total energy: -318.096427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.096427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.276317 (E_RNA)
where:
Base-Base interactions energy: -228.636
where: short stacking energy: -91.028
Base-Backbone interact. energy: -0.402
local terms energy: -89.238145
where:
bonds (distance) C4'-P energy: -10.658
bonds (distance) P-C4' energy: -19.829
flat angles C4'-P-C4' energy: -19.831
flat angles P-C4'-P energy: -12.671
tors. eta vs tors. theta energy: -26.248
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: 7
=====================================
Write number: 136
Temperature: 1.221429
Total energy: -304.621571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.621571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.725138 (E_RNA)
where:
Base-Base interactions energy: -220.390
where: short stacking energy: -79.834
Base-Backbone interact. energy: -0.516
local terms energy: -83.819783
where:
bonds (distance) C4'-P energy: -16.802
bonds (distance) P-C4' energy: -19.363
flat angles C4'-P-C4' energy: -13.531
flat angles P-C4'-P energy: -15.361
tors. eta vs tors. theta energy: -18.763
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: 136
Temperature: 1.285714
Total energy: -298.016723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.016723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.070001 (E_RNA)
where:
Base-Base interactions energy: -212.966
where: short stacking energy: -77.495
Base-Backbone interact. energy: -0.673
local terms energy: -84.430362
where:
bonds (distance) C4'-P energy: -14.931
bonds (distance) P-C4' energy: -19.553
flat angles C4'-P-C4' energy: -18.497
flat angles P-C4'-P energy: -9.852
tors. eta vs tors. theta energy: -21.597
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: 6
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -298.005700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.005700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.066053 (E_RNA)
where:
Base-Base interactions energy: -219.593
where: short stacking energy: -85.544
Base-Backbone interact. energy: -1.099
local terms energy: -77.374239
where:
bonds (distance) C4'-P energy: -7.913
bonds (distance) P-C4' energy: -18.827
flat angles C4'-P-C4' energy: -15.356
flat angles P-C4'-P energy: -11.763
tors. eta vs tors. theta energy: -23.516
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -340.662101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.662101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.680987 (E_RNA)
where:
Base-Base interactions energy: -241.285
where: short stacking energy: -89.662
Base-Backbone interact. energy: 4.041
local terms energy: -103.436894
where:
bonds (distance) C4'-P energy: -19.263
bonds (distance) P-C4' energy: -22.600
flat angles C4'-P-C4' energy: -23.627
flat angles P-C4'-P energy: -13.181
tors. eta vs tors. theta energy: -24.767
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: 1
=====================================
Write number: 137
Temperature: 0.964286
Total energy: -353.695096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.695096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.749953 (E_RNA)
where:
Base-Base interactions energy: -254.618
where: short stacking energy: -103.126
Base-Backbone interact. energy: 0.092
local terms energy: -99.224643
where:
bonds (distance) C4'-P energy: -15.659
bonds (distance) P-C4' energy: -20.136
flat angles C4'-P-C4' energy: -22.378
flat angles P-C4'-P energy: -13.812
tors. eta vs tors. theta energy: -27.240
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: 137
Temperature: 1.028571
Total energy: -335.232352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.232352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.337677 (E_RNA)
where:
Base-Base interactions energy: -239.738
where: short stacking energy: -100.673
Base-Backbone interact. energy: -1.512
local terms energy: -94.087585
where:
bonds (distance) C4'-P energy: -16.834
bonds (distance) P-C4' energy: -16.851
flat angles C4'-P-C4' energy: -18.720
flat angles P-C4'-P energy: -16.192
tors. eta vs tors. theta energy: -25.491
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: 2
=====================================
Write number: 137
Temperature: 1.092857
Total energy: -316.184629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.184629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.420962 (E_RNA)
where:
Base-Base interactions energy: -224.305
where: short stacking energy: -84.441
Base-Backbone interact. energy: -0.503
local terms energy: -91.612810
where:
bonds (distance) C4'-P energy: -19.181
bonds (distance) P-C4' energy: -18.589
flat angles C4'-P-C4' energy: -15.475
flat angles P-C4'-P energy: -15.804
tors. eta vs tors. theta energy: -22.564
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 137
Temperature: 1.157143
Total energy: -330.154184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.154184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.269469 (E_RNA)
where:
Base-Base interactions energy: -236.740
where: short stacking energy: -93.157
Base-Backbone interact. energy: 0.237
local terms energy: -93.766300
where:
bonds (distance) C4'-P energy: -14.628
bonds (distance) P-C4' energy: -18.727
flat angles C4'-P-C4' energy: -20.396
flat angles P-C4'-P energy: -16.728
tors. eta vs tors. theta energy: -23.288
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: 4
=====================================
Write number: 137
Temperature: 1.221429
Total energy: -312.261521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.261521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.263163 (E_RNA)
where:
Base-Base interactions energy: -219.318
where: short stacking energy: -89.469
Base-Backbone interact. energy: -0.247
local terms energy: -92.697846
where:
bonds (distance) C4'-P energy: -18.909
bonds (distance) P-C4' energy: -14.630
flat angles C4'-P-C4' energy: -23.266
flat angles P-C4'-P energy: -11.319
tors. eta vs tors. theta energy: -24.573
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 137
Temperature: 1.285714
Total energy: -284.231621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.231621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.356799 (E_RNA)
where:
Base-Base interactions energy: -199.844
where: short stacking energy: -77.931
Base-Backbone interact. energy: -0.479
local terms energy: -84.034410
where:
bonds (distance) C4'-P energy: -11.142
bonds (distance) P-C4' energy: -21.650
flat angles C4'-P-C4' energy: -20.697
flat angles P-C4'-P energy: -11.382
tors. eta vs tors. theta energy: -19.164
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -289.251525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.251525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.504565 (E_RNA)
where:
Base-Base interactions energy: -198.339
where: short stacking energy: -81.227
Base-Backbone interact. energy: -0.377
local terms energy: -90.788231
where:
bonds (distance) C4'-P energy: -18.003
bonds (distance) P-C4' energy: -15.663
flat angles C4'-P-C4' energy: -21.102
flat angles P-C4'-P energy: -13.090
tors. eta vs tors. theta energy: -22.929
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: 1
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -352.927661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.927661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.001090 (E_RNA)
where:
Base-Base interactions energy: -253.603
where: short stacking energy: -102.490
Base-Backbone interact. energy: -0.115
local terms energy: -99.282511
where:
bonds (distance) C4'-P energy: -16.109
bonds (distance) P-C4' energy: -22.492
flat angles C4'-P-C4' energy: -19.127
flat angles P-C4'-P energy: -16.228
tors. eta vs tors. theta energy: -25.325
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 138
Temperature: 0.964286
Total energy: -334.322825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.322825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.324634 (E_RNA)
where:
Base-Base interactions energy: -242.556
where: short stacking energy: -87.627
Base-Backbone interact. energy: 5.573
local terms energy: -97.341988
where:
bonds (distance) C4'-P energy: -19.370
bonds (distance) P-C4' energy: -20.831
flat angles C4'-P-C4' energy: -14.911
flat angles P-C4'-P energy: -14.895
tors. eta vs tors. theta energy: -27.334
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 138
Temperature: 1.028571
Total energy: -331.041887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.041887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.241820 (E_RNA)
where:
Base-Base interactions energy: -236.061
where: short stacking energy: -92.464
Base-Backbone interact. energy: -0.305
local terms energy: -94.876253
where:
bonds (distance) C4'-P energy: -22.137
bonds (distance) P-C4' energy: -18.941
flat angles C4'-P-C4' energy: -20.958
flat angles P-C4'-P energy: -8.809
tors. eta vs tors. theta energy: -24.031
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: 2
=====================================
Write number: 138
Temperature: 1.092857
Total energy: -325.772407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.772407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.778263 (E_RNA)
where:
Base-Base interactions energy: -232.598
where: short stacking energy: -93.756
Base-Backbone interact. energy: -1.222
local terms energy: -91.958129
where:
bonds (distance) C4'-P energy: -17.846
bonds (distance) P-C4' energy: -18.094
flat angles C4'-P-C4' energy: -19.058
flat angles P-C4'-P energy: -14.458
tors. eta vs tors. theta energy: -22.502
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 138
Temperature: 1.157143
Total energy: -319.289065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.289065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.433067 (E_RNA)
where:
Base-Base interactions energy: -216.991
where: short stacking energy: -91.973
Base-Backbone interact. energy: 1.807
local terms energy: -104.249107
where:
bonds (distance) C4'-P energy: -19.654
bonds (distance) P-C4' energy: -23.819
flat angles C4'-P-C4' energy: -22.870
flat angles P-C4'-P energy: -15.639
tors. eta vs tors. theta energy: -22.267
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 138
Temperature: 1.221429
Total energy: -321.438803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.438803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.487782 (E_RNA)
where:
Base-Base interactions energy: -232.498
where: short stacking energy: -92.181
Base-Backbone interact. energy: -0.416
local terms energy: -88.573746
where:
bonds (distance) C4'-P energy: -15.389
bonds (distance) P-C4' energy: -14.201
flat angles C4'-P-C4' energy: -22.055
flat angles P-C4'-P energy: -13.723
tors. eta vs tors. theta energy: -23.206
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 138
Temperature: 1.285714
Total energy: -293.251676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.251676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.553262 (E_RNA)
where:
Base-Base interactions energy: -213.561
where: short stacking energy: -85.030
Base-Backbone interact. energy: -0.739
local terms energy: -79.253577
where:
bonds (distance) C4'-P energy: -14.765
bonds (distance) P-C4' energy: -16.168
flat angles C4'-P-C4' energy: -17.084
flat angles P-C4'-P energy: -12.460
tors. eta vs tors. theta energy: -18.776
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: 138
Temperature: 1.350000
Total energy: -290.397240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.397240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.458915 (E_RNA)
where:
Base-Base interactions energy: -210.185
where: short stacking energy: -73.062
Base-Backbone interact. energy: -0.267
local terms energy: -80.007026
where:
bonds (distance) C4'-P energy: -10.085
bonds (distance) P-C4' energy: -16.551
flat angles C4'-P-C4' energy: -19.483
flat angles P-C4'-P energy: -9.712
tors. eta vs tors. theta energy: -24.176
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: 1
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -349.942737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.942737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.987397 (E_RNA)
where:
Base-Base interactions energy: -249.885
where: short stacking energy: -104.906
Base-Backbone interact. energy: -0.685
local terms energy: -99.417819
where:
bonds (distance) C4'-P energy: -18.440
bonds (distance) P-C4' energy: -19.580
flat angles C4'-P-C4' energy: -18.848
flat angles P-C4'-P energy: -13.673
tors. eta vs tors. theta energy: -28.877
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 139
Temperature: 0.964286
Total energy: -341.829149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.829149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.829149 (E_RNA)
where:
Base-Base interactions energy: -249.047
where: short stacking energy: -99.653
Base-Backbone interact. energy: -0.711
local terms energy: -92.071824
where:
bonds (distance) C4'-P energy: -21.309
bonds (distance) P-C4' energy: -17.802
flat angles C4'-P-C4' energy: -19.693
flat angles P-C4'-P energy: -10.150
tors. eta vs tors. theta energy: -23.119
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 139
Temperature: 1.028571
Total energy: -334.680306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.680306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.854776 (E_RNA)
where:
Base-Base interactions energy: -243.361
where: short stacking energy: -102.816
Base-Backbone interact. energy: 5.912
local terms energy: -97.406349
where:
bonds (distance) C4'-P energy: -15.046
bonds (distance) P-C4' energy: -20.073
flat angles C4'-P-C4' energy: -18.381
flat angles P-C4'-P energy: -14.924
tors. eta vs tors. theta energy: -28.982
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 139
Temperature: 1.092857
Total energy: -327.830051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.830051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.925062 (E_RNA)
where:
Base-Base interactions energy: -238.516
where: short stacking energy: -103.764
Base-Backbone interact. energy: -0.435
local terms energy: -88.973582
where:
bonds (distance) C4'-P energy: -10.811
bonds (distance) P-C4' energy: -18.139
flat angles C4'-P-C4' energy: -18.469
flat angles P-C4'-P energy: -15.119
tors. eta vs tors. theta energy: -26.435
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: 139
Temperature: 1.157143
Total energy: -301.049268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.049268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.372162 (E_RNA)
where:
Base-Base interactions energy: -209.654
where: short stacking energy: -79.574
Base-Backbone interact. energy: -0.869
local terms energy: -90.849625
where:
bonds (distance) C4'-P energy: -19.864
bonds (distance) P-C4' energy: -13.674
flat angles C4'-P-C4' energy: -20.416
flat angles P-C4'-P energy: -16.310
tors. eta vs tors. theta energy: -20.585
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: 5
=====================================
Write number: 139
Temperature: 1.221429
Total energy: -319.446646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.446646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.466030 (E_RNA)
where:
Base-Base interactions energy: -229.133
where: short stacking energy: -87.631
Base-Backbone interact. energy: -0.462
local terms energy: -89.871309
where:
bonds (distance) C4'-P energy: -10.628
bonds (distance) P-C4' energy: -19.279
flat angles C4'-P-C4' energy: -21.721
flat angles P-C4'-P energy: -12.830
tors. eta vs tors. theta energy: -25.413
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: -285.015180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.015180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.266037 (E_RNA)
where:
Base-Base interactions energy: -212.187
where: short stacking energy: -81.349
Base-Backbone interact. energy: 1.585
local terms energy: -74.663934
where:
bonds (distance) C4'-P energy: -14.030
bonds (distance) P-C4' energy: -14.597
flat angles C4'-P-C4' energy: -16.005
flat angles P-C4'-P energy: -12.126
tors. eta vs tors. theta energy: -17.906
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -293.564491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.564491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.707381 (E_RNA)
where:
Base-Base interactions energy: -198.546
where: short stacking energy: -74.611
Base-Backbone interact. energy: -0.338
local terms energy: -94.823830
where:
bonds (distance) C4'-P energy: -19.489
bonds (distance) P-C4' energy: -17.536
flat angles C4'-P-C4' energy: -19.668
flat angles P-C4'-P energy: -14.807
tors. eta vs tors. theta energy: -23.324
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -355.647663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.647663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.745630 (E_RNA)
where:
Base-Base interactions energy: -263.437
where: short stacking energy: -104.931
Base-Backbone interact. energy: -0.402
local terms energy: -91.905918
where:
bonds (distance) C4'-P energy: -17.906
bonds (distance) P-C4' energy: -22.169
flat angles C4'-P-C4' energy: -17.608
flat angles P-C4'-P energy: -12.215
tors. eta vs tors. theta energy: -22.007
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 140
Temperature: 0.964286
Total energy: -348.198722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.198722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.268360 (E_RNA)
where:
Base-Base interactions energy: -254.641
where: short stacking energy: -100.406
Base-Backbone interact. energy: 2.146
local terms energy: -95.773155
where:
bonds (distance) C4'-P energy: -16.527
bonds (distance) P-C4' energy: -18.842
flat angles C4'-P-C4' energy: -21.074
flat angles P-C4'-P energy: -13.796
tors. eta vs tors. theta energy: -25.534
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 140
Temperature: 1.028571
Total energy: -331.719231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.719231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.750987 (E_RNA)
where:
Base-Base interactions energy: -239.451
where: short stacking energy: -95.943
Base-Backbone interact. energy: 4.645
local terms energy: -96.945008
where:
bonds (distance) C4'-P energy: -17.521
bonds (distance) P-C4' energy: -19.109
flat angles C4'-P-C4' energy: -20.284
flat angles P-C4'-P energy: -15.130
tors. eta vs tors. theta energy: -24.901
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 140
Temperature: 1.092857
Total energy: -326.932103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.932103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.038709 (E_RNA)
where:
Base-Base interactions energy: -237.791
where: short stacking energy: -87.737
Base-Backbone interact. energy: -0.073
local terms energy: -89.174500
where:
bonds (distance) C4'-P energy: -13.719
bonds (distance) P-C4' energy: -17.442
flat angles C4'-P-C4' energy: -20.687
flat angles P-C4'-P energy: -13.874
tors. eta vs tors. theta energy: -23.453
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: 140
Temperature: 1.157143
Total energy: -300.440234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.440234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.447260 (E_RNA)
where:
Base-Base interactions energy: -219.700
where: short stacking energy: -82.638
Base-Backbone interact. energy: -0.779
local terms energy: -79.968084
where:
bonds (distance) C4'-P energy: -14.334
bonds (distance) P-C4' energy: -14.219
flat angles C4'-P-C4' energy: -18.547
flat angles P-C4'-P energy: -14.956
tors. eta vs tors. theta energy: -17.913
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 140
Temperature: 1.221429
Total energy: -299.991168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.991168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.049237 (E_RNA)
where:
Base-Base interactions energy: -208.741
where: short stacking energy: -77.760
Base-Backbone interact. energy: -0.415
local terms energy: -90.893310
where:
bonds (distance) C4'-P energy: -18.328
bonds (distance) P-C4' energy: -16.575
flat angles C4'-P-C4' energy: -20.330
flat angles P-C4'-P energy: -14.790
tors. eta vs tors. theta energy: -20.870
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: 7
=====================================
Write number: 140
Temperature: 1.285714
Total energy: -295.746033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.746033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.819631 (E_RNA)
where:
Base-Base interactions energy: -202.379
where: short stacking energy: -83.536
Base-Backbone interact. energy: -0.525
local terms energy: -92.915757
where:
bonds (distance) C4'-P energy: -17.923
bonds (distance) P-C4' energy: -21.640
flat angles C4'-P-C4' energy: -20.401
flat angles P-C4'-P energy: -10.308
tors. eta vs tors. theta energy: -22.643
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: 6
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -294.492173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.492173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.548445 (E_RNA)
where:
Base-Base interactions energy: -204.768
where: short stacking energy: -79.519
Base-Backbone interact. energy: 2.188
local terms energy: -91.967912
where:
bonds (distance) C4'-P energy: -23.173
bonds (distance) P-C4' energy: -17.807
flat angles C4'-P-C4' energy: -18.532
flat angles P-C4'-P energy: -11.698
tors. eta vs tors. theta energy: -20.757
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -350.428625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.428625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.499307 (E_RNA)
where:
Base-Base interactions energy: -252.108
where: short stacking energy: -105.178
Base-Backbone interact. energy: 1.066
local terms energy: -99.457872
where:
bonds (distance) C4'-P energy: -15.829
bonds (distance) P-C4' energy: -20.198
flat angles C4'-P-C4' energy: -21.587
flat angles P-C4'-P energy: -16.543
tors. eta vs tors. theta energy: -25.300
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: 1
=====================================
Write number: 141
Temperature: 0.964286
Total energy: -347.417644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.417644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.547110 (E_RNA)
where:
Base-Base interactions energy: -250.987
where: short stacking energy: -95.941
Base-Backbone interact. energy: 0.567
local terms energy: -97.126944
where:
bonds (distance) C4'-P energy: -19.724
bonds (distance) P-C4' energy: -16.542
flat angles C4'-P-C4' energy: -22.544
flat angles P-C4'-P energy: -14.962
tors. eta vs tors. theta energy: -23.356
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: 141
Temperature: 1.028571
Total energy: -330.241768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.241768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.335404 (E_RNA)
where:
Base-Base interactions energy: -242.124
where: short stacking energy: -102.072
Base-Backbone interact. energy: 3.951
local terms energy: -92.162396
where:
bonds (distance) C4'-P energy: -19.004
bonds (distance) P-C4' energy: -12.792
flat angles C4'-P-C4' energy: -16.843
flat angles P-C4'-P energy: -14.874
tors. eta vs tors. theta energy: -28.649
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: 2
=====================================
Write number: 141
Temperature: 1.092857
Total energy: -319.048318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.048318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.048318 (E_RNA)
where:
Base-Base interactions energy: -220.129
where: short stacking energy: -85.078
Base-Backbone interact. energy: -0.296
local terms energy: -98.622735
where:
bonds (distance) C4'-P energy: -19.894
bonds (distance) P-C4' energy: -20.243
flat angles C4'-P-C4' energy: -20.344
flat angles P-C4'-P energy: -14.927
tors. eta vs tors. theta energy: -23.216
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 141
Temperature: 1.157143
Total energy: -297.416397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.416397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.681899 (E_RNA)
where:
Base-Base interactions energy: -213.376
where: short stacking energy: -87.151
Base-Backbone interact. energy: -0.810
local terms energy: -83.496040
where:
bonds (distance) C4'-P energy: -16.367
bonds (distance) P-C4' energy: -12.843
flat angles C4'-P-C4' energy: -17.441
flat angles P-C4'-P energy: -15.258
tors. eta vs tors. theta energy: -21.588
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 141
Temperature: 1.221429
Total energy: -292.305809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.305809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.587026 (E_RNA)
where:
Base-Base interactions energy: -211.018
where: short stacking energy: -85.669
Base-Backbone interact. energy: -1.758
local terms energy: -79.811071
where:
bonds (distance) C4'-P energy: -10.610
bonds (distance) P-C4' energy: -19.829
flat angles C4'-P-C4' energy: -20.143
flat angles P-C4'-P energy: -7.922
tors. eta vs tors. theta energy: -21.306
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: 4
=====================================
Write number: 141
Temperature: 1.285714
Total energy: -286.209637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.209637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.298256 (E_RNA)
where:
Base-Base interactions energy: -205.551
where: short stacking energy: -78.721
Base-Backbone interact. energy: -0.276
local terms energy: -80.471182
where:
bonds (distance) C4'-P energy: -10.507
bonds (distance) P-C4' energy: -19.480
flat angles C4'-P-C4' energy: -18.849
flat angles P-C4'-P energy: -12.462
tors. eta vs tors. theta energy: -19.174
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -273.842552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.842552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.959825 (E_RNA)
where:
Base-Base interactions energy: -199.428
where: short stacking energy: -75.452
Base-Backbone interact. energy: 2.578
local terms energy: -77.109477
where:
bonds (distance) C4'-P energy: -19.770
bonds (distance) P-C4' energy: -11.125
flat angles C4'-P-C4' energy: -17.258
flat angles P-C4'-P energy: -10.640
tors. eta vs tors. theta energy: -18.317
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -347.532358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.532358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.548443 (E_RNA)
where:
Base-Base interactions energy: -248.023
where: short stacking energy: -96.334
Base-Backbone interact. energy: -1.442
local terms energy: -98.084232
where:
bonds (distance) C4'-P energy: -17.230
bonds (distance) P-C4' energy: -17.687
flat angles C4'-P-C4' energy: -21.408
flat angles P-C4'-P energy: -16.500
tors. eta vs tors. theta energy: -25.259
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 142
Temperature: 0.964286
Total energy: -357.454069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.454069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.594453 (E_RNA)
where:
Base-Base interactions energy: -255.573
where: short stacking energy: -103.555
Base-Backbone interact. energy: -0.160
local terms energy: -101.861194
where:
bonds (distance) C4'-P energy: -22.313
bonds (distance) P-C4' energy: -19.637
flat angles C4'-P-C4' energy: -23.777
flat angles P-C4'-P energy: -12.156
tors. eta vs tors. theta energy: -23.978
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: 3
=====================================
Write number: 142
Temperature: 1.028571
Total energy: -336.930126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.930126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.941338 (E_RNA)
where:
Base-Base interactions energy: -244.255
where: short stacking energy: -90.863
Base-Backbone interact. energy: 5.435
local terms energy: -98.121122
where:
bonds (distance) C4'-P energy: -20.666
bonds (distance) P-C4' energy: -18.124
flat angles C4'-P-C4' energy: -19.913
flat angles P-C4'-P energy: -15.843
tors. eta vs tors. theta energy: -23.574
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 142
Temperature: 1.092857
Total energy: -315.006038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.006038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.358388 (E_RNA)
where:
Base-Base interactions energy: -221.553
where: short stacking energy: -89.481
Base-Backbone interact. energy: -1.014
local terms energy: -92.791885
where:
bonds (distance) C4'-P energy: -16.444
bonds (distance) P-C4' energy: -19.048
flat angles C4'-P-C4' energy: -16.911
flat angles P-C4'-P energy: -15.141
tors. eta vs tors. theta energy: -25.249
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: 5, replica: 5
=====================================
Write number: 142
Temperature: 1.157143
Total energy: -312.495051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.495051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.553565 (E_RNA)
where:
Base-Base interactions energy: -225.923
where: short stacking energy: -90.738
Base-Backbone interact. energy: -0.561
local terms energy: -86.070125
where:
bonds (distance) C4'-P energy: -17.551
bonds (distance) P-C4' energy: -17.809
flat angles C4'-P-C4' energy: -20.735
flat angles P-C4'-P energy: -9.335
tors. eta vs tors. theta energy: -20.640
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: 142
Temperature: 1.221429
Total energy: -294.349061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.349061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.873265 (E_RNA)
where:
Base-Base interactions energy: -212.542
where: short stacking energy: -80.162
Base-Backbone interact. energy: 0.290
local terms energy: -82.621015
where:
bonds (distance) C4'-P energy: -15.327
bonds (distance) P-C4' energy: -14.043
flat angles C4'-P-C4' energy: -21.870
flat angles P-C4'-P energy: -15.433
tors. eta vs tors. theta energy: -15.949
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 142
Temperature: 1.285714
Total energy: -302.008685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.008685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.185447 (E_RNA)
where:
Base-Base interactions energy: -214.562
where: short stacking energy: -78.978
Base-Backbone interact. energy: -0.718
local terms energy: -86.905594
where:
bonds (distance) C4'-P energy: -16.230
bonds (distance) P-C4' energy: -15.228
flat angles C4'-P-C4' energy: -19.672
flat angles P-C4'-P energy: -9.361
tors. eta vs tors. theta energy: -26.416
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -285.879303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.879303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.931167 (E_RNA)
where:
Base-Base interactions energy: -210.475
where: short stacking energy: -81.088
Base-Backbone interact. energy: -1.262
local terms energy: -74.194155
where:
bonds (distance) C4'-P energy: -12.455
bonds (distance) P-C4' energy: -13.348
flat angles C4'-P-C4' energy: -18.568
flat angles P-C4'-P energy: -12.782
tors. eta vs tors. theta energy: -17.041
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -348.515771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.515771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.755799 (E_RNA)
where:
Base-Base interactions energy: -246.827
where: short stacking energy: -99.693
Base-Backbone interact. energy: -0.327
local terms energy: -101.602006
where:
bonds (distance) C4'-P energy: -21.416
bonds (distance) P-C4' energy: -20.915
flat angles C4'-P-C4' energy: -22.376
flat angles P-C4'-P energy: -12.833
tors. eta vs tors. theta energy: -24.062
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: 3
=====================================
Write number: 143
Temperature: 0.964286
Total energy: -337.117976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.117976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.184050 (E_RNA)
where:
Base-Base interactions energy: -249.044
where: short stacking energy: -93.798
Base-Backbone interact. energy: 4.719
local terms energy: -92.859427
where:
bonds (distance) C4'-P energy: -12.086
bonds (distance) P-C4' energy: -17.593
flat angles C4'-P-C4' energy: -23.248
flat angles P-C4'-P energy: -16.238
tors. eta vs tors. theta energy: -23.695
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 143
Temperature: 1.028571
Total energy: -331.028014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.028014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.291915 (E_RNA)
where:
Base-Base interactions energy: -234.410
where: short stacking energy: -94.634
Base-Backbone interact. energy: -0.205
local terms energy: -96.676259
where:
bonds (distance) C4'-P energy: -18.783
bonds (distance) P-C4' energy: -19.067
flat angles C4'-P-C4' energy: -18.641
flat angles P-C4'-P energy: -15.553
tors. eta vs tors. theta energy: -24.632
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 143
Temperature: 1.092857
Total energy: -325.107833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.107833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.130689 (E_RNA)
where:
Base-Base interactions energy: -232.835
where: short stacking energy: -92.318
Base-Backbone interact. energy: -1.037
local terms energy: -91.259321
where:
bonds (distance) C4'-P energy: -15.552
bonds (distance) P-C4' energy: -18.629
flat angles C4'-P-C4' energy: -19.365
flat angles P-C4'-P energy: -11.915
tors. eta vs tors. theta energy: -25.799
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 143
Temperature: 1.157143
Total energy: -321.466183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.466183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.529153 (E_RNA)
where:
Base-Base interactions energy: -234.815
where: short stacking energy: -100.012
Base-Backbone interact. energy: -1.092
local terms energy: -85.621466
where:
bonds (distance) C4'-P energy: -10.166
bonds (distance) P-C4' energy: -17.192
flat angles C4'-P-C4' energy: -21.363
flat angles P-C4'-P energy: -11.504
tors. eta vs tors. theta energy: -25.396
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: 4
=====================================
Write number: 143
Temperature: 1.221429
Total energy: -317.626263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.626263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.741153 (E_RNA)
where:
Base-Base interactions energy: -231.707
where: short stacking energy: -95.532
Base-Backbone interact. energy: -0.799
local terms energy: -85.235653
where:
bonds (distance) C4'-P energy: -15.344
bonds (distance) P-C4' energy: -17.872
flat angles C4'-P-C4' energy: -14.584
flat angles P-C4'-P energy: -12.126
tors. eta vs tors. theta energy: -25.309
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 143
Temperature: 1.285714
Total energy: -295.839064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.839064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.892957 (E_RNA)
where:
Base-Base interactions energy: -205.945
where: short stacking energy: -79.670
Base-Backbone interact. energy: -0.920
local terms energy: -89.027597
where:
bonds (distance) C4'-P energy: -18.217
bonds (distance) P-C4' energy: -20.195
flat angles C4'-P-C4' energy: -15.635
flat angles P-C4'-P energy: -16.392
tors. eta vs tors. theta energy: -18.589
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -278.777824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.777824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.881621 (E_RNA)
where:
Base-Base interactions energy: -199.683
where: short stacking energy: -72.209
Base-Backbone interact. energy: -1.049
local terms energy: -78.149375
where:
bonds (distance) C4'-P energy: -12.587
bonds (distance) P-C4' energy: -18.858
flat angles C4'-P-C4' energy: -18.876
flat angles P-C4'-P energy: -12.268
tors. eta vs tors. theta energy: -15.561
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -345.920989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.920989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.087959 (E_RNA)
where:
Base-Base interactions energy: -247.425
where: short stacking energy: -101.291
Base-Backbone interact. energy: 5.301
local terms energy: -103.964054
where:
bonds (distance) C4'-P energy: -20.312
bonds (distance) P-C4' energy: -23.308
flat angles C4'-P-C4' energy: -17.004
flat angles P-C4'-P energy: -15.024
tors. eta vs tors. theta energy: -28.316
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 144
Temperature: 0.964286
Total energy: -339.948886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.948886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.988492 (E_RNA)
where:
Base-Base interactions energy: -238.981
where: short stacking energy: -103.228
Base-Backbone interact. energy: 0.141
local terms energy: -101.148860
where:
bonds (distance) C4'-P energy: -19.202
bonds (distance) P-C4' energy: -18.773
flat angles C4'-P-C4' energy: -23.226
flat angles P-C4'-P energy: -13.796
tors. eta vs tors. theta energy: -26.152
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: 144
Temperature: 1.028571
Total energy: -334.817161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.817161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.989243 (E_RNA)
where:
Base-Base interactions energy: -243.057
where: short stacking energy: -94.160
Base-Backbone interact. energy: -0.651
local terms energy: -91.280774
where:
bonds (distance) C4'-P energy: -17.310
bonds (distance) P-C4' energy: -18.014
flat angles C4'-P-C4' energy: -19.804
flat angles P-C4'-P energy: -12.121
tors. eta vs tors. theta energy: -24.032
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 144
Temperature: 1.092857
Total energy: -330.246902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.246902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.423741 (E_RNA)
where:
Base-Base interactions energy: -234.221
where: short stacking energy: -94.285
Base-Backbone interact. energy: 1.322
local terms energy: -97.524432
where:
bonds (distance) C4'-P energy: -17.911
bonds (distance) P-C4' energy: -19.009
flat angles C4'-P-C4' energy: -22.184
flat angles P-C4'-P energy: -12.638
tors. eta vs tors. theta energy: -25.783
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 144
Temperature: 1.157143
Total energy: -323.665408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.665408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.735373 (E_RNA)
where:
Base-Base interactions energy: -229.095
where: short stacking energy: -88.988
Base-Backbone interact. energy: -0.349
local terms energy: -94.290659
where:
bonds (distance) C4'-P energy: -17.712
bonds (distance) P-C4' energy: -17.748
flat angles C4'-P-C4' energy: -16.448
flat angles P-C4'-P energy: -16.857
tors. eta vs tors. theta energy: -25.525
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: 2
=====================================
Write number: 144
Temperature: 1.221429
Total energy: -317.661951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.661951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.734838 (E_RNA)
where:
Base-Base interactions energy: -228.095
where: short stacking energy: -84.171
Base-Backbone interact. energy: -0.443
local terms energy: -89.196423
where:
bonds (distance) C4'-P energy: -15.216
bonds (distance) P-C4' energy: -18.218
flat angles C4'-P-C4' energy: -18.182
flat angles P-C4'-P energy: -14.335
tors. eta vs tors. theta energy: -23.247
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: 7, replica: 6
=====================================
Write number: 144
Temperature: 1.285714
Total energy: -286.430893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.430893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.512582 (E_RNA)
where:
Base-Base interactions energy: -208.230
where: short stacking energy: -80.326
Base-Backbone interact. energy: 0.683
local terms energy: -78.966178
where:
bonds (distance) C4'-P energy: -16.503
bonds (distance) P-C4' energy: -16.803
flat angles C4'-P-C4' energy: -16.648
flat angles P-C4'-P energy: -7.528
tors. eta vs tors. theta energy: -21.484
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: 144
Temperature: 1.350000
Total energy: -286.494766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.494766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.730701 (E_RNA)
where:
Base-Base interactions energy: -213.163
where: short stacking energy: -81.150
Base-Backbone interact. energy: -1.573
local terms energy: -71.993778
where:
bonds (distance) C4'-P energy: -7.817
bonds (distance) P-C4' energy: -16.663
flat angles C4'-P-C4' energy: -18.009
flat angles P-C4'-P energy: -15.602
tors. eta vs tors. theta energy: -13.902
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: 1, replica: 3
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -349.245398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.245398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.276064 (E_RNA)
where:
Base-Base interactions energy: -254.459
where: short stacking energy: -98.646
Base-Backbone interact. energy: 4.993
local terms energy: -99.810445
where:
bonds (distance) C4'-P energy: -16.627
bonds (distance) P-C4' energy: -21.182
flat angles C4'-P-C4' energy: -19.917
flat angles P-C4'-P energy: -13.726
tors. eta vs tors. theta energy: -28.357
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 145
Temperature: 0.964286
Total energy: -338.714236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.714236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.722401 (E_RNA)
where:
Base-Base interactions energy: -245.520
where: short stacking energy: -97.411
Base-Backbone interact. energy: -0.793
local terms energy: -92.409629
where:
bonds (distance) C4'-P energy: -15.990
bonds (distance) P-C4' energy: -21.221
flat angles C4'-P-C4' energy: -16.568
flat angles P-C4'-P energy: -16.094
tors. eta vs tors. theta energy: -22.536
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: 5
=====================================
Write number: 145
Temperature: 1.028571
Total energy: -328.667026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.667026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.736579 (E_RNA)
where:
Base-Base interactions energy: -236.335
where: short stacking energy: -96.112
Base-Backbone interact. energy: -0.804
local terms energy: -91.597726
where:
bonds (distance) C4'-P energy: -14.678
bonds (distance) P-C4' energy: -17.088
flat angles C4'-P-C4' energy: -20.892
flat angles P-C4'-P energy: -17.719
tors. eta vs tors. theta energy: -21.220
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 145
Temperature: 1.092857
Total energy: -332.211738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.211738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.524054 (E_RNA)
where:
Base-Base interactions energy: -238.079
where: short stacking energy: -95.660
Base-Backbone interact. energy: 0.147
local terms energy: -94.591999
where:
bonds (distance) C4'-P energy: -14.236
bonds (distance) P-C4' energy: -19.865
flat angles C4'-P-C4' energy: -22.390
flat angles P-C4'-P energy: -13.667
tors. eta vs tors. theta energy: -24.433
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 145
Temperature: 1.157143
Total energy: -331.632085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.632085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.806068 (E_RNA)
where:
Base-Base interactions energy: -243.514
where: short stacking energy: -97.427
Base-Backbone interact. energy: -0.777
local terms energy: -87.515769
where:
bonds (distance) C4'-P energy: -13.468
bonds (distance) P-C4' energy: -14.800
flat angles C4'-P-C4' energy: -20.031
flat angles P-C4'-P energy: -9.104
tors. eta vs tors. theta energy: -30.113
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 145
Temperature: 1.221429
Total energy: -294.295850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.295850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.403359 (E_RNA)
where:
Base-Base interactions energy: -213.631
where: short stacking energy: -91.960
Base-Backbone interact. energy: -0.473
local terms energy: -80.299543
where:
bonds (distance) C4'-P energy: -13.399
bonds (distance) P-C4' energy: -17.499
flat angles C4'-P-C4' energy: -21.933
flat angles P-C4'-P energy: -9.183
tors. eta vs tors. theta energy: -18.286
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 145
Temperature: 1.285714
Total energy: -304.346836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.346836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.346836 (E_RNA)
where:
Base-Base interactions energy: -228.910
where: short stacking energy: -93.187
Base-Backbone interact. energy: -0.402
local terms energy: -75.035365
where:
bonds (distance) C4'-P energy: -11.823
bonds (distance) P-C4' energy: -16.678
flat angles C4'-P-C4' energy: -11.645
flat angles P-C4'-P energy: -10.698
tors. eta vs tors. theta energy: -24.191
Dist. restrs. and SS energy: 0.000 (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: 145
Temperature: 1.350000
Total energy: -264.676320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.676320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.936508 (E_RNA)
where:
Base-Base interactions energy: -194.163
where: short stacking energy: -68.099
Base-Backbone interact. energy: -0.210
local terms energy: -70.563873
where:
bonds (distance) C4'-P energy: -11.642
bonds (distance) P-C4' energy: -15.046
flat angles C4'-P-C4' energy: -13.683
flat angles P-C4'-P energy: -12.336
tors. eta vs tors. theta energy: -17.858
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: 8
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -338.504583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.504583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.537152 (E_RNA)
where:
Base-Base interactions energy: -238.407
where: short stacking energy: -97.218
Base-Backbone interact. energy: -0.524
local terms energy: -99.606699
where:
bonds (distance) C4'-P energy: -21.285
bonds (distance) P-C4' energy: -18.903
flat angles C4'-P-C4' energy: -21.985
flat angles P-C4'-P energy: -11.642
tors. eta vs tors. theta energy: -25.792
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 146
Temperature: 0.964286
Total energy: -338.169573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.169573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.271840 (E_RNA)
where:
Base-Base interactions energy: -248.673
where: short stacking energy: -99.994
Base-Backbone interact. energy: 8.747
local terms energy: -98.345353
where:
bonds (distance) C4'-P energy: -18.513
bonds (distance) P-C4' energy: -20.584
flat angles C4'-P-C4' energy: -21.252
flat angles P-C4'-P energy: -10.891
tors. eta vs tors. theta energy: -27.106
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: 4
=====================================
Write number: 146
Temperature: 1.028571
Total energy: -327.639026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.639026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.924091 (E_RNA)
where:
Base-Base interactions energy: -236.087
where: short stacking energy: -92.599
Base-Backbone interact. energy: -0.165
local terms energy: -91.671961
where:
bonds (distance) C4'-P energy: -15.811
bonds (distance) P-C4' energy: -18.705
flat angles C4'-P-C4' energy: -22.648
flat angles P-C4'-P energy: -10.727
tors. eta vs tors. theta energy: -23.782
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 146
Temperature: 1.092857
Total energy: -327.729277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.729277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.758762 (E_RNA)
where:
Base-Base interactions energy: -237.238
where: short stacking energy: -91.267
Base-Backbone interact. energy: -0.286
local terms energy: -90.235479
where:
bonds (distance) C4'-P energy: -22.733
bonds (distance) P-C4' energy: -14.870
flat angles C4'-P-C4' energy: -16.266
flat angles P-C4'-P energy: -12.203
tors. eta vs tors. theta energy: -24.163
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 146
Temperature: 1.157143
Total energy: -314.560083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.560083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.649453 (E_RNA)
where:
Base-Base interactions energy: -229.860
where: short stacking energy: -87.317
Base-Backbone interact. energy: -0.571
local terms energy: -84.218496
where:
bonds (distance) C4'-P energy: -16.294
bonds (distance) P-C4' energy: -16.748
flat angles C4'-P-C4' energy: -18.224
flat angles P-C4'-P energy: -13.628
tors. eta vs tors. theta energy: -19.326
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 146
Temperature: 1.221429
Total energy: -319.389557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.389557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.689654 (E_RNA)
where:
Base-Base interactions energy: -232.123
where: short stacking energy: -94.921
Base-Backbone interact. energy: 0.084
local terms energy: -87.650972
where:
bonds (distance) C4'-P energy: -13.281
bonds (distance) P-C4' energy: -16.889
flat angles C4'-P-C4' energy: -18.593
flat angles P-C4'-P energy: -14.504
tors. eta vs tors. theta energy: -24.383
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 146
Temperature: 1.285714
Total energy: -282.981966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.981966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.097098 (E_RNA)
where:
Base-Base interactions energy: -200.029
where: short stacking energy: -73.625
Base-Backbone interact. energy: -0.341
local terms energy: -82.726235
where:
bonds (distance) C4'-P energy: -16.490
bonds (distance) P-C4' energy: -21.644
flat angles C4'-P-C4' energy: -16.545
flat angles P-C4'-P energy: -14.217
tors. eta vs tors. theta energy: -13.830
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: 6
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -286.528000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.528000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.686429 (E_RNA)
where:
Base-Base interactions energy: -202.904
where: short stacking energy: -77.624
Base-Backbone interact. energy: 0.375
local terms energy: -84.157967
where:
bonds (distance) C4'-P energy: -17.895
bonds (distance) P-C4' energy: -17.456
flat angles C4'-P-C4' energy: -22.969
flat angles P-C4'-P energy: -5.332
tors. eta vs tors. theta energy: -20.506
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: 1, replica: 8
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -336.068994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.068994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.099860 (E_RNA)
where:
Base-Base interactions energy: -239.963
where: short stacking energy: -92.891
Base-Backbone interact. energy: -0.877
local terms energy: -95.259389
where:
bonds (distance) C4'-P energy: -16.420
bonds (distance) P-C4' energy: -17.612
flat angles C4'-P-C4' energy: -21.682
flat angles P-C4'-P energy: -16.507
tors. eta vs tors. theta energy: -23.038
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: 4
=====================================
Write number: 147
Temperature: 0.964286
Total energy: -328.076018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.076018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.184263 (E_RNA)
where:
Base-Base interactions energy: -232.605
where: short stacking energy: -93.807
Base-Backbone interact. energy: 0.115
local terms energy: -95.694933
where:
bonds (distance) C4'-P energy: -17.782
bonds (distance) P-C4' energy: -18.225
flat angles C4'-P-C4' energy: -21.905
flat angles P-C4'-P energy: -13.496
tors. eta vs tors. theta energy: -24.287
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: 3
=====================================
Write number: 147
Temperature: 1.028571
Total energy: -332.813641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.813641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.915873 (E_RNA)
where:
Base-Base interactions energy: -244.944
where: short stacking energy: -101.154
Base-Backbone interact. energy: 4.800
local terms energy: -92.772095
where:
bonds (distance) C4'-P energy: -18.163
bonds (distance) P-C4' energy: -19.939
flat angles C4'-P-C4' energy: -20.370
flat angles P-C4'-P energy: -10.928
tors. eta vs tors. theta energy: -23.371
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: 2
=====================================
Write number: 147
Temperature: 1.092857
Total energy: -319.994950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.994950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.128825 (E_RNA)
where:
Base-Base interactions energy: -227.435
where: short stacking energy: -88.119
Base-Backbone interact. energy: 0.235
local terms energy: -92.928401
where:
bonds (distance) C4'-P energy: -18.483
bonds (distance) P-C4' energy: -18.188
flat angles C4'-P-C4' energy: -19.149
flat angles P-C4'-P energy: -12.770
tors. eta vs tors. theta energy: -24.338
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: 5
=====================================
Write number: 147
Temperature: 1.157143
Total energy: -313.840971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.840971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.029857 (E_RNA)
where:
Base-Base interactions energy: -226.878
where: short stacking energy: -86.631
Base-Backbone interact. energy: -0.469
local terms energy: -86.682843
where:
bonds (distance) C4'-P energy: -16.772
bonds (distance) P-C4' energy: -21.075
flat angles C4'-P-C4' energy: -20.618
flat angles P-C4'-P energy: -6.421
tors. eta vs tors. theta energy: -21.796
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: 1
=====================================
Write number: 147
Temperature: 1.221429
Total energy: -312.489826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.489826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.779546 (E_RNA)
where:
Base-Base interactions energy: -219.175
where: short stacking energy: -85.759
Base-Backbone interact. energy: -1.084
local terms energy: -92.520814
where:
bonds (distance) C4'-P energy: -19.659
bonds (distance) P-C4' energy: -18.788
flat angles C4'-P-C4' energy: -22.664
flat angles P-C4'-P energy: -10.092
tors. eta vs tors. theta energy: -21.318
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: 7
=====================================
Write number: 147
Temperature: 1.285714
Total energy: -294.131573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.131573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.325730 (E_RNA)
where:
Base-Base interactions energy: -205.433
where: short stacking energy: -66.786
Base-Backbone interact. energy: -0.356
local terms energy: -88.536388
where:
bonds (distance) C4'-P energy: -17.074
bonds (distance) P-C4' energy: -19.498
flat angles C4'-P-C4' energy: -22.831
flat angles P-C4'-P energy: -8.839
tors. eta vs tors. theta energy: -20.293
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -268.456094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.456094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.478399 (E_RNA)
where:
Base-Base interactions energy: -195.199
where: short stacking energy: -70.549
Base-Backbone interact. energy: -0.441
local terms energy: -72.838091
where:
bonds (distance) C4'-P energy: -15.111
bonds (distance) P-C4' energy: -17.895
flat angles C4'-P-C4' energy: -15.386
flat angles P-C4'-P energy: -6.904
tors. eta vs tors. theta energy: -17.542
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: 1, replica: 8
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -350.385475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.385475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.508188 (E_RNA)
where:
Base-Base interactions energy: -249.670
where: short stacking energy: -99.390
Base-Backbone interact. energy: -0.694
local terms energy: -100.144279
where:
bonds (distance) C4'-P energy: -22.270
bonds (distance) P-C4' energy: -19.865
flat angles C4'-P-C4' energy: -22.850
flat angles P-C4'-P energy: -13.237
tors. eta vs tors. theta energy: -21.922
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 148
Temperature: 0.964286
Total energy: -329.799100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.799100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.121853 (E_RNA)
where:
Base-Base interactions energy: -236.204
where: short stacking energy: -91.543
Base-Backbone interact. energy: 1.562
local terms energy: -95.479230
where:
bonds (distance) C4'-P energy: -18.548
bonds (distance) P-C4' energy: -16.779
flat angles C4'-P-C4' energy: -18.694
flat angles P-C4'-P energy: -17.822
tors. eta vs tors. theta energy: -23.635
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: 3, replica: 3
=====================================
Write number: 148
Temperature: 1.028571
Total energy: -333.322167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.322167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.442711 (E_RNA)
where:
Base-Base interactions energy: -245.049
where: short stacking energy: -94.513
Base-Backbone interact. energy: 4.865
local terms energy: -93.258727
where:
bonds (distance) C4'-P energy: -18.404
bonds (distance) P-C4' energy: -15.874
flat angles C4'-P-C4' energy: -17.648
flat angles P-C4'-P energy: -14.969
tors. eta vs tors. theta energy: -26.364
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: 148
Temperature: 1.092857
Total energy: -320.489246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.489246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.582277 (E_RNA)
where:
Base-Base interactions energy: -231.084
where: short stacking energy: -88.366
Base-Backbone interact. energy: 0.025
local terms energy: -89.523188
where:
bonds (distance) C4'-P energy: -15.525
bonds (distance) P-C4' energy: -16.720
flat angles C4'-P-C4' energy: -20.074
flat angles P-C4'-P energy: -14.854
tors. eta vs tors. theta energy: -22.351
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 148
Temperature: 1.157143
Total energy: -316.662187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.662187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.725897 (E_RNA)
where:
Base-Base interactions energy: -220.230
where: short stacking energy: -83.222
Base-Backbone interact. energy: 0.042
local terms energy: -96.537902
where:
bonds (distance) C4'-P energy: -22.216
bonds (distance) P-C4' energy: -17.850
flat angles C4'-P-C4' energy: -22.565
flat angles P-C4'-P energy: -10.629
tors. eta vs tors. theta energy: -23.278
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 148
Temperature: 1.221429
Total energy: -300.677776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.677776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.731151 (E_RNA)
where:
Base-Base interactions energy: -221.972
where: short stacking energy: -83.108
Base-Backbone interact. energy: -0.457
local terms energy: -78.302095
where:
bonds (distance) C4'-P energy: -11.738
bonds (distance) P-C4' energy: -19.619
flat angles C4'-P-C4' energy: -17.823
flat angles P-C4'-P energy: -6.459
tors. eta vs tors. theta energy: -22.663
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: 148
Temperature: 1.285714
Total energy: -291.509783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.509783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.537412 (E_RNA)
where:
Base-Base interactions energy: -208.613
where: short stacking energy: -76.190
Base-Backbone interact. energy: -0.237
local terms energy: -82.687767
where:
bonds (distance) C4'-P energy: -16.395
bonds (distance) P-C4' energy: -18.433
flat angles C4'-P-C4' energy: -16.825
flat angles P-C4'-P energy: -13.967
tors. eta vs tors. theta energy: -17.068
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: 8, replica: 6
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -286.179293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.179293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.375413 (E_RNA)
where:
Base-Base interactions energy: -217.852
where: short stacking energy: -80.957
Base-Backbone interact. energy: 0.199
local terms energy: -68.722261
where:
bonds (distance) C4'-P energy: -9.719
bonds (distance) P-C4' energy: -16.419
flat angles C4'-P-C4' energy: -14.528
flat angles P-C4'-P energy: -6.452
tors. eta vs tors. theta energy: -21.604
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -348.237872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.237872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.252148 (E_RNA)
where:
Base-Base interactions energy: -249.178
where: short stacking energy: -97.210
Base-Backbone interact. energy: -0.818
local terms energy: -98.256316
where:
bonds (distance) C4'-P energy: -20.154
bonds (distance) P-C4' energy: -20.274
flat angles C4'-P-C4' energy: -18.627
flat angles P-C4'-P energy: -13.483
tors. eta vs tors. theta energy: -25.718
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: 149
Temperature: 0.964286
Total energy: -340.824067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.824067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.871070 (E_RNA)
where:
Base-Base interactions energy: -244.667
where: short stacking energy: -107.722
Base-Backbone interact. energy: 5.931
local terms energy: -102.135054
where:
bonds (distance) C4'-P energy: -16.937
bonds (distance) P-C4' energy: -24.209
flat angles C4'-P-C4' energy: -19.196
flat angles P-C4'-P energy: -14.401
tors. eta vs tors. theta energy: -27.391
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 149
Temperature: 1.028571
Total energy: -332.854888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.854888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.877147 (E_RNA)
where:
Base-Base interactions energy: -248.548
where: short stacking energy: -98.691
Base-Backbone interact. energy: 0.723
local terms energy: -85.052033
where:
bonds (distance) C4'-P energy: -15.385
bonds (distance) P-C4' energy: -18.086
flat angles C4'-P-C4' energy: -18.633
flat angles P-C4'-P energy: -11.920
tors. eta vs tors. theta energy: -21.028
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: 1
=====================================
Write number: 149
Temperature: 1.092857
Total energy: -336.710129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.710129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.710129 (E_RNA)
where:
Base-Base interactions energy: -247.283
where: short stacking energy: -88.654
Base-Backbone interact. energy: 1.260
local terms energy: -90.687865
where:
bonds (distance) C4'-P energy: -19.050
bonds (distance) P-C4' energy: -21.697
flat angles C4'-P-C4' energy: -19.057
flat angles P-C4'-P energy: -7.500
tors. eta vs tors. theta energy: -23.384
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 149
Temperature: 1.157143
Total energy: -313.351983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.351983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.501928 (E_RNA)
where:
Base-Base interactions energy: -222.330
where: short stacking energy: -93.489
Base-Backbone interact. energy: -0.161
local terms energy: -91.010437
where:
bonds (distance) C4'-P energy: -15.699
bonds (distance) P-C4' energy: -21.071
flat angles C4'-P-C4' energy: -20.496
flat angles P-C4'-P energy: -11.789
tors. eta vs tors. theta energy: -21.955
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: 5
=====================================
Write number: 149
Temperature: 1.221429
Total energy: -319.918508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.918508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.967063 (E_RNA)
where:
Base-Base interactions energy: -235.426
where: short stacking energy: -94.262
Base-Backbone interact. energy: -0.403
local terms energy: -84.137810
where:
bonds (distance) C4'-P energy: -14.637
bonds (distance) P-C4' energy: -16.875
flat angles C4'-P-C4' energy: -17.883
flat angles P-C4'-P energy: -10.631
tors. eta vs tors. theta energy: -24.112
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: 149
Temperature: 1.285714
Total energy: -284.264588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.264588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.509857 (E_RNA)
where:
Base-Base interactions energy: -199.667
where: short stacking energy: -66.831
Base-Backbone interact. energy: -0.289
local terms energy: -84.553352
where:
bonds (distance) C4'-P energy: -19.586
bonds (distance) P-C4' energy: -21.291
flat angles C4'-P-C4' energy: -14.250
flat angles P-C4'-P energy: -16.298
tors. eta vs tors. theta energy: -13.128
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -293.312672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.312672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.745147 (E_RNA)
where:
Base-Base interactions energy: -208.290
where: short stacking energy: -82.656
Base-Backbone interact. energy: -0.446
local terms energy: -85.008822
where:
bonds (distance) C4'-P energy: -16.652
bonds (distance) P-C4' energy: -13.262
flat angles C4'-P-C4' energy: -18.633
flat angles P-C4'-P energy: -15.809
tors. eta vs tors. theta energy: -20.653
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: 3
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -342.697033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.697033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.714009 (E_RNA)
where:
Base-Base interactions energy: -253.709
where: short stacking energy: -95.342
Base-Backbone interact. energy: 4.968
local terms energy: -93.973745
where:
bonds (distance) C4'-P energy: -14.263
bonds (distance) P-C4' energy: -20.848
flat angles C4'-P-C4' energy: -18.639
flat angles P-C4'-P energy: -16.434
tors. eta vs tors. theta energy: -23.789
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: 8
=====================================
Write number: 150
Temperature: 0.964286
Total energy: -351.081277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.081277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.187781 (E_RNA)
where:
Base-Base interactions energy: -254.890
where: short stacking energy: -94.125
Base-Backbone interact. energy: 0.854
local terms energy: -97.151963
where:
bonds (distance) C4'-P energy: -16.772
bonds (distance) P-C4' energy: -19.716
flat angles C4'-P-C4' energy: -21.250
flat angles P-C4'-P energy: -17.852
tors. eta vs tors. theta energy: -21.561
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 150
Temperature: 1.028571
Total energy: -349.660650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.660650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.726115 (E_RNA)
where:
Base-Base interactions energy: -249.068
where: short stacking energy: -101.551
Base-Backbone interact. energy: 2.926
local terms energy: -103.584205
where:
bonds (distance) C4'-P energy: -20.155
bonds (distance) P-C4' energy: -21.340
flat angles C4'-P-C4' energy: -20.429
flat angles P-C4'-P energy: -15.243
tors. eta vs tors. theta energy: -26.416
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 150
Temperature: 1.092857
Total energy: -325.327736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.327736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.412949 (E_RNA)
where:
Base-Base interactions energy: -235.691
where: short stacking energy: -92.780
Base-Backbone interact. energy: 0.440
local terms energy: -90.161603
where:
bonds (distance) C4'-P energy: -14.806
bonds (distance) P-C4' energy: -21.229
flat angles C4'-P-C4' energy: -17.839
flat angles P-C4'-P energy: -13.345
tors. eta vs tors. theta energy: -22.943
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 150
Temperature: 1.157143
Total energy: -309.601566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.601566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.662191 (E_RNA)
where:
Base-Base interactions energy: -219.140
where: short stacking energy: -84.452
Base-Backbone interact. energy: 0.662
local terms energy: -91.183444
where:
bonds (distance) C4'-P energy: -22.134
bonds (distance) P-C4' energy: -18.899
flat angles C4'-P-C4' energy: -13.603
flat angles P-C4'-P energy: -14.550
tors. eta vs tors. theta energy: -21.998
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 150
Temperature: 1.221429
Total energy: -308.059523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.059523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.218588 (E_RNA)
where:
Base-Base interactions energy: -224.210
where: short stacking energy: -90.428
Base-Backbone interact. energy: 2.767
local terms energy: -86.775581
where:
bonds (distance) C4'-P energy: -12.430
bonds (distance) P-C4' energy: -17.528
flat angles C4'-P-C4' energy: -16.760
flat angles P-C4'-P energy: -13.361
tors. eta vs tors. theta energy: -26.697
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: 7
=====================================
Write number: 150
Temperature: 1.285714
Total energy: -278.018644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.018644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.437246 (E_RNA)
where:
Base-Base interactions energy: -197.970
where: short stacking energy: -76.168
Base-Backbone interact. energy: 0.315
local terms energy: -80.782352
where:
bonds (distance) C4'-P energy: -18.991
bonds (distance) P-C4' energy: -19.697
flat angles C4'-P-C4' energy: -17.405
flat angles P-C4'-P energy: -7.870
tors. eta vs tors. theta energy: -16.819
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: 8, replica: 6
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -282.492098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.492098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.820203 (E_RNA)
where:
Base-Base interactions energy: -206.885
where: short stacking energy: -78.821
Base-Backbone interact. energy: -0.284
local terms energy: -75.651210
where:
bonds (distance) C4'-P energy: -13.809
bonds (distance) P-C4' energy: -14.731
flat angles C4'-P-C4' energy: -17.020
flat angles P-C4'-P energy: -11.420
tors. eta vs tors. theta energy: -18.671
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: 1, replica: 3
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -338.527524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.527524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.579072 (E_RNA)
where:
Base-Base interactions energy: -243.031
where: short stacking energy: -99.127
Base-Backbone interact. energy: 4.995
local terms energy: -100.542958
where:
bonds (distance) C4'-P energy: -16.670
bonds (distance) P-C4' energy: -23.734
flat angles C4'-P-C4' energy: -21.452
flat angles P-C4'-P energy: -15.905
tors. eta vs tors. theta energy: -22.783
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 151
Temperature: 0.964286
Total energy: -349.379421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.379421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.388973 (E_RNA)
where:
Base-Base interactions energy: -253.696
where: short stacking energy: -99.657
Base-Backbone interact. energy: -0.649
local terms energy: -95.043397
where:
bonds (distance) C4'-P energy: -18.891
bonds (distance) P-C4' energy: -18.460
flat angles C4'-P-C4' energy: -20.175
flat angles P-C4'-P energy: -14.788
tors. eta vs tors. theta energy: -22.729
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 151
Temperature: 1.028571
Total energy: -342.617927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.617927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.637681 (E_RNA)
where:
Base-Base interactions energy: -246.376
where: short stacking energy: -102.064
Base-Backbone interact. energy: -0.215
local terms energy: -96.046173
where:
bonds (distance) C4'-P energy: -17.505
bonds (distance) P-C4' energy: -18.449
flat angles C4'-P-C4' energy: -21.786
flat angles P-C4'-P energy: -13.097
tors. eta vs tors. theta energy: -25.208
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 151
Temperature: 1.092857
Total energy: -328.791249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.791249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.099891 (E_RNA)
where:
Base-Base interactions energy: -241.426
where: short stacking energy: -89.279
Base-Backbone interact. energy: -0.609
local terms energy: -87.065585
where:
bonds (distance) C4'-P energy: -13.723
bonds (distance) P-C4' energy: -20.895
flat angles C4'-P-C4' energy: -18.072
flat angles P-C4'-P energy: -11.562
tors. eta vs tors. theta energy: -22.814
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 151
Temperature: 1.157143
Total energy: -324.124840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.124840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.256162 (E_RNA)
where:
Base-Base interactions energy: -241.507
where: short stacking energy: -93.058
Base-Backbone interact. energy: -0.248
local terms energy: -82.501110
where:
bonds (distance) C4'-P energy: -17.077
bonds (distance) P-C4' energy: -16.142
flat angles C4'-P-C4' energy: -18.502
flat angles P-C4'-P energy: -8.967
tors. eta vs tors. theta energy: -21.813
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 151
Temperature: 1.221429
Total energy: -299.055746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.055746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.088126 (E_RNA)
where:
Base-Base interactions energy: -215.029
where: short stacking energy: -86.208
Base-Backbone interact. energy: -0.405
local terms energy: -83.653909
where:
bonds (distance) C4'-P energy: -13.605
bonds (distance) P-C4' energy: -16.755
flat angles C4'-P-C4' energy: -16.739
flat angles P-C4'-P energy: -15.595
tors. eta vs tors. theta energy: -20.960
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 151
Temperature: 1.285714
Total energy: -287.651453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.651453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.813921 (E_RNA)
where:
Base-Base interactions energy: -207.673
where: short stacking energy: -75.187
Base-Backbone interact. energy: -0.438
local terms energy: -79.702324
where:
bonds (distance) C4'-P energy: -17.137
bonds (distance) P-C4' energy: -17.833
flat angles C4'-P-C4' energy: -13.382
flat angles P-C4'-P energy: -13.438
tors. eta vs tors. theta energy: -17.912
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: 6
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -288.679049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.679049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.921308 (E_RNA)
where:
Base-Base interactions energy: -200.046
where: short stacking energy: -80.513
Base-Backbone interact. energy: -0.390
local terms energy: -88.485156
where:
bonds (distance) C4'-P energy: -14.200
bonds (distance) P-C4' energy: -18.572
flat angles C4'-P-C4' energy: -17.791
flat angles P-C4'-P energy: -13.386
tors. eta vs tors. theta energy: -24.537
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: 152
Temperature: 0.900000
Total energy: -345.816864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.816864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.842817 (E_RNA)
where:
Base-Base interactions energy: -256.051
where: short stacking energy: -99.367
Base-Backbone interact. energy: 5.039
local terms energy: -94.830588
where:
bonds (distance) C4'-P energy: -20.439
bonds (distance) P-C4' energy: -15.198
flat angles C4'-P-C4' energy: -21.035
flat angles P-C4'-P energy: -10.030
tors. eta vs tors. theta energy: -28.128
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 152
Temperature: 0.964286
Total energy: -336.066192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.066192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.118119 (E_RNA)
where:
Base-Base interactions energy: -240.359
where: short stacking energy: -97.386
Base-Backbone interact. energy: -0.255
local terms energy: -95.504194
where:
bonds (distance) C4'-P energy: -21.823
bonds (distance) P-C4' energy: -17.081
flat angles C4'-P-C4' energy: -21.582
flat angles P-C4'-P energy: -11.712
tors. eta vs tors. theta energy: -23.307
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: 152
Temperature: 1.028571
Total energy: -331.804842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.804842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.082651 (E_RNA)
where:
Base-Base interactions energy: -238.099
where: short stacking energy: -97.147
Base-Backbone interact. energy: -0.977
local terms energy: -93.007280
where:
bonds (distance) C4'-P energy: -14.710
bonds (distance) P-C4' energy: -20.872
flat angles C4'-P-C4' energy: -19.244
flat angles P-C4'-P energy: -13.003
tors. eta vs tors. theta energy: -25.178
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 152
Temperature: 1.092857
Total energy: -338.431727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.431727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.530878 (E_RNA)
where:
Base-Base interactions energy: -241.429
where: short stacking energy: -99.270
Base-Backbone interact. energy: -0.493
local terms energy: -96.609093
where:
bonds (distance) C4'-P energy: -14.846
bonds (distance) P-C4' energy: -15.541
flat angles C4'-P-C4' energy: -24.125
flat angles P-C4'-P energy: -16.896
tors. eta vs tors. theta energy: -25.201
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: 5
=====================================
Write number: 152
Temperature: 1.157143
Total energy: -320.105054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.105054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.183411 (E_RNA)
where:
Base-Base interactions energy: -231.388
where: short stacking energy: -87.266
Base-Backbone interact. energy: -0.650
local terms energy: -88.144977
where:
bonds (distance) C4'-P energy: -17.923
bonds (distance) P-C4' energy: -22.655
flat angles C4'-P-C4' energy: -13.182
flat angles P-C4'-P energy: -13.281
tors. eta vs tors. theta energy: -21.104
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 152
Temperature: 1.221429
Total energy: -298.785224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.785224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.861103 (E_RNA)
where:
Base-Base interactions energy: -215.494
where: short stacking energy: -79.513
Base-Backbone interact. energy: 1.150
local terms energy: -84.516471
where:
bonds (distance) C4'-P energy: -13.954
bonds (distance) P-C4' energy: -15.053
flat angles C4'-P-C4' energy: -19.973
flat angles P-C4'-P energy: -13.139
tors. eta vs tors. theta energy: -22.397
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: 152
Temperature: 1.285714
Total energy: -287.289623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.289623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.362693 (E_RNA)
where:
Base-Base interactions energy: -203.332
where: short stacking energy: -72.283
Base-Backbone interact. energy: -0.686
local terms energy: -83.345131
where:
bonds (distance) C4'-P energy: -19.980
bonds (distance) P-C4' energy: -20.801
flat angles C4'-P-C4' energy: -18.582
flat angles P-C4'-P energy: -8.927
tors. eta vs tors. theta energy: -15.055
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -279.622847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.622847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.940715 (E_RNA)
where:
Base-Base interactions energy: -195.213
where: short stacking energy: -69.981
Base-Backbone interact. energy: -0.470
local terms energy: -84.257813
where:
bonds (distance) C4'-P energy: -17.441
bonds (distance) P-C4' energy: -20.489
flat angles C4'-P-C4' energy: -16.769
flat angles P-C4'-P energy: -13.208
tors. eta vs tors. theta energy: -16.350
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -350.930891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.930891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.963676 (E_RNA)
where:
Base-Base interactions energy: -252.653
where: short stacking energy: -101.129
Base-Backbone interact. energy: 4.885
local terms energy: -103.195872
where:
bonds (distance) C4'-P energy: -21.839
bonds (distance) P-C4' energy: -22.157
flat angles C4'-P-C4' energy: -21.082
flat angles P-C4'-P energy: -12.846
tors. eta vs tors. theta energy: -25.271
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: 153
Temperature: 0.964286
Total energy: -336.005321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.005321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.032342 (E_RNA)
where:
Base-Base interactions energy: -237.884
where: short stacking energy: -94.374
Base-Backbone interact. energy: -0.195
local terms energy: -97.953545
where:
bonds (distance) C4'-P energy: -18.371
bonds (distance) P-C4' energy: -19.845
flat angles C4'-P-C4' energy: -22.256
flat angles P-C4'-P energy: -15.077
tors. eta vs tors. theta energy: -22.404
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: 153
Temperature: 1.028571
Total energy: -334.106617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.106617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.292653 (E_RNA)
where:
Base-Base interactions energy: -234.846
where: short stacking energy: -97.089
Base-Backbone interact. energy: -0.458
local terms energy: -98.988617
where:
bonds (distance) C4'-P energy: -20.700
bonds (distance) P-C4' energy: -19.521
flat angles C4'-P-C4' energy: -19.720
flat angles P-C4'-P energy: -12.054
tors. eta vs tors. theta energy: -26.992
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: 153
Temperature: 1.092857
Total energy: -323.517010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.517010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.630773 (E_RNA)
where:
Base-Base interactions energy: -225.537
where: short stacking energy: -86.957
Base-Backbone interact. energy: -0.015
local terms energy: -98.078698
where:
bonds (distance) C4'-P energy: -18.224
bonds (distance) P-C4' energy: -22.359
flat angles C4'-P-C4' energy: -19.789
flat angles P-C4'-P energy: -14.604
tors. eta vs tors. theta energy: -23.103
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 153
Temperature: 1.157143
Total energy: -320.469442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.469442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.518467 (E_RNA)
where:
Base-Base interactions energy: -229.632
where: short stacking energy: -95.157
Base-Backbone interact. energy: 2.199
local terms energy: -93.085248
where:
bonds (distance) C4'-P energy: -15.128
bonds (distance) P-C4' energy: -20.020
flat angles C4'-P-C4' energy: -17.409
flat angles P-C4'-P energy: -13.068
tors. eta vs tors. theta energy: -27.461
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: 153
Temperature: 1.221429
Total energy: -285.457376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.457376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.565465 (E_RNA)
where:
Base-Base interactions energy: -203.867
where: short stacking energy: -82.471
Base-Backbone interact. energy: -0.411
local terms energy: -81.287536
where:
bonds (distance) C4'-P energy: -12.793
bonds (distance) P-C4' energy: -18.645
flat angles C4'-P-C4' energy: -19.183
flat angles P-C4'-P energy: -10.888
tors. eta vs tors. theta energy: -19.778
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 153
Temperature: 1.285714
Total energy: -289.975107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.975107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.026146 (E_RNA)
where:
Base-Base interactions energy: -207.485
where: short stacking energy: -83.888
Base-Backbone interact. energy: -0.137
local terms energy: -82.404875
where:
bonds (distance) C4'-P energy: -15.084
bonds (distance) P-C4' energy: -15.652
flat angles C4'-P-C4' energy: -21.030
flat angles P-C4'-P energy: -10.651
tors. eta vs tors. theta energy: -19.988
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -283.160168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.160168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.290901 (E_RNA)
where:
Base-Base interactions energy: -202.840
where: short stacking energy: -81.034
Base-Backbone interact. energy: -0.457
local terms energy: -79.994501
where:
bonds (distance) C4'-P energy: -20.985
bonds (distance) P-C4' energy: -8.118
flat angles C4'-P-C4' energy: -21.600
flat angles P-C4'-P energy: -14.846
tors. eta vs tors. theta energy: -14.446
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -345.964524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.964524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.033131 (E_RNA)
where:
Base-Base interactions energy: -253.419
where: short stacking energy: -95.142
Base-Backbone interact. energy: 5.205
local terms energy: -97.819414
where:
bonds (distance) C4'-P energy: -16.487
bonds (distance) P-C4' energy: -19.759
flat angles C4'-P-C4' energy: -22.236
flat angles P-C4'-P energy: -14.682
tors. eta vs tors. theta energy: -24.655
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 154
Temperature: 0.964286
Total energy: -327.807764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.807764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.927675 (E_RNA)
where:
Base-Base interactions energy: -233.618
where: short stacking energy: -87.005
Base-Backbone interact. energy: -0.126
local terms energy: -94.183781
where:
bonds (distance) C4'-P energy: -14.310
bonds (distance) P-C4' energy: -22.601
flat angles C4'-P-C4' energy: -19.610
flat angles P-C4'-P energy: -15.600
tors. eta vs tors. theta energy: -22.062
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 154
Temperature: 1.028571
Total energy: -330.576829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.576829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.928906 (E_RNA)
where:
Base-Base interactions energy: -227.968
where: short stacking energy: -86.643
Base-Backbone interact. energy: -0.241
local terms energy: -102.720866
where:
bonds (distance) C4'-P energy: -19.439
bonds (distance) P-C4' energy: -21.767
flat angles C4'-P-C4' energy: -20.690
flat angles P-C4'-P energy: -16.610
tors. eta vs tors. theta energy: -24.215
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: 154
Temperature: 1.092857
Total energy: -315.357816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.357816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.482910 (E_RNA)
where:
Base-Base interactions energy: -222.227
where: short stacking energy: -87.981
Base-Backbone interact. energy: -0.464
local terms energy: -92.791758
where:
bonds (distance) C4'-P energy: -17.448
bonds (distance) P-C4' energy: -20.197
flat angles C4'-P-C4' energy: -19.021
flat angles P-C4'-P energy: -12.849
tors. eta vs tors. theta energy: -23.276
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: 6
=====================================
Write number: 154
Temperature: 1.157143
Total energy: -316.111926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.111926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.111926 (E_RNA)
where:
Base-Base interactions energy: -232.631
where: short stacking energy: -95.969
Base-Backbone interact. energy: -0.545
local terms energy: -82.935988
where:
bonds (distance) C4'-P energy: -14.006
bonds (distance) P-C4' energy: -14.925
flat angles C4'-P-C4' energy: -16.466
flat angles P-C4'-P energy: -14.211
tors. eta vs tors. theta energy: -23.328
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: 6, replica: 1
=====================================
Write number: 154
Temperature: 1.221429
Total energy: -317.982134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.982134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.075864 (E_RNA)
where:
Base-Base interactions energy: -233.978
where: short stacking energy: -85.507
Base-Backbone interact. energy: 0.141
local terms energy: -84.238795
where:
bonds (distance) C4'-P energy: -15.315
bonds (distance) P-C4' energy: -15.144
flat angles C4'-P-C4' energy: -18.162
flat angles P-C4'-P energy: -14.386
tors. eta vs tors. theta energy: -21.233
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 154
Temperature: 1.285714
Total energy: -289.583817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.583817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.625834 (E_RNA)
where:
Base-Base interactions energy: -216.866
where: short stacking energy: -74.566
Base-Backbone interact. energy: -1.367
local terms energy: -71.393022
where:
bonds (distance) C4'-P energy: -13.389
bonds (distance) P-C4' energy: -18.437
flat angles C4'-P-C4' energy: -17.898
flat angles P-C4'-P energy: -4.362
tors. eta vs tors. theta energy: -17.307
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: 8, replica: 7
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -282.214025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.214025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.294256 (E_RNA)
where:
Base-Base interactions energy: -201.935
where: short stacking energy: -74.815
Base-Backbone interact. energy: -0.837
local terms energy: -79.521902
where:
bonds (distance) C4'-P energy: -15.588
bonds (distance) P-C4' energy: -15.750
flat angles C4'-P-C4' energy: -17.341
flat angles P-C4'-P energy: -14.148
tors. eta vs tors. theta energy: -16.696
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -346.173562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.173562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.310934 (E_RNA)
where:
Base-Base interactions energy: -246.847
where: short stacking energy: -99.999
Base-Backbone interact. energy: 4.868
local terms energy: -104.331674
where:
bonds (distance) C4'-P energy: -22.436
bonds (distance) P-C4' energy: -20.263
flat angles C4'-P-C4' energy: -18.239
flat angles P-C4'-P energy: -15.694
tors. eta vs tors. theta energy: -27.701
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 155
Temperature: 0.964286
Total energy: -329.694438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.694438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.842319 (E_RNA)
where:
Base-Base interactions energy: -229.544
where: short stacking energy: -95.703
Base-Backbone interact. energy: -0.175
local terms energy: -100.123520
where:
bonds (distance) C4'-P energy: -20.953
bonds (distance) P-C4' energy: -21.063
flat angles C4'-P-C4' energy: -18.043
flat angles P-C4'-P energy: -15.205
tors. eta vs tors. theta energy: -24.859
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 155
Temperature: 1.028571
Total energy: -326.474761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.474761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.500898 (E_RNA)
where:
Base-Base interactions energy: -230.040
where: short stacking energy: -89.705
Base-Backbone interact. energy: -1.158
local terms energy: -95.303151
where:
bonds (distance) C4'-P energy: -18.234
bonds (distance) P-C4' energy: -18.977
flat angles C4'-P-C4' energy: -22.639
flat angles P-C4'-P energy: -11.870
tors. eta vs tors. theta energy: -23.583
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 155
Temperature: 1.092857
Total energy: -319.101608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.101608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.129031 (E_RNA)
where:
Base-Base interactions energy: -232.572
where: short stacking energy: -92.373
Base-Backbone interact. energy: -0.742
local terms energy: -85.815090
where:
bonds (distance) C4'-P energy: -8.840
bonds (distance) P-C4' energy: -17.925
flat angles C4'-P-C4' energy: -18.913
flat angles P-C4'-P energy: -17.255
tors. eta vs tors. theta energy: -22.881
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: 155
Temperature: 1.157143
Total energy: -320.184804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.184804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.222544 (E_RNA)
where:
Base-Base interactions energy: -234.111
where: short stacking energy: -93.342
Base-Backbone interact. energy: -0.507
local terms energy: -85.604543
where:
bonds (distance) C4'-P energy: -14.842
bonds (distance) P-C4' energy: -12.278
flat angles C4'-P-C4' energy: -18.995
flat angles P-C4'-P energy: -16.323
tors. eta vs tors. theta energy: -23.167
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: 155
Temperature: 1.221429
Total energy: -305.416907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.416907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.713157 (E_RNA)
where:
Base-Base interactions energy: -220.385
where: short stacking energy: -85.425
Base-Backbone interact. energy: -0.441
local terms energy: -84.886603
where:
bonds (distance) C4'-P energy: -15.299
bonds (distance) P-C4' energy: -20.425
flat angles C4'-P-C4' energy: -15.857
flat angles P-C4'-P energy: -12.107
tors. eta vs tors. theta energy: -21.199
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: 155
Temperature: 1.285714
Total energy: -313.056555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.056555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.075465 (E_RNA)
where:
Base-Base interactions energy: -228.500
where: short stacking energy: -89.527
Base-Backbone interact. energy: 1.273
local terms energy: -85.848604
where:
bonds (distance) C4'-P energy: -13.017
bonds (distance) P-C4' energy: -14.830
flat angles C4'-P-C4' energy: -18.218
flat angles P-C4'-P energy: -13.646
tors. eta vs tors. theta energy: -26.138
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: 155
Temperature: 1.350000
Total energy: -283.128821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.128821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.408573 (E_RNA)
where:
Base-Base interactions energy: -211.823
where: short stacking energy: -79.987
Base-Backbone interact. energy: -0.856
local terms energy: -70.729975
where:
bonds (distance) C4'-P energy: -6.520
bonds (distance) P-C4' energy: -21.294
flat angles C4'-P-C4' energy: -14.626
flat angles P-C4'-P energy: -10.696
tors. eta vs tors. theta energy: -17.593
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -343.349286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.349286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.429680 (E_RNA)
where:
Base-Base interactions energy: -249.792
where: short stacking energy: -92.657
Base-Backbone interact. energy: -1.358
local terms energy: -92.279231
where:
bonds (distance) C4'-P energy: -20.052
bonds (distance) P-C4' energy: -19.140
flat angles C4'-P-C4' energy: -19.436
flat angles P-C4'-P energy: -13.019
tors. eta vs tors. theta energy: -20.631
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: 3
=====================================
Write number: 156
Temperature: 0.964286
Total energy: -345.592027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.592027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.670177 (E_RNA)
where:
Base-Base interactions energy: -250.210
where: short stacking energy: -99.569
Base-Backbone interact. energy: 5.654
local terms energy: -101.113797
where:
bonds (distance) C4'-P energy: -20.498
bonds (distance) P-C4' energy: -15.347
flat angles C4'-P-C4' energy: -22.174
flat angles P-C4'-P energy: -16.905
tors. eta vs tors. theta energy: -26.190
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 156
Temperature: 1.028571
Total energy: -330.877507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.877507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.034176 (E_RNA)
where:
Base-Base interactions energy: -239.722
where: short stacking energy: -93.892
Base-Backbone interact. energy: 0.357
local terms energy: -91.669808
where:
bonds (distance) C4'-P energy: -17.580
bonds (distance) P-C4' energy: -19.834
flat angles C4'-P-C4' energy: -23.428
flat angles P-C4'-P energy: -7.101
tors. eta vs tors. theta energy: -23.727
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 156
Temperature: 1.092857
Total energy: -323.644033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.644033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.752201 (E_RNA)
where:
Base-Base interactions energy: -230.355
where: short stacking energy: -96.742
Base-Backbone interact. energy: -0.446
local terms energy: -92.951890
where:
bonds (distance) C4'-P energy: -13.825
bonds (distance) P-C4' energy: -20.400
flat angles C4'-P-C4' energy: -21.726
flat angles P-C4'-P energy: -12.412
tors. eta vs tors. theta energy: -24.588
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 156
Temperature: 1.157143
Total energy: -320.914185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.914185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.937289 (E_RNA)
where:
Base-Base interactions energy: -230.461
where: short stacking energy: -93.257
Base-Backbone interact. energy: 0.347
local terms energy: -90.822937
where:
bonds (distance) C4'-P energy: -14.462
bonds (distance) P-C4' energy: -14.069
flat angles C4'-P-C4' energy: -21.571
flat angles P-C4'-P energy: -17.516
tors. eta vs tors. theta energy: -23.205
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: 5
=====================================
Write number: 156
Temperature: 1.221429
Total energy: -293.460925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.460925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.529752 (E_RNA)
where:
Base-Base interactions energy: -219.246
where: short stacking energy: -83.814
Base-Backbone interact. energy: 5.449
local terms energy: -79.732615
where:
bonds (distance) C4'-P energy: -16.525
bonds (distance) P-C4' energy: -12.759
flat angles C4'-P-C4' energy: -16.637
flat angles P-C4'-P energy: -12.344
tors. eta vs tors. theta energy: -21.467
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: 1
=====================================
Write number: 156
Temperature: 1.285714
Total energy: -319.622828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.622828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.697519 (E_RNA)
where:
Base-Base interactions energy: -225.850
where: short stacking energy: -91.301
Base-Backbone interact. energy: 0.472
local terms energy: -94.319129
where:
bonds (distance) C4'-P energy: -16.300
bonds (distance) P-C4' energy: -14.940
flat angles C4'-P-C4' energy: -20.691
flat angles P-C4'-P energy: -15.504
tors. eta vs tors. theta energy: -26.884
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: 7
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -284.595937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.595937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.695609 (E_RNA)
where:
Base-Base interactions energy: -201.317
where: short stacking energy: -73.954
Base-Backbone interact. energy: -0.751
local terms energy: -82.627978
where:
bonds (distance) C4'-P energy: -17.341
bonds (distance) P-C4' energy: -12.226
flat angles C4'-P-C4' energy: -19.426
flat angles P-C4'-P energy: -14.856
tors. eta vs tors. theta energy: -18.780
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -340.548116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.548116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.682102 (E_RNA)
where:
Base-Base interactions energy: -240.854
where: short stacking energy: -100.936
Base-Backbone interact. energy: -1.163
local terms energy: -98.665146
where:
bonds (distance) C4'-P energy: -20.987
bonds (distance) P-C4' energy: -17.479
flat angles C4'-P-C4' energy: -22.212
flat angles P-C4'-P energy: -15.016
tors. eta vs tors. theta energy: -22.970
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: 2, replica: 3
=====================================
Write number: 157
Temperature: 0.964286
Total energy: -338.318511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.318511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.374908 (E_RNA)
where:
Base-Base interactions energy: -257.266
where: short stacking energy: -92.616
Base-Backbone interact. energy: 5.498
local terms energy: -86.607325
where:
bonds (distance) C4'-P energy: -19.754
bonds (distance) P-C4' energy: -18.234
flat angles C4'-P-C4' energy: -13.750
flat angles P-C4'-P energy: -11.466
tors. eta vs tors. theta energy: -23.404
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: 6
=====================================
Write number: 157
Temperature: 1.028571
Total energy: -340.800224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.800224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.930339 (E_RNA)
where:
Base-Base interactions energy: -242.360
where: short stacking energy: -99.528
Base-Backbone interact. energy: -1.208
local terms energy: -97.362092
where:
bonds (distance) C4'-P energy: -18.942
bonds (distance) P-C4' energy: -20.101
flat angles C4'-P-C4' energy: -21.839
flat angles P-C4'-P energy: -13.211
tors. eta vs tors. theta energy: -23.269
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: 4
=====================================
Write number: 157
Temperature: 1.092857
Total energy: -320.219153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.219153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.312814 (E_RNA)
where:
Base-Base interactions energy: -234.201
where: short stacking energy: -92.639
Base-Backbone interact. energy: -0.244
local terms energy: -85.868094
where:
bonds (distance) C4'-P energy: -21.980
bonds (distance) P-C4' energy: -13.341
flat angles C4'-P-C4' energy: -12.325
flat angles P-C4'-P energy: -15.673
tors. eta vs tors. theta energy: -22.550
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 157
Temperature: 1.157143
Total energy: -320.086693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.086693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.159215 (E_RNA)
where:
Base-Base interactions energy: -231.386
where: short stacking energy: -88.685
Base-Backbone interact. energy: -0.489
local terms energy: -88.284900
where:
bonds (distance) C4'-P energy: -17.703
bonds (distance) P-C4' energy: -16.724
flat angles C4'-P-C4' energy: -18.964
flat angles P-C4'-P energy: -11.347
tors. eta vs tors. theta energy: -23.547
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 157
Temperature: 1.221429
Total energy: -321.205793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.205793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.226131 (E_RNA)
where:
Base-Base interactions energy: -234.665
where: short stacking energy: -84.970
Base-Backbone interact. energy: 1.173
local terms energy: -87.733937
where:
bonds (distance) C4'-P energy: -17.186
bonds (distance) P-C4' energy: -18.532
flat angles C4'-P-C4' energy: -17.629
flat angles P-C4'-P energy: -11.529
tors. eta vs tors. theta energy: -22.858
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: 5
=====================================
Write number: 157
Temperature: 1.285714
Total energy: -290.267115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.267115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.426183 (E_RNA)
where:
Base-Base interactions energy: -210.642
where: short stacking energy: -74.808
Base-Backbone interact. energy: -0.402
local terms energy: -79.382644
where:
bonds (distance) C4'-P energy: -13.874
bonds (distance) P-C4' energy: -9.844
flat angles C4'-P-C4' energy: -20.949
flat angles P-C4'-P energy: -12.146
tors. eta vs tors. theta energy: -22.570
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -292.014075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.014075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.082427 (E_RNA)
where:
Base-Base interactions energy: -216.167
where: short stacking energy: -87.605
Base-Backbone interact. energy: -1.250
local terms energy: -74.665160
where:
bonds (distance) C4'-P energy: -15.529
bonds (distance) P-C4' energy: -10.359
flat angles C4'-P-C4' energy: -17.324
flat angles P-C4'-P energy: -8.457
tors. eta vs tors. theta energy: -22.996
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -345.985300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.985300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.040758 (E_RNA)
where:
Base-Base interactions energy: -254.806
where: short stacking energy: -91.011
Base-Backbone interact. energy: 5.932
local terms energy: -97.166874
where:
bonds (distance) C4'-P energy: -19.808
bonds (distance) P-C4' energy: -20.484
flat angles C4'-P-C4' energy: -18.940
flat angles P-C4'-P energy: -14.610
tors. eta vs tors. theta energy: -23.325
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 158
Temperature: 0.964286
Total energy: -342.650946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.650946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.859436 (E_RNA)
where:
Base-Base interactions energy: -240.730
where: short stacking energy: -97.160
Base-Backbone interact. energy: 0.384
local terms energy: -102.513872
where:
bonds (distance) C4'-P energy: -20.770
bonds (distance) P-C4' energy: -20.551
flat angles C4'-P-C4' energy: -21.915
flat angles P-C4'-P energy: -15.754
tors. eta vs tors. theta energy: -23.524
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 158
Temperature: 1.028571
Total energy: -326.699814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.699814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.707889 (E_RNA)
where:
Base-Base interactions energy: -235.188
where: short stacking energy: -90.245
Base-Backbone interact. energy: 0.041
local terms energy: -91.560212
where:
bonds (distance) C4'-P energy: -14.691
bonds (distance) P-C4' energy: -22.356
flat angles C4'-P-C4' energy: -16.184
flat angles P-C4'-P energy: -15.304
tors. eta vs tors. theta energy: -23.026
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 158
Temperature: 1.092857
Total energy: -324.368626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.368626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.551584 (E_RNA)
where:
Base-Base interactions energy: -229.687
where: short stacking energy: -88.861
Base-Backbone interact. energy: -0.922
local terms energy: -93.943172
where:
bonds (distance) C4'-P energy: -20.945
bonds (distance) P-C4' energy: -21.195
flat angles C4'-P-C4' energy: -18.802
flat angles P-C4'-P energy: -7.803
tors. eta vs tors. theta energy: -25.198
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 158
Temperature: 1.157143
Total energy: -327.752647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.752647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.866520 (E_RNA)
where:
Base-Base interactions energy: -235.643
where: short stacking energy: -94.337
Base-Backbone interact. energy: 1.882
local terms energy: -94.106192
where:
bonds (distance) C4'-P energy: -18.370
bonds (distance) P-C4' energy: -19.961
flat angles C4'-P-C4' energy: -20.498
flat angles P-C4'-P energy: -12.707
tors. eta vs tors. theta energy: -22.571
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: 6, replica: 8
=====================================
Write number: 158
Temperature: 1.221429
Total energy: -299.819447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.819447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.215217 (E_RNA)
where:
Base-Base interactions energy: -227.466
where: short stacking energy: -87.471
Base-Backbone interact. energy: -0.557
local terms energy: -72.192660
where:
bonds (distance) C4'-P energy: -9.314
bonds (distance) P-C4' energy: -13.945
flat angles C4'-P-C4' energy: -16.528
flat angles P-C4'-P energy: -13.207
tors. eta vs tors. theta energy: -19.198
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: 7, replica: 5
=====================================
Write number: 158
Temperature: 1.285714
Total energy: -299.402161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.402161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.554801 (E_RNA)
where:
Base-Base interactions energy: -211.670
where: short stacking energy: -84.646
Base-Backbone interact. energy: -0.473
local terms energy: -87.411090
where:
bonds (distance) C4'-P energy: -18.777
bonds (distance) P-C4' energy: -18.770
flat angles C4'-P-C4' energy: -17.112
flat angles P-C4'-P energy: -12.084
tors. eta vs tors. theta energy: -20.669
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: 158
Temperature: 1.350000
Total energy: -284.660817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.660817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.704572 (E_RNA)
where:
Base-Base interactions energy: -202.176
where: short stacking energy: -69.427
Base-Backbone interact. energy: -0.778
local terms energy: -81.750056
where:
bonds (distance) C4'-P energy: -17.756
bonds (distance) P-C4' energy: -20.312
flat angles C4'-P-C4' energy: -17.010
flat angles P-C4'-P energy: -8.668
tors. eta vs tors. theta energy: -18.004
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -340.834658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.834658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.848262 (E_RNA)
where:
Base-Base interactions energy: -239.914
where: short stacking energy: -102.275
Base-Backbone interact. energy: 5.884
local terms energy: -106.817547
where:
bonds (distance) C4'-P energy: -22.899
bonds (distance) P-C4' energy: -21.507
flat angles C4'-P-C4' energy: -18.446
flat angles P-C4'-P energy: -17.048
tors. eta vs tors. theta energy: -26.918
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 159
Temperature: 0.964286
Total energy: -326.178234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.178234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.218343 (E_RNA)
where:
Base-Base interactions energy: -227.193
where: short stacking energy: -93.142
Base-Backbone interact. energy: 0.597
local terms energy: -99.623087
where:
bonds (distance) C4'-P energy: -20.651
bonds (distance) P-C4' energy: -22.237
flat angles C4'-P-C4' energy: -17.035
flat angles P-C4'-P energy: -15.670
tors. eta vs tors. theta energy: -24.030
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 159
Temperature: 1.028571
Total energy: -333.434471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.434471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.583928 (E_RNA)
where:
Base-Base interactions energy: -233.919
where: short stacking energy: -96.685
Base-Backbone interact. energy: -0.534
local terms energy: -99.130844
where:
bonds (distance) C4'-P energy: -20.882
bonds (distance) P-C4' energy: -19.759
flat angles C4'-P-C4' energy: -21.411
flat angles P-C4'-P energy: -12.655
tors. eta vs tors. theta energy: -24.423
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: 159
Temperature: 1.092857
Total energy: -338.441734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.441734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.558114 (E_RNA)
where:
Base-Base interactions energy: -243.101
where: short stacking energy: -93.053
Base-Backbone interact. energy: 2.452
local terms energy: -97.908904
where:
bonds (distance) C4'-P energy: -18.999
bonds (distance) P-C4' energy: -17.357
flat angles C4'-P-C4' energy: -21.635
flat angles P-C4'-P energy: -15.209
tors. eta vs tors. theta energy: -24.708
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: 4
=====================================
Write number: 159
Temperature: 1.157143
Total energy: -305.318199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.318199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.400079 (E_RNA)
where:
Base-Base interactions energy: -223.844
where: short stacking energy: -80.228
Base-Backbone interact. energy: 0.416
local terms energy: -81.972249
where:
bonds (distance) C4'-P energy: -15.244
bonds (distance) P-C4' energy: -19.689
flat angles C4'-P-C4' energy: -13.878
flat angles P-C4'-P energy: -12.867
tors. eta vs tors. theta energy: -20.295
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: 5
=====================================
Write number: 159
Temperature: 1.221429
Total energy: -293.351882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.351882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.419707 (E_RNA)
where:
Base-Base interactions energy: -213.625
where: short stacking energy: -82.172
Base-Backbone interact. energy: -0.228
local terms energy: -79.567063
where:
bonds (distance) C4'-P energy: -16.914
bonds (distance) P-C4' energy: -11.172
flat angles C4'-P-C4' energy: -19.864
flat angles P-C4'-P energy: -11.149
tors. eta vs tors. theta energy: -20.469
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: 8
=====================================
Write number: 159
Temperature: 1.285714
Total energy: -284.587933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.587933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.609541 (E_RNA)
where:
Base-Base interactions energy: -200.289
where: short stacking energy: -74.820
Base-Backbone interact. energy: -0.456
local terms energy: -83.863821
where:
bonds (distance) C4'-P energy: -15.151
bonds (distance) P-C4' energy: -19.163
flat angles C4'-P-C4' energy: -21.568
flat angles P-C4'-P energy: -7.720
tors. eta vs tors. theta energy: -20.261
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -271.488199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.488199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.935452 (E_RNA)
where:
Base-Base interactions energy: -198.900
where: short stacking energy: -76.554
Base-Backbone interact. energy: -0.346
local terms energy: -72.689761
where:
bonds (distance) C4'-P energy: -8.314
bonds (distance) P-C4' energy: -12.665
flat angles C4'-P-C4' energy: -21.719
flat angles P-C4'-P energy: -10.796
tors. eta vs tors. theta energy: -19.195
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -348.998475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.998475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.077105 (E_RNA)
where:
Base-Base interactions energy: -252.939
where: short stacking energy: -100.374
Base-Backbone interact. energy: 4.870
local terms energy: -101.007567
where:
bonds (distance) C4'-P energy: -21.325
bonds (distance) P-C4' energy: -21.701
flat angles C4'-P-C4' energy: -21.696
flat angles P-C4'-P energy: -10.740
tors. eta vs tors. theta energy: -25.545
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 160
Temperature: 0.964286
Total energy: -328.122931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.122931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.394243 (E_RNA)
where:
Base-Base interactions energy: -229.271
where: short stacking energy: -91.074
Base-Backbone interact. energy: -0.173
local terms energy: -98.949860
where:
bonds (distance) C4'-P energy: -17.350
bonds (distance) P-C4' energy: -19.715
flat angles C4'-P-C4' energy: -19.958
flat angles P-C4'-P energy: -16.586
tors. eta vs tors. theta energy: -25.340
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 160
Temperature: 1.028571
Total energy: -337.208656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.208656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.255396 (E_RNA)
where:
Base-Base interactions energy: -243.103
where: short stacking energy: -90.406
Base-Backbone interact. energy: 0.290
local terms energy: -94.442387
where:
bonds (distance) C4'-P energy: -17.732
bonds (distance) P-C4' energy: -19.341
flat angles C4'-P-C4' energy: -19.095
flat angles P-C4'-P energy: -14.972
tors. eta vs tors. theta energy: -23.302
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: 160
Temperature: 1.092857
Total energy: -322.397597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.397597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.420912 (E_RNA)
where:
Base-Base interactions energy: -236.416
where: short stacking energy: -90.489
Base-Backbone interact. energy: -0.652
local terms energy: -85.352621
where:
bonds (distance) C4'-P energy: -18.439
bonds (distance) P-C4' energy: -13.357
flat angles C4'-P-C4' energy: -19.161
flat angles P-C4'-P energy: -7.952
tors. eta vs tors. theta energy: -26.445
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: 160
Temperature: 1.157143
Total energy: -324.549863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.549863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.687982 (E_RNA)
where:
Base-Base interactions energy: -234.212
where: short stacking energy: -93.186
Base-Backbone interact. energy: -0.145
local terms energy: -90.331380
where:
bonds (distance) C4'-P energy: -18.527
bonds (distance) P-C4' energy: -17.178
flat angles C4'-P-C4' energy: -20.635
flat angles P-C4'-P energy: -12.836
tors. eta vs tors. theta energy: -21.156
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 160
Temperature: 1.221429
Total energy: -303.777395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.777395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.833187 (E_RNA)
where:
Base-Base interactions energy: -215.953
where: short stacking energy: -76.953
Base-Backbone interact. energy: 0.086
local terms energy: -87.966906
where:
bonds (distance) C4'-P energy: -19.413
bonds (distance) P-C4' energy: -19.593
flat angles C4'-P-C4' energy: -19.778
flat angles P-C4'-P energy: -10.297
tors. eta vs tors. theta energy: -18.885
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: 160
Temperature: 1.285714
Total energy: -283.179711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.179711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.380137 (E_RNA)
where:
Base-Base interactions energy: -198.230
where: short stacking energy: -76.890
Base-Backbone interact. energy: -0.475
local terms energy: -84.674566
where:
bonds (distance) C4'-P energy: -14.378
bonds (distance) P-C4' energy: -19.839
flat angles C4'-P-C4' energy: -18.163
flat angles P-C4'-P energy: -8.357
tors. eta vs tors. theta energy: -23.937
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: 8, replica: 8
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -282.688006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.688006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.841136 (E_RNA)
where:
Base-Base interactions energy: -208.543
where: short stacking energy: -72.717
Base-Backbone interact. energy: 2.230
local terms energy: -76.528131
where:
bonds (distance) C4'-P energy: -15.808
bonds (distance) P-C4' energy: -15.759
flat angles C4'-P-C4' energy: -15.600
flat angles P-C4'-P energy: -8.257
tors. eta vs tors. theta energy: -21.105
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -348.843813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.843813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.944170 (E_RNA)
where:
Base-Base interactions energy: -255.937
where: short stacking energy: -103.893
Base-Backbone interact. energy: 4.519
local terms energy: -97.525955
where:
bonds (distance) C4'-P energy: -18.043
bonds (distance) P-C4' energy: -17.852
flat angles C4'-P-C4' energy: -20.180
flat angles P-C4'-P energy: -14.992
tors. eta vs tors. theta energy: -26.458
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: 2, replica: 1
=====================================
Write number: 161
Temperature: 0.964286
Total energy: -340.948796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.948796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.164906 (E_RNA)
where:
Base-Base interactions energy: -238.183
where: short stacking energy: -103.345
Base-Backbone interact. energy: -0.140
local terms energy: -102.842198
where:
bonds (distance) C4'-P energy: -20.874
bonds (distance) P-C4' energy: -19.339
flat angles C4'-P-C4' energy: -21.162
flat angles P-C4'-P energy: -14.726
tors. eta vs tors. theta energy: -26.741
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 161
Temperature: 1.028571
Total energy: -324.081054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.081054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.097123 (E_RNA)
where:
Base-Base interactions energy: -238.479
where: short stacking energy: -92.967
Base-Backbone interact. energy: -0.394
local terms energy: -85.223381
where:
bonds (distance) C4'-P energy: -20.122
bonds (distance) P-C4' energy: -14.284
flat angles C4'-P-C4' energy: -16.630
flat angles P-C4'-P energy: -9.383
tors. eta vs tors. theta energy: -24.805
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 161
Temperature: 1.092857
Total energy: -314.769247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.769247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.992239 (E_RNA)
where:
Base-Base interactions energy: -232.402
where: short stacking energy: -91.184
Base-Backbone interact. energy: 0.003
local terms energy: -82.592395
where:
bonds (distance) C4'-P energy: -12.805
bonds (distance) P-C4' energy: -21.442
flat angles C4'-P-C4' energy: -15.925
flat angles P-C4'-P energy: -8.329
tors. eta vs tors. theta energy: -24.091
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: 161
Temperature: 1.157143
Total energy: -320.111644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.111644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.211269 (E_RNA)
where:
Base-Base interactions energy: -233.024
where: short stacking energy: -91.626
Base-Backbone interact. energy: -0.202
local terms energy: -86.985616
where:
bonds (distance) C4'-P energy: -19.441
bonds (distance) P-C4' energy: -15.172
flat angles C4'-P-C4' energy: -18.655
flat angles P-C4'-P energy: -11.318
tors. eta vs tors. theta energy: -22.399
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 161
Temperature: 1.221429
Total energy: -309.158229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.158229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.331011 (E_RNA)
where:
Base-Base interactions energy: -227.679
where: short stacking energy: -87.787
Base-Backbone interact. energy: -0.126
local terms energy: -81.526243
where:
bonds (distance) C4'-P energy: -15.442
bonds (distance) P-C4' energy: -17.007
flat angles C4'-P-C4' energy: -14.914
flat angles P-C4'-P energy: -13.923
tors. eta vs tors. theta energy: -20.240
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: 7
=====================================
Write number: 161
Temperature: 1.285714
Total energy: -288.418643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.418643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.645147 (E_RNA)
where:
Base-Base interactions energy: -202.873
where: short stacking energy: -82.942
Base-Backbone interact. energy: 0.309
local terms energy: -86.080934
where:
bonds (distance) C4'-P energy: -10.748
bonds (distance) P-C4' energy: -20.556
flat angles C4'-P-C4' energy: -19.889
flat angles P-C4'-P energy: -13.474
tors. eta vs tors. theta energy: -21.414
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: 8
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -279.039297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.039297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.621848 (E_RNA)
where:
Base-Base interactions energy: -203.274
where: short stacking energy: -79.071
Base-Backbone interact. energy: -0.928
local terms energy: -75.419871
where:
bonds (distance) C4'-P energy: -17.658
bonds (distance) P-C4' energy: -18.930
flat angles C4'-P-C4' energy: -14.917
flat angles P-C4'-P energy: -12.106
tors. eta vs tors. theta energy: -11.809
Dist. restrs. and SS energy: 0.583 (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: 3
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -347.905886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.905886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.063950 (E_RNA)
where:
Base-Base interactions energy: -249.224
where: short stacking energy: -103.106
Base-Backbone interact. energy: 5.403
local terms energy: -104.242267
where:
bonds (distance) C4'-P energy: -19.894
bonds (distance) P-C4' energy: -19.940
flat angles C4'-P-C4' energy: -24.312
flat angles P-C4'-P energy: -15.499
tors. eta vs tors. theta energy: -24.598
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: 1
=====================================
Write number: 162
Temperature: 0.964286
Total energy: -351.144441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.144441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.315477 (E_RNA)
where:
Base-Base interactions energy: -245.675
where: short stacking energy: -101.427
Base-Backbone interact. energy: -0.369
local terms energy: -105.271319
where:
bonds (distance) C4'-P energy: -20.689
bonds (distance) P-C4' energy: -21.464
flat angles C4'-P-C4' energy: -19.972
flat angles P-C4'-P energy: -15.104
tors. eta vs tors. theta energy: -28.043
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: 6
=====================================
Write number: 162
Temperature: 1.028571
Total energy: -326.678521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.678521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.678521 (E_RNA)
where:
Base-Base interactions energy: -231.107
where: short stacking energy: -90.174
Base-Backbone interact. energy: -0.160
local terms energy: -95.411898
where:
bonds (distance) C4'-P energy: -17.775
bonds (distance) P-C4' energy: -17.058
flat angles C4'-P-C4' energy: -22.665
flat angles P-C4'-P energy: -12.988
tors. eta vs tors. theta energy: -24.925
Dist. restrs. and SS energy: 0.000 (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: 162
Temperature: 1.092857
Total energy: -331.347510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.347510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.592162 (E_RNA)
where:
Base-Base interactions energy: -242.146
where: short stacking energy: -92.581
Base-Backbone interact. energy: -1.786
local terms energy: -87.659737
where:
bonds (distance) C4'-P energy: -18.014
bonds (distance) P-C4' energy: -15.286
flat angles C4'-P-C4' energy: -16.877
flat angles P-C4'-P energy: -14.535
tors. eta vs tors. theta energy: -22.947
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 162
Temperature: 1.157143
Total energy: -322.000292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.000292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.057922 (E_RNA)
where:
Base-Base interactions energy: -233.776
where: short stacking energy: -85.547
Base-Backbone interact. energy: -0.225
local terms energy: -88.056992
where:
bonds (distance) C4'-P energy: -17.192
bonds (distance) P-C4' energy: -14.220
flat angles C4'-P-C4' energy: -18.919
flat angles P-C4'-P energy: -11.797
tors. eta vs tors. theta energy: -25.928
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: 5
=====================================
Write number: 162
Temperature: 1.221429
Total energy: -294.449821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.449821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.122538 (E_RNA)
where:
Base-Base interactions energy: -207.647
where: short stacking energy: -83.653
Base-Backbone interact. energy: -0.967
local terms energy: -86.508653
where:
bonds (distance) C4'-P energy: -17.224
bonds (distance) P-C4' energy: -18.041
flat angles C4'-P-C4' energy: -16.769
flat angles P-C4'-P energy: -11.561
tors. eta vs tors. theta energy: -22.915
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: 7, replica: 7
=====================================
Write number: 162
Temperature: 1.285714
Total energy: -288.914102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.914102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.125561 (E_RNA)
where:
Base-Base interactions energy: -208.585
where: short stacking energy: -83.515
Base-Backbone interact. energy: 0.503
local terms energy: -81.043066
where:
bonds (distance) C4'-P energy: -15.402
bonds (distance) P-C4' energy: -18.456
flat angles C4'-P-C4' energy: -16.190
flat angles P-C4'-P energy: -12.020
tors. eta vs tors. theta energy: -18.976
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -281.332652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.332652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.830271 (E_RNA)
where:
Base-Base interactions energy: -201.665
where: short stacking energy: -71.923
Base-Backbone interact. energy: 2.270
local terms energy: -82.435235
where:
bonds (distance) C4'-P energy: -15.113
bonds (distance) P-C4' energy: -16.567
flat angles C4'-P-C4' energy: -19.202
flat angles P-C4'-P energy: -11.496
tors. eta vs tors. theta energy: -20.058
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -353.492466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.492466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.551684 (E_RNA)
where:
Base-Base interactions energy: -255.296
where: short stacking energy: -98.518
Base-Backbone interact. energy: 5.757
local terms energy: -104.012843
where:
bonds (distance) C4'-P energy: -22.345
bonds (distance) P-C4' energy: -22.483
flat angles C4'-P-C4' energy: -19.804
flat angles P-C4'-P energy: -14.068
tors. eta vs tors. theta energy: -25.313
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 163
Temperature: 0.964286
Total energy: -348.045823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.045823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.201598 (E_RNA)
where:
Base-Base interactions energy: -245.296
where: short stacking energy: -97.003
Base-Backbone interact. energy: 0.579
local terms energy: -103.485051
where:
bonds (distance) C4'-P energy: -21.743
bonds (distance) P-C4' energy: -15.787
flat angles C4'-P-C4' energy: -22.521
flat angles P-C4'-P energy: -17.192
tors. eta vs tors. theta energy: -26.243
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: 6
=====================================
Write number: 163
Temperature: 1.028571
Total energy: -326.246833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.246833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.252789 (E_RNA)
where:
Base-Base interactions energy: -239.311
where: short stacking energy: -86.990
Base-Backbone interact. energy: -0.271
local terms energy: -86.670504
where:
bonds (distance) C4'-P energy: -11.087
bonds (distance) P-C4' energy: -20.771
flat angles C4'-P-C4' energy: -21.360
flat angles P-C4'-P energy: -11.910
tors. eta vs tors. theta energy: -21.543
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 163
Temperature: 1.092857
Total energy: -318.658718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.658718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.722917 (E_RNA)
where:
Base-Base interactions energy: -232.523
where: short stacking energy: -89.833
Base-Backbone interact. energy: -0.399
local terms energy: -85.801366
where:
bonds (distance) C4'-P energy: -11.378
bonds (distance) P-C4' energy: -18.720
flat angles C4'-P-C4' energy: -20.083
flat angles P-C4'-P energy: -13.509
tors. eta vs tors. theta energy: -22.111
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 163
Temperature: 1.157143
Total energy: -306.968158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.968158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.268122 (E_RNA)
where:
Base-Base interactions energy: -226.578
where: short stacking energy: -79.969
Base-Backbone interact. energy: -1.226
local terms energy: -79.463879
where:
bonds (distance) C4'-P energy: -14.896
bonds (distance) P-C4' energy: -19.210
flat angles C4'-P-C4' energy: -15.101
flat angles P-C4'-P energy: -11.106
tors. eta vs tors. theta energy: -19.152
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: 5
=====================================
Write number: 163
Temperature: 1.221429
Total energy: -311.116875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.116875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.141733 (E_RNA)
where:
Base-Base interactions energy: -217.269
where: short stacking energy: -80.004
Base-Backbone interact. energy: 0.076
local terms energy: -93.948710
where:
bonds (distance) C4'-P energy: -18.595
bonds (distance) P-C4' energy: -16.883
flat angles C4'-P-C4' energy: -19.608
flat angles P-C4'-P energy: -13.804
tors. eta vs tors. theta energy: -25.059
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 163
Temperature: 1.285714
Total energy: -303.217122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.217122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.319710 (E_RNA)
where:
Base-Base interactions energy: -214.118
where: short stacking energy: -87.688
Base-Backbone interact. energy: 1.349
local terms energy: -90.551120
where:
bonds (distance) C4'-P energy: -10.835
bonds (distance) P-C4' energy: -20.778
flat angles C4'-P-C4' energy: -22.166
flat angles P-C4'-P energy: -13.601
tors. eta vs tors. theta energy: -23.171
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -280.964300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.964300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.107326 (E_RNA)
where:
Base-Base interactions energy: -195.998
where: short stacking energy: -75.445
Base-Backbone interact. energy: -0.144
local terms energy: -84.965605
where:
bonds (distance) C4'-P energy: -15.707
bonds (distance) P-C4' energy: -21.867
flat angles C4'-P-C4' energy: -15.645
flat angles P-C4'-P energy: -13.600
tors. eta vs tors. theta energy: -18.147
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -347.053688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.053688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.187705 (E_RNA)
where:
Base-Base interactions energy: -256.830
where: short stacking energy: -96.138
Base-Backbone interact. energy: 6.642
local terms energy: -96.999941
where:
bonds (distance) C4'-P energy: -15.884
bonds (distance) P-C4' energy: -20.343
flat angles C4'-P-C4' energy: -21.393
flat angles P-C4'-P energy: -15.591
tors. eta vs tors. theta energy: -23.789
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: 1
=====================================
Write number: 164
Temperature: 0.964286
Total energy: -347.805419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.805419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.868766 (E_RNA)
where:
Base-Base interactions energy: -249.679
where: short stacking energy: -94.386
Base-Backbone interact. energy: -0.376
local terms energy: -97.813655
where:
bonds (distance) C4'-P energy: -17.783
bonds (distance) P-C4' energy: -17.921
flat angles C4'-P-C4' energy: -22.192
flat angles P-C4'-P energy: -15.240
tors. eta vs tors. theta energy: -24.677
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 164
Temperature: 1.028571
Total energy: -323.896557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.896557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.981321 (E_RNA)
where:
Base-Base interactions energy: -234.681
where: short stacking energy: -93.180
Base-Backbone interact. energy: -0.763
local terms energy: -88.537979
where:
bonds (distance) C4'-P energy: -18.524
bonds (distance) P-C4' energy: -15.559
flat angles C4'-P-C4' energy: -19.674
flat angles P-C4'-P energy: -10.081
tors. eta vs tors. theta energy: -24.701
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 164
Temperature: 1.092857
Total energy: -325.575017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.575017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.782397 (E_RNA)
where:
Base-Base interactions energy: -233.216
where: short stacking energy: -93.925
Base-Backbone interact. energy: 0.340
local terms energy: -92.906066
where:
bonds (distance) C4'-P energy: -13.479
bonds (distance) P-C4' energy: -22.380
flat angles C4'-P-C4' energy: -21.842
flat angles P-C4'-P energy: -13.338
tors. eta vs tors. theta energy: -21.867
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 164
Temperature: 1.157143
Total energy: -318.422685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.422685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.493106 (E_RNA)
where:
Base-Base interactions energy: -225.546
where: short stacking energy: -84.430
Base-Backbone interact. energy: -1.316
local terms energy: -91.631006
where:
bonds (distance) C4'-P energy: -17.009
bonds (distance) P-C4' energy: -19.893
flat angles C4'-P-C4' energy: -21.783
flat angles P-C4'-P energy: -12.481
tors. eta vs tors. theta energy: -20.465
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: 6, replica: 2
=====================================
Write number: 164
Temperature: 1.221429
Total energy: -298.520291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.520291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.774367 (E_RNA)
where:
Base-Base interactions energy: -215.786
where: short stacking energy: -89.175
Base-Backbone interact. energy: 0.206
local terms energy: -83.194323
where:
bonds (distance) C4'-P energy: -18.541
bonds (distance) P-C4' energy: -12.986
flat angles C4'-P-C4' energy: -17.274
flat angles P-C4'-P energy: -12.835
tors. eta vs tors. theta energy: -21.558
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 164
Temperature: 1.285714
Total energy: -296.606757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.606757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.912070 (E_RNA)
where:
Base-Base interactions energy: -219.920
where: short stacking energy: -84.254
Base-Backbone interact. energy: 1.097
local terms energy: -78.089277
where:
bonds (distance) C4'-P energy: -16.023
bonds (distance) P-C4' energy: -14.816
flat angles C4'-P-C4' energy: -15.877
flat angles P-C4'-P energy: -12.288
tors. eta vs tors. theta energy: -19.084
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -295.827636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.827636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.881247 (E_RNA)
where:
Base-Base interactions energy: -208.269
where: short stacking energy: -76.193
Base-Backbone interact. energy: -1.586
local terms energy: -86.026326
where:
bonds (distance) C4'-P energy: -16.093
bonds (distance) P-C4' energy: -21.227
flat angles C4'-P-C4' energy: -14.430
flat angles P-C4'-P energy: -9.903
tors. eta vs tors. theta energy: -24.373
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: 3
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -347.655288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.655288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.718248 (E_RNA)
where:
Base-Base interactions energy: -256.868
where: short stacking energy: -98.213
Base-Backbone interact. energy: 5.557
local terms energy: -96.408065
where:
bonds (distance) C4'-P energy: -20.146
bonds (distance) P-C4' energy: -18.407
flat angles C4'-P-C4' energy: -22.614
flat angles P-C4'-P energy: -11.341
tors. eta vs tors. theta energy: -23.900
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: 165
Temperature: 0.964286
Total energy: -346.539401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.539401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.582315 (E_RNA)
where:
Base-Base interactions energy: -251.153
where: short stacking energy: -93.936
Base-Backbone interact. energy: -0.493
local terms energy: -94.937166
where:
bonds (distance) C4'-P energy: -18.406
bonds (distance) P-C4' energy: -12.440
flat angles C4'-P-C4' energy: -21.203
flat angles P-C4'-P energy: -14.555
tors. eta vs tors. theta energy: -28.333
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 165
Temperature: 1.028571
Total energy: -322.261066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.261066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.278270 (E_RNA)
where:
Base-Base interactions energy: -228.000
where: short stacking energy: -92.010
Base-Backbone interact. energy: -0.642
local terms energy: -93.636192
where:
bonds (distance) C4'-P energy: -16.085
bonds (distance) P-C4' energy: -21.107
flat angles C4'-P-C4' energy: -20.721
flat angles P-C4'-P energy: -13.303
tors. eta vs tors. theta energy: -22.420
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: 5
=====================================
Write number: 165
Temperature: 1.092857
Total energy: -315.388894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.388894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.475377 (E_RNA)
where:
Base-Base interactions energy: -216.220
where: short stacking energy: -82.986
Base-Backbone interact. energy: -0.678
local terms energy: -98.576640
where:
bonds (distance) C4'-P energy: -19.900
bonds (distance) P-C4' energy: -22.003
flat angles C4'-P-C4' energy: -22.324
flat angles P-C4'-P energy: -13.074
tors. eta vs tors. theta energy: -21.275
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: 6
=====================================
Write number: 165
Temperature: 1.157143
Total energy: -321.594937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.594937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.690507 (E_RNA)
where:
Base-Base interactions energy: -236.118
where: short stacking energy: -90.961
Base-Backbone interact. energy: -0.402
local terms energy: -85.170846
where:
bonds (distance) C4'-P energy: -16.298
bonds (distance) P-C4' energy: -14.621
flat angles C4'-P-C4' energy: -17.810
flat angles P-C4'-P energy: -12.608
tors. eta vs tors. theta energy: -23.834
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: 8
=====================================
Write number: 165
Temperature: 1.221429
Total energy: -292.622207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.622207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.763667 (E_RNA)
where:
Base-Base interactions energy: -203.600
where: short stacking energy: -85.396
Base-Backbone interact. energy: -0.962
local terms energy: -88.202165
where:
bonds (distance) C4'-P energy: -18.636
bonds (distance) P-C4' energy: -14.754
flat angles C4'-P-C4' energy: -16.582
flat angles P-C4'-P energy: -13.711
tors. eta vs tors. theta energy: -24.519
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 165
Temperature: 1.285714
Total energy: -291.586192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.586192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.650060 (E_RNA)
where:
Base-Base interactions energy: -209.808
where: short stacking energy: -74.571
Base-Backbone interact. energy: -0.436
local terms energy: -81.405802
where:
bonds (distance) C4'-P energy: -12.977
bonds (distance) P-C4' energy: -16.593
flat angles C4'-P-C4' energy: -19.988
flat angles P-C4'-P energy: -13.101
tors. eta vs tors. theta energy: -18.748
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: 165
Temperature: 1.350000
Total energy: -289.811110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.811110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.031664 (E_RNA)
where:
Base-Base interactions energy: -203.913
where: short stacking energy: -74.954
Base-Backbone interact. energy: -0.582
local terms energy: -85.536538
where:
bonds (distance) C4'-P energy: -15.907
bonds (distance) P-C4' energy: -13.455
flat angles C4'-P-C4' energy: -20.848
flat angles P-C4'-P energy: -16.247
tors. eta vs tors. theta energy: -19.080
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: 1
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -349.520216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.520216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.539769 (E_RNA)
where:
Base-Base interactions energy: -254.701
where: short stacking energy: -101.402
Base-Backbone interact. energy: 0.188
local terms energy: -95.026819
where:
bonds (distance) C4'-P energy: -18.860
bonds (distance) P-C4' energy: -14.416
flat angles C4'-P-C4' energy: -19.863
flat angles P-C4'-P energy: -16.847
tors. eta vs tors. theta energy: -25.040
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 166
Temperature: 0.964286
Total energy: -344.231013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.231013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.280507 (E_RNA)
where:
Base-Base interactions energy: -251.137
where: short stacking energy: -99.819
Base-Backbone interact. energy: 5.431
local terms energy: -98.574628
where:
bonds (distance) C4'-P energy: -16.065
bonds (distance) P-C4' energy: -20.035
flat angles C4'-P-C4' energy: -22.864
flat angles P-C4'-P energy: -12.797
tors. eta vs tors. theta energy: -26.814
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 166
Temperature: 1.028571
Total energy: -323.966232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.966232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.966232 (E_RNA)
where:
Base-Base interactions energy: -225.635
where: short stacking energy: -93.743
Base-Backbone interact. energy: -0.011
local terms energy: -98.319538
where:
bonds (distance) C4'-P energy: -19.133
bonds (distance) P-C4' energy: -17.530
flat angles C4'-P-C4' energy: -21.273
flat angles P-C4'-P energy: -17.481
tors. eta vs tors. theta energy: -22.902
Dist. restrs. and SS energy: -0.000 (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: -302.425409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.425409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.583811 (E_RNA)
where:
Base-Base interactions energy: -207.432
where: short stacking energy: -91.388
Base-Backbone interact. energy: -0.918
local terms energy: -94.233275
where:
bonds (distance) C4'-P energy: -18.197
bonds (distance) P-C4' energy: -21.984
flat angles C4'-P-C4' energy: -20.448
flat angles P-C4'-P energy: -10.989
tors. eta vs tors. theta energy: -22.616
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 166
Temperature: 1.157143
Total energy: -310.516764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.516764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.696373 (E_RNA)
where:
Base-Base interactions energy: -223.640
where: short stacking energy: -87.529
Base-Backbone interact. energy: 0.100
local terms energy: -87.156200
where:
bonds (distance) C4'-P energy: -16.455
bonds (distance) P-C4' energy: -18.628
flat angles C4'-P-C4' energy: -18.748
flat angles P-C4'-P energy: -11.125
tors. eta vs tors. theta energy: -22.199
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: 8
=====================================
Write number: 166
Temperature: 1.221429
Total energy: -306.818168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.818168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.404734 (E_RNA)
where:
Base-Base interactions energy: -217.634
where: short stacking energy: -85.725
Base-Backbone interact. energy: -0.707
local terms energy: -89.063938
where:
bonds (distance) C4'-P energy: -11.290
bonds (distance) P-C4' energy: -16.696
flat angles C4'-P-C4' energy: -23.400
flat angles P-C4'-P energy: -10.468
tors. eta vs tors. theta energy: -27.209
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 166
Temperature: 1.285714
Total energy: -299.955998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.955998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.006481 (E_RNA)
where:
Base-Base interactions energy: -224.603
where: short stacking energy: -89.983
Base-Backbone interact. energy: -0.541
local terms energy: -74.861954
where:
bonds (distance) C4'-P energy: -12.517
bonds (distance) P-C4' energy: -15.390
flat angles C4'-P-C4' energy: -17.009
flat angles P-C4'-P energy: -8.305
tors. eta vs tors. theta energy: -21.641
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: 2
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -297.584743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.584743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.097558 (E_RNA)
where:
Base-Base interactions energy: -209.156
where: short stacking energy: -86.539
Base-Backbone interact. energy: -0.439
local terms energy: -88.502574
where:
bonds (distance) C4'-P energy: -14.702
bonds (distance) P-C4' energy: -18.479
flat angles C4'-P-C4' energy: -16.820
flat angles P-C4'-P energy: -11.840
tors. eta vs tors. theta energy: -26.661
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -352.518749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.518749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.612643 (E_RNA)
where:
Base-Base interactions energy: -249.460
where: short stacking energy: -95.617
Base-Backbone interact. energy: -0.373
local terms energy: -102.779238
where:
bonds (distance) C4'-P energy: -18.639
bonds (distance) P-C4' energy: -21.775
flat angles C4'-P-C4' energy: -20.769
flat angles P-C4'-P energy: -15.243
tors. eta vs tors. theta energy: -26.353
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 167
Temperature: 0.964286
Total energy: -328.390189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.390189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.390189 (E_RNA)
where:
Base-Base interactions energy: -233.484
where: short stacking energy: -96.552
Base-Backbone interact. energy: -0.586
local terms energy: -94.320529
where:
bonds (distance) C4'-P energy: -10.781
bonds (distance) P-C4' energy: -19.978
flat angles C4'-P-C4' energy: -22.502
flat angles P-C4'-P energy: -15.440
tors. eta vs tors. theta energy: -25.621
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 167
Temperature: 1.028571
Total energy: -343.807654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.807654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.110865 (E_RNA)
where:
Base-Base interactions energy: -252.363
where: short stacking energy: -105.738
Base-Backbone interact. energy: 5.466
local terms energy: -97.213385
where:
bonds (distance) C4'-P energy: -17.944
bonds (distance) P-C4' energy: -15.273
flat angles C4'-P-C4' energy: -22.120
flat angles P-C4'-P energy: -13.376
tors. eta vs tors. theta energy: -28.500
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: 4, replica: 5
=====================================
Write number: 167
Temperature: 1.092857
Total energy: -319.740973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.740973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.157794 (E_RNA)
where:
Base-Base interactions energy: -227.542
where: short stacking energy: -87.734
Base-Backbone interact. energy: -0.806
local terms energy: -91.809898
where:
bonds (distance) C4'-P energy: -14.413
bonds (distance) P-C4' energy: -18.520
flat angles C4'-P-C4' energy: -22.425
flat angles P-C4'-P energy: -16.621
tors. eta vs tors. theta energy: -19.831
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 167
Temperature: 1.157143
Total energy: -312.738819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.738819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.753009 (E_RNA)
where:
Base-Base interactions energy: -222.190
where: short stacking energy: -90.702
Base-Backbone interact. energy: -1.189
local terms energy: -89.373890
where:
bonds (distance) C4'-P energy: -16.955
bonds (distance) P-C4' energy: -18.258
flat angles C4'-P-C4' energy: -22.109
flat angles P-C4'-P energy: -12.657
tors. eta vs tors. theta energy: -19.394
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 167
Temperature: 1.221429
Total energy: -296.054016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.054016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.063897 (E_RNA)
where:
Base-Base interactions energy: -218.009
where: short stacking energy: -84.618
Base-Backbone interact. energy: -0.416
local terms energy: -77.639267
where:
bonds (distance) C4'-P energy: -18.149
bonds (distance) P-C4' energy: -10.821
flat angles C4'-P-C4' energy: -17.009
flat angles P-C4'-P energy: -12.543
tors. eta vs tors. theta energy: -19.117
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 167
Temperature: 1.285714
Total energy: -290.622237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.622237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.700670 (E_RNA)
where:
Base-Base interactions energy: -214.403
where: short stacking energy: -83.384
Base-Backbone interact. energy: -0.350
local terms energy: -75.947437
where:
bonds (distance) C4'-P energy: -21.235
bonds (distance) P-C4' energy: -14.085
flat angles C4'-P-C4' energy: -13.061
flat angles P-C4'-P energy: -9.994
tors. eta vs tors. theta energy: -17.572
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: 2
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -298.773507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.773507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.917110 (E_RNA)
where:
Base-Base interactions energy: -215.196
where: short stacking energy: -87.863
Base-Backbone interact. energy: 0.698
local terms energy: -84.418703
where:
bonds (distance) C4'-P energy: -19.339
bonds (distance) P-C4' energy: -12.300
flat angles C4'-P-C4' energy: -23.093
flat angles P-C4'-P energy: -10.594
tors. eta vs tors. theta energy: -19.094
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -342.134306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.134306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.215518 (E_RNA)
where:
Base-Base interactions energy: -245.952
where: short stacking energy: -96.948
Base-Backbone interact. energy: 0.469
local terms energy: -96.733403
where:
bonds (distance) C4'-P energy: -14.236
bonds (distance) P-C4' energy: -21.036
flat angles C4'-P-C4' energy: -22.344
flat angles P-C4'-P energy: -16.979
tors. eta vs tors. theta energy: -22.138
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: 168
Temperature: 0.964286
Total energy: -340.319747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.319747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.350339 (E_RNA)
where:
Base-Base interactions energy: -241.604
where: short stacking energy: -98.654
Base-Backbone interact. energy: -0.892
local terms energy: -97.854532
where:
bonds (distance) C4'-P energy: -18.038
bonds (distance) P-C4' energy: -17.250
flat angles C4'-P-C4' energy: -21.650
flat angles P-C4'-P energy: -16.797
tors. eta vs tors. theta energy: -24.119
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: 168
Temperature: 1.028571
Total energy: -323.718538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.718538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.922193 (E_RNA)
where:
Base-Base interactions energy: -229.276
where: short stacking energy: -92.585
Base-Backbone interact. energy: -1.432
local terms energy: -93.214374
where:
bonds (distance) C4'-P energy: -21.158
bonds (distance) P-C4' energy: -13.805
flat angles C4'-P-C4' energy: -22.139
flat angles P-C4'-P energy: -13.527
tors. eta vs tors. theta energy: -22.585
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: 3
=====================================
Write number: 168
Temperature: 1.092857
Total energy: -334.520587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.520587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.737886 (E_RNA)
where:
Base-Base interactions energy: -243.623
where: short stacking energy: -92.200
Base-Backbone interact. energy: 5.574
local terms energy: -96.688839
where:
bonds (distance) C4'-P energy: -19.599
bonds (distance) P-C4' energy: -21.126
flat angles C4'-P-C4' energy: -21.771
flat angles P-C4'-P energy: -10.441
tors. eta vs tors. theta energy: -23.752
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 168
Temperature: 1.157143
Total energy: -323.315953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.315953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.530020 (E_RNA)
where:
Base-Base interactions energy: -235.997
where: short stacking energy: -100.358
Base-Backbone interact. energy: 0.041
local terms energy: -87.574295
where:
bonds (distance) C4'-P energy: -16.887
bonds (distance) P-C4' energy: -14.056
flat angles C4'-P-C4' energy: -19.507
flat angles P-C4'-P energy: -13.492
tors. eta vs tors. theta energy: -23.633
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: 7
=====================================
Write number: 168
Temperature: 1.221429
Total energy: -303.661543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.661543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.973790 (E_RNA)
where:
Base-Base interactions energy: -224.170
where: short stacking energy: -80.029
Base-Backbone interact. energy: 0.489
local terms energy: -80.292981
where:
bonds (distance) C4'-P energy: -20.669
bonds (distance) P-C4' energy: -14.169
flat angles C4'-P-C4' energy: -14.740
flat angles P-C4'-P energy: -11.453
tors. eta vs tors. theta energy: -19.262
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: 2
=====================================
Write number: 168
Temperature: 1.285714
Total energy: -317.485949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.485949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.666737 (E_RNA)
where:
Base-Base interactions energy: -224.791
where: short stacking energy: -88.304
Base-Backbone interact. energy: -1.015
local terms energy: -91.860681
where:
bonds (distance) C4'-P energy: -16.127
bonds (distance) P-C4' energy: -17.556
flat angles C4'-P-C4' energy: -21.583
flat angles P-C4'-P energy: -14.281
tors. eta vs tors. theta energy: -22.314
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: 8
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -282.606441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.606441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.790235 (E_RNA)
where:
Base-Base interactions energy: -204.941
where: short stacking energy: -74.233
Base-Backbone interact. energy: -1.057
local terms energy: -76.791828
where:
bonds (distance) C4'-P energy: -15.997
bonds (distance) P-C4' energy: -16.520
flat angles C4'-P-C4' energy: -15.338
flat angles P-C4'-P energy: -14.168
tors. eta vs tors. theta energy: -14.768
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: 4
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -339.280231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.280231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.365708 (E_RNA)
where:
Base-Base interactions energy: -239.330
where: short stacking energy: -97.464
Base-Backbone interact. energy: -0.447
local terms energy: -99.588164
where:
bonds (distance) C4'-P energy: -20.415
bonds (distance) P-C4' energy: -22.387
flat angles C4'-P-C4' energy: -19.148
flat angles P-C4'-P energy: -14.213
tors. eta vs tors. theta energy: -23.425
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: 169
Temperature: 0.964286
Total energy: -343.105599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.105599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.190558 (E_RNA)
where:
Base-Base interactions energy: -241.281
where: short stacking energy: -89.190
Base-Backbone interact. energy: 0.510
local terms energy: -102.419027
where:
bonds (distance) C4'-P energy: -18.700
bonds (distance) P-C4' energy: -18.992
flat angles C4'-P-C4' energy: -20.320
flat angles P-C4'-P energy: -17.136
tors. eta vs tors. theta energy: -27.271
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: 3, replica: 5
=====================================
Write number: 169
Temperature: 1.028571
Total energy: -332.074078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.074078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.339797 (E_RNA)
where:
Base-Base interactions energy: -239.578
where: short stacking energy: -99.976
Base-Backbone interact. energy: -1.389
local terms energy: -91.372745
where:
bonds (distance) C4'-P energy: -18.284
bonds (distance) P-C4' energy: -14.495
flat angles C4'-P-C4' energy: -17.479
flat angles P-C4'-P energy: -13.629
tors. eta vs tors. theta energy: -27.486
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: 6
=====================================
Write number: 169
Temperature: 1.092857
Total energy: -330.363869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.363869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.467298 (E_RNA)
where:
Base-Base interactions energy: -234.349
where: short stacking energy: -85.344
Base-Backbone interact. energy: -0.578
local terms energy: -95.539904
where:
bonds (distance) C4'-P energy: -17.675
bonds (distance) P-C4' energy: -21.030
flat angles C4'-P-C4' energy: -17.746
flat angles P-C4'-P energy: -14.362
tors. eta vs tors. theta energy: -24.728
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: 169
Temperature: 1.157143
Total energy: -314.307712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.307712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.660231 (E_RNA)
where:
Base-Base interactions energy: -224.289
where: short stacking energy: -93.802
Base-Backbone interact. energy: 6.577
local terms energy: -96.948504
where:
bonds (distance) C4'-P energy: -19.841
bonds (distance) P-C4' energy: -20.185
flat angles C4'-P-C4' energy: -19.425
flat angles P-C4'-P energy: -16.251
tors. eta vs tors. theta energy: -21.246
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: 6, replica: 7
=====================================
Write number: 169
Temperature: 1.221429
Total energy: -305.084433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.084433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.354622 (E_RNA)
where:
Base-Base interactions energy: -215.681
where: short stacking energy: -85.614
Base-Backbone interact. energy: -1.201
local terms energy: -88.472032
where:
bonds (distance) C4'-P energy: -18.374
bonds (distance) P-C4' energy: -15.584
flat angles C4'-P-C4' energy: -17.364
flat angles P-C4'-P energy: -12.921
tors. eta vs tors. theta energy: -24.228
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: 2
=====================================
Write number: 169
Temperature: 1.285714
Total energy: -303.891021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.891021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.014903 (E_RNA)
where:
Base-Base interactions energy: -223.920
where: short stacking energy: -93.438
Base-Backbone interact. energy: -0.280
local terms energy: -79.814983
where:
bonds (distance) C4'-P energy: -13.738
bonds (distance) P-C4' energy: -14.102
flat angles C4'-P-C4' energy: -17.487
flat angles P-C4'-P energy: -11.122
tors. eta vs tors. theta energy: -23.366
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -297.292851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.292851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.698825 (E_RNA)
where:
Base-Base interactions energy: -220.846
where: short stacking energy: -86.227
Base-Backbone interact. energy: -0.314
local terms energy: -76.538779
where:
bonds (distance) C4'-P energy: -12.885
bonds (distance) P-C4' energy: -15.060
flat angles C4'-P-C4' energy: -15.526
flat angles P-C4'-P energy: -11.166
tors. eta vs tors. theta energy: -21.902
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: 1, replica: 4
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -342.800794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.800794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.820826 (E_RNA)
where:
Base-Base interactions energy: -246.939
where: short stacking energy: -99.186
Base-Backbone interact. energy: -0.368
local terms energy: -95.514417
where:
bonds (distance) C4'-P energy: -19.011
bonds (distance) P-C4' energy: -19.894
flat angles C4'-P-C4' energy: -18.290
flat angles P-C4'-P energy: -14.267
tors. eta vs tors. theta energy: -24.053
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 170
Temperature: 0.964286
Total energy: -345.045825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.045825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.132324 (E_RNA)
where:
Base-Base interactions energy: -246.600
where: short stacking energy: -95.834
Base-Backbone interact. energy: 2.155
local terms energy: -100.686987
where:
bonds (distance) C4'-P energy: -18.858
bonds (distance) P-C4' energy: -21.559
flat angles C4'-P-C4' energy: -22.372
flat angles P-C4'-P energy: -11.627
tors. eta vs tors. theta energy: -26.272
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 170
Temperature: 1.028571
Total energy: -332.093474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.093474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.163930 (E_RNA)
where:
Base-Base interactions energy: -233.702
where: short stacking energy: -93.985
Base-Backbone interact. energy: -0.240
local terms energy: -98.221603
where:
bonds (distance) C4'-P energy: -17.118
bonds (distance) P-C4' energy: -20.415
flat angles C4'-P-C4' energy: -20.968
flat angles P-C4'-P energy: -15.402
tors. eta vs tors. theta energy: -24.320
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: 6
=====================================
Write number: 170
Temperature: 1.092857
Total energy: -324.563532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.563532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.907864 (E_RNA)
where:
Base-Base interactions energy: -242.458
where: short stacking energy: -90.639
Base-Backbone interact. energy: -0.315
local terms energy: -82.134826
where:
bonds (distance) C4'-P energy: -16.859
bonds (distance) P-C4' energy: -16.167
flat angles C4'-P-C4' energy: -17.831
flat angles P-C4'-P energy: -13.163
tors. eta vs tors. theta energy: -18.114
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 170
Temperature: 1.157143
Total energy: -326.397738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.397738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.728874 (E_RNA)
where:
Base-Base interactions energy: -241.830
where: short stacking energy: -100.652
Base-Backbone interact. energy: 5.324
local terms energy: -90.222715
where:
bonds (distance) C4'-P energy: -13.447
bonds (distance) P-C4' energy: -18.916
flat angles C4'-P-C4' energy: -21.799
flat angles P-C4'-P energy: -12.548
tors. eta vs tors. theta energy: -23.512
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: 6, replica: 7
=====================================
Write number: 170
Temperature: 1.221429
Total energy: -307.246070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.246070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.565881 (E_RNA)
where:
Base-Base interactions energy: -221.409
where: short stacking energy: -84.834
Base-Backbone interact. energy: -0.610
local terms energy: -85.547531
where:
bonds (distance) C4'-P energy: -19.470
bonds (distance) P-C4' energy: -16.633
flat angles C4'-P-C4' energy: -13.202
flat angles P-C4'-P energy: -12.979
tors. eta vs tors. theta energy: -23.263
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 170
Temperature: 1.285714
Total energy: -307.668725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.668725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.795316 (E_RNA)
where:
Base-Base interactions energy: -210.503
where: short stacking energy: -86.950
Base-Backbone interact. energy: 0.588
local terms energy: -97.880407
where:
bonds (distance) C4'-P energy: -17.048
bonds (distance) P-C4' energy: -23.290
flat angles C4'-P-C4' energy: -19.802
flat angles P-C4'-P energy: -15.171
tors. eta vs tors. theta energy: -22.569
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: 170
Temperature: 1.350000
Total energy: -290.751343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.751343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.177982 (E_RNA)
where:
Base-Base interactions energy: -208.737
where: short stacking energy: -77.718
Base-Backbone interact. energy: -0.775
local terms energy: -81.665813
where:
bonds (distance) C4'-P energy: -16.930
bonds (distance) P-C4' energy: -11.397
flat angles C4'-P-C4' energy: -21.018
flat angles P-C4'-P energy: -13.007
tors. eta vs tors. theta energy: -19.313
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -344.713248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.713248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.727926 (E_RNA)
where:
Base-Base interactions energy: -253.320
where: short stacking energy: -92.296
Base-Backbone interact. energy: -0.216
local terms energy: -91.191571
where:
bonds (distance) C4'-P energy: -17.989
bonds (distance) P-C4' energy: -16.036
flat angles C4'-P-C4' energy: -18.686
flat angles P-C4'-P energy: -15.839
tors. eta vs tors. theta energy: -22.642
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: 171
Temperature: 0.964286
Total energy: -351.687002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.687002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.760314 (E_RNA)
where:
Base-Base interactions energy: -251.353
where: short stacking energy: -99.306
Base-Backbone interact. energy: -0.154
local terms energy: -100.253734
where:
bonds (distance) C4'-P energy: -21.931
bonds (distance) P-C4' energy: -19.016
flat angles C4'-P-C4' energy: -22.925
flat angles P-C4'-P energy: -12.986
tors. eta vs tors. theta energy: -23.395
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 171
Temperature: 1.028571
Total energy: -339.186853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.186853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.186853 (E_RNA)
where:
Base-Base interactions energy: -242.696
where: short stacking energy: -97.750
Base-Backbone interact. energy: -0.553
local terms energy: -95.937854
where:
bonds (distance) C4'-P energy: -16.960
bonds (distance) P-C4' energy: -21.101
flat angles C4'-P-C4' energy: -19.925
flat angles P-C4'-P energy: -13.689
tors. eta vs tors. theta energy: -24.262
Dist. restrs. and SS energy: 0.000 (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: 171
Temperature: 1.092857
Total energy: -314.382076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.382076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.631560 (E_RNA)
where:
Base-Base interactions energy: -230.499
where: short stacking energy: -93.788
Base-Backbone interact. energy: 5.292
local terms energy: -89.424137
where:
bonds (distance) C4'-P energy: -20.652
bonds (distance) P-C4' energy: -16.327
flat angles C4'-P-C4' energy: -13.771
flat angles P-C4'-P energy: -13.499
tors. eta vs tors. theta energy: -25.176
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 171
Temperature: 1.157143
Total energy: -312.071611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.071611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.154767 (E_RNA)
where:
Base-Base interactions energy: -226.851
where: short stacking energy: -84.795
Base-Backbone interact. energy: -0.663
local terms energy: -84.640813
where:
bonds (distance) C4'-P energy: -13.191
bonds (distance) P-C4' energy: -22.913
flat angles C4'-P-C4' energy: -11.792
flat angles P-C4'-P energy: -16.826
tors. eta vs tors. theta energy: -19.918
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: 8
=====================================
Write number: 171
Temperature: 1.221429
Total energy: -314.535385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.535385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.967982 (E_RNA)
where:
Base-Base interactions energy: -220.934
where: short stacking energy: -88.842
Base-Backbone interact. energy: -1.266
local terms energy: -92.767677
where:
bonds (distance) C4'-P energy: -16.029
bonds (distance) P-C4' energy: -18.520
flat angles C4'-P-C4' energy: -17.816
flat angles P-C4'-P energy: -14.670
tors. eta vs tors. theta energy: -25.732
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: 7
=====================================
Write number: 171
Temperature: 1.285714
Total energy: -284.634090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.634090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.654630 (E_RNA)
where:
Base-Base interactions energy: -204.383
where: short stacking energy: -81.906
Base-Backbone interact. energy: -0.501
local terms energy: -79.770908
where:
bonds (distance) C4'-P energy: -19.367
bonds (distance) P-C4' energy: -14.938
flat angles C4'-P-C4' energy: -16.124
flat angles P-C4'-P energy: -11.347
tors. eta vs tors. theta energy: -17.995
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -274.638314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.638314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.145917 (E_RNA)
where:
Base-Base interactions energy: -200.540
where: short stacking energy: -76.039
Base-Backbone interact. energy: -1.360
local terms energy: -73.246255
where:
bonds (distance) C4'-P energy: -12.830
bonds (distance) P-C4' energy: -16.044
flat angles C4'-P-C4' energy: -15.670
flat angles P-C4'-P energy: -11.338
tors. eta vs tors. theta energy: -17.365
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: 1
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -351.827800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.827800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.844243 (E_RNA)
where:
Base-Base interactions energy: -248.815
where: short stacking energy: -98.826
Base-Backbone interact. energy: -0.840
local terms energy: -102.189152
where:
bonds (distance) C4'-P energy: -18.968
bonds (distance) P-C4' energy: -18.972
flat angles C4'-P-C4' energy: -19.507
flat angles P-C4'-P energy: -16.540
tors. eta vs tors. theta energy: -28.202
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 172
Temperature: 0.964286
Total energy: -347.225452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.225452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.313104 (E_RNA)
where:
Base-Base interactions energy: -256.102
where: short stacking energy: -103.937
Base-Backbone interact. energy: 0.518
local terms energy: -91.729052
where:
bonds (distance) C4'-P energy: -14.918
bonds (distance) P-C4' energy: -20.137
flat angles C4'-P-C4' energy: -16.689
flat angles P-C4'-P energy: -17.134
tors. eta vs tors. theta energy: -22.852
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: 172
Temperature: 1.028571
Total energy: -333.275291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.275291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.320427 (E_RNA)
where:
Base-Base interactions energy: -231.659
where: short stacking energy: -88.739
Base-Backbone interact. energy: 5.398
local terms energy: -107.059312
where:
bonds (distance) C4'-P energy: -23.184
bonds (distance) P-C4' energy: -22.179
flat angles C4'-P-C4' energy: -23.739
flat angles P-C4'-P energy: -15.462
tors. eta vs tors. theta energy: -22.494
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 172
Temperature: 1.092857
Total energy: -318.665993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.665993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.776444 (E_RNA)
where:
Base-Base interactions energy: -229.291
where: short stacking energy: -94.574
Base-Backbone interact. energy: -0.268
local terms energy: -89.217820
where:
bonds (distance) C4'-P energy: -13.573
bonds (distance) P-C4' energy: -18.353
flat angles C4'-P-C4' energy: -21.757
flat angles P-C4'-P energy: -13.113
tors. eta vs tors. theta energy: -22.422
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 172
Temperature: 1.157143
Total energy: -322.919901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.919901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.223556 (E_RNA)
where:
Base-Base interactions energy: -229.975
where: short stacking energy: -90.614
Base-Backbone interact. energy: -0.448
local terms energy: -92.801143
where:
bonds (distance) C4'-P energy: -18.158
bonds (distance) P-C4' energy: -18.909
flat angles C4'-P-C4' energy: -20.371
flat angles P-C4'-P energy: -11.519
tors. eta vs tors. theta energy: -23.844
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 172
Temperature: 1.221429
Total energy: -311.646490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.646490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.752258 (E_RNA)
where:
Base-Base interactions energy: -219.817
where: short stacking energy: -80.686
Base-Backbone interact. energy: -0.239
local terms energy: -91.695693
where:
bonds (distance) C4'-P energy: -13.753
bonds (distance) P-C4' energy: -20.163
flat angles C4'-P-C4' energy: -18.088
flat angles P-C4'-P energy: -15.666
tors. eta vs tors. theta energy: -24.026
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: 2
=====================================
Write number: 172
Temperature: 1.285714
Total energy: -292.602634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.602634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.668201 (E_RNA)
where:
Base-Base interactions energy: -208.247
where: short stacking energy: -82.339
Base-Backbone interact. energy: -0.390
local terms energy: -84.031545
where:
bonds (distance) C4'-P energy: -19.655
bonds (distance) P-C4' energy: -12.510
flat angles C4'-P-C4' energy: -16.192
flat angles P-C4'-P energy: -13.052
tors. eta vs tors. theta energy: -22.623
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: 172
Temperature: 1.350000
Total energy: -283.163477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.163477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.195231 (E_RNA)
where:
Base-Base interactions energy: -200.969
where: short stacking energy: -68.173
Base-Backbone interact. energy: -0.706
local terms energy: -81.519667
where:
bonds (distance) C4'-P energy: -15.799
bonds (distance) P-C4' energy: -19.232
flat angles C4'-P-C4' energy: -17.759
flat angles P-C4'-P energy: -13.043
tors. eta vs tors. theta energy: -15.686
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: 1, replica: 1
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -358.878928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.878928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.074339 (E_RNA)
where:
Base-Base interactions energy: -254.793
where: short stacking energy: -102.586
Base-Backbone interact. energy: 2.114
local terms energy: -106.395266
where:
bonds (distance) C4'-P energy: -19.894
bonds (distance) P-C4' energy: -19.695
flat angles C4'-P-C4' energy: -22.698
flat angles P-C4'-P energy: -16.118
tors. eta vs tors. theta energy: -27.989
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 173
Temperature: 0.964286
Total energy: -351.786580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.786580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.021656 (E_RNA)
where:
Base-Base interactions energy: -252.581
where: short stacking energy: -96.572
Base-Backbone interact. energy: -0.738
local terms energy: -98.702710
where:
bonds (distance) C4'-P energy: -18.797
bonds (distance) P-C4' energy: -18.485
flat angles C4'-P-C4' energy: -21.369
flat angles P-C4'-P energy: -13.703
tors. eta vs tors. theta energy: -26.349
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 173
Temperature: 1.028571
Total energy: -326.802838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.802838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.823634 (E_RNA)
where:
Base-Base interactions energy: -239.041
where: short stacking energy: -95.021
Base-Backbone interact. energy: 6.372
local terms energy: -94.155061
where:
bonds (distance) C4'-P energy: -15.723
bonds (distance) P-C4' energy: -19.154
flat angles C4'-P-C4' energy: -21.073
flat angles P-C4'-P energy: -14.951
tors. eta vs tors. theta energy: -23.254
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 173
Temperature: 1.092857
Total energy: -330.150725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.150725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.177798 (E_RNA)
where:
Base-Base interactions energy: -237.571
where: short stacking energy: -92.676
Base-Backbone interact. energy: -0.028
local terms energy: -92.578959
where:
bonds (distance) C4'-P energy: -19.024
bonds (distance) P-C4' energy: -17.389
flat angles C4'-P-C4' energy: -22.507
flat angles P-C4'-P energy: -8.454
tors. eta vs tors. theta energy: -25.205
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: 173
Temperature: 1.157143
Total energy: -318.842714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.842714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.001185 (E_RNA)
where:
Base-Base interactions energy: -217.693
where: short stacking energy: -80.711
Base-Backbone interact. energy: -1.994
local terms energy: -99.314568
where:
bonds (distance) C4'-P energy: -21.791
bonds (distance) P-C4' energy: -18.332
flat angles C4'-P-C4' energy: -22.153
flat angles P-C4'-P energy: -15.079
tors. eta vs tors. theta energy: -21.960
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 173
Temperature: 1.221429
Total energy: -299.918217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.918217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.918217 (E_RNA)
where:
Base-Base interactions energy: -222.923
where: short stacking energy: -82.870
Base-Backbone interact. energy: -0.118
local terms energy: -76.877347
where:
bonds (distance) C4'-P energy: -17.407
bonds (distance) P-C4' energy: -12.041
flat angles C4'-P-C4' energy: -17.528
flat angles P-C4'-P energy: -12.944
tors. eta vs tors. theta energy: -16.957
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: 7, replica: 2
=====================================
Write number: 173
Temperature: 1.285714
Total energy: -291.800171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.800171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.165309 (E_RNA)
where:
Base-Base interactions energy: -212.273
where: short stacking energy: -90.348
Base-Backbone interact. energy: 0.301
local terms energy: -80.193171
where:
bonds (distance) C4'-P energy: -18.586
bonds (distance) P-C4' energy: -19.372
flat angles C4'-P-C4' energy: -11.277
flat angles P-C4'-P energy: -6.597
tors. eta vs tors. theta energy: -24.361
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -300.237272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.237272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.323262 (E_RNA)
where:
Base-Base interactions energy: -209.600
where: short stacking energy: -74.575
Base-Backbone interact. energy: -0.630
local terms energy: -90.093390
where:
bonds (distance) C4'-P energy: -18.476
bonds (distance) P-C4' energy: -17.044
flat angles C4'-P-C4' energy: -19.971
flat angles P-C4'-P energy: -13.766
tors. eta vs tors. theta energy: -20.836
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -354.133880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.133880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.207278 (E_RNA)
where:
Base-Base interactions energy: -254.261
where: short stacking energy: -98.657
Base-Backbone interact. energy: -1.185
local terms energy: -98.762059
where:
bonds (distance) C4'-P energy: -21.827
bonds (distance) P-C4' energy: -17.853
flat angles C4'-P-C4' energy: -21.165
flat angles P-C4'-P energy: -13.517
tors. eta vs tors. theta energy: -24.399
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: 174
Temperature: 0.964286
Total energy: -342.484522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.484522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.544302 (E_RNA)
where:
Base-Base interactions energy: -242.783
where: short stacking energy: -103.459
Base-Backbone interact. energy: -0.446
local terms energy: -99.315208
where:
bonds (distance) C4'-P energy: -18.301
bonds (distance) P-C4' energy: -23.399
flat angles C4'-P-C4' energy: -19.052
flat angles P-C4'-P energy: -14.430
tors. eta vs tors. theta energy: -24.134
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 174
Temperature: 1.028571
Total energy: -331.267603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.267603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.357333 (E_RNA)
where:
Base-Base interactions energy: -241.305
where: short stacking energy: -91.922
Base-Backbone interact. energy: 6.446
local terms energy: -96.497879
where:
bonds (distance) C4'-P energy: -16.883
bonds (distance) P-C4' energy: -17.469
flat angles C4'-P-C4' energy: -22.479
flat angles P-C4'-P energy: -15.156
tors. eta vs tors. theta energy: -24.511
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 174
Temperature: 1.092857
Total energy: -320.181474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.181474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.293064 (E_RNA)
where:
Base-Base interactions energy: -229.652
where: short stacking energy: -84.786
Base-Backbone interact. energy: -0.621
local terms energy: -90.020050
where:
bonds (distance) C4'-P energy: -17.377
bonds (distance) P-C4' energy: -16.957
flat angles C4'-P-C4' energy: -20.667
flat angles P-C4'-P energy: -13.595
tors. eta vs tors. theta energy: -21.424
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: 6
=====================================
Write number: 174
Temperature: 1.157143
Total energy: -313.098418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.098418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.098418 (E_RNA)
where:
Base-Base interactions energy: -226.297
where: short stacking energy: -91.805
Base-Backbone interact. energy: -0.213
local terms energy: -86.587806
where:
bonds (distance) C4'-P energy: -14.434
bonds (distance) P-C4' energy: -19.526
flat angles C4'-P-C4' energy: -18.987
flat angles P-C4'-P energy: -11.013
tors. eta vs tors. theta energy: -22.628
Dist. restrs. and SS energy: 0.000 (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: 174
Temperature: 1.221429
Total energy: -298.818033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.818033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.859853 (E_RNA)
where:
Base-Base interactions energy: -214.874
where: short stacking energy: -76.729
Base-Backbone interact. energy: 0.092
local terms energy: -84.077941
where:
bonds (distance) C4'-P energy: -20.152
bonds (distance) P-C4' energy: -19.362
flat angles C4'-P-C4' energy: -17.563
flat angles P-C4'-P energy: -9.176
tors. eta vs tors. theta energy: -17.824
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: 174
Temperature: 1.285714
Total energy: -303.901546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.901546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.936271 (E_RNA)
where:
Base-Base interactions energy: -216.305
where: short stacking energy: -78.869
Base-Backbone interact. energy: -0.031
local terms energy: -87.599849
where:
bonds (distance) C4'-P energy: -18.308
bonds (distance) P-C4' energy: -15.741
flat angles C4'-P-C4' energy: -22.230
flat angles P-C4'-P energy: -11.093
tors. eta vs tors. theta energy: -20.229
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: 2
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -308.294532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.294532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.398175 (E_RNA)
where:
Base-Base interactions energy: -221.280
where: short stacking energy: -87.149
Base-Backbone interact. energy: -0.621
local terms energy: -86.497618
where:
bonds (distance) C4'-P energy: -14.521
bonds (distance) P-C4' energy: -19.060
flat angles C4'-P-C4' energy: -19.563
flat angles P-C4'-P energy: -8.901
tors. eta vs tors. theta energy: -24.453
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -354.054037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.054037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.126973 (E_RNA)
where:
Base-Base interactions energy: -250.650
where: short stacking energy: -107.184
Base-Backbone interact. energy: 3.355
local terms energy: -106.831954
where:
bonds (distance) C4'-P energy: -22.560
bonds (distance) P-C4' energy: -20.048
flat angles C4'-P-C4' energy: -22.748
flat angles P-C4'-P energy: -14.899
tors. eta vs tors. theta energy: -26.578
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 175
Temperature: 0.964286
Total energy: -329.891620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.891620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.239728 (E_RNA)
where:
Base-Base interactions energy: -247.483
where: short stacking energy: -94.293
Base-Backbone interact. energy: 4.821
local terms energy: -87.577877
where:
bonds (distance) C4'-P energy: -15.436
bonds (distance) P-C4' energy: -18.883
flat angles C4'-P-C4' energy: -18.414
flat angles P-C4'-P energy: -11.892
tors. eta vs tors. theta energy: -22.954
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 175
Temperature: 1.028571
Total energy: -334.009865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.009865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.611787 (E_RNA)
where:
Base-Base interactions energy: -234.185
where: short stacking energy: -102.162
Base-Backbone interact. energy: -0.401
local terms energy: -100.025856
where:
bonds (distance) C4'-P energy: -18.217
bonds (distance) P-C4' energy: -18.930
flat angles C4'-P-C4' energy: -19.874
flat angles P-C4'-P energy: -15.623
tors. eta vs tors. theta energy: -27.382
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: 4, replica: 6
=====================================
Write number: 175
Temperature: 1.092857
Total energy: -319.140469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.140469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.267737 (E_RNA)
where:
Base-Base interactions energy: -229.876
where: short stacking energy: -92.357
Base-Backbone interact. energy: -0.552
local terms energy: -88.840170
where:
bonds (distance) C4'-P energy: -13.957
bonds (distance) P-C4' energy: -19.796
flat angles C4'-P-C4' energy: -20.469
flat angles P-C4'-P energy: -14.801
tors. eta vs tors. theta energy: -19.818
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 175
Temperature: 1.157143
Total energy: -306.741428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.741428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.873810 (E_RNA)
where:
Base-Base interactions energy: -217.153
where: short stacking energy: -87.387
Base-Backbone interact. energy: -0.951
local terms energy: -88.770577
where:
bonds (distance) C4'-P energy: -18.792
bonds (distance) P-C4' energy: -13.230
flat angles C4'-P-C4' energy: -22.151
flat angles P-C4'-P energy: -12.891
tors. eta vs tors. theta energy: -21.708
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: 175
Temperature: 1.221429
Total energy: -307.143799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.143799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.289921 (E_RNA)
where:
Base-Base interactions energy: -226.562
where: short stacking energy: -81.291
Base-Backbone interact. energy: -0.413
local terms energy: -80.314352
where:
bonds (distance) C4'-P energy: -17.515
bonds (distance) P-C4' energy: -14.297
flat angles C4'-P-C4' energy: -21.193
flat angles P-C4'-P energy: -9.193
tors. eta vs tors. theta energy: -18.117
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: 7
=====================================
Write number: 175
Temperature: 1.285714
Total energy: -298.617279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.617279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.719719 (E_RNA)
where:
Base-Base interactions energy: -210.209
where: short stacking energy: -82.101
Base-Backbone interact. energy: -0.228
local terms energy: -88.283045
where:
bonds (distance) C4'-P energy: -20.635
bonds (distance) P-C4' energy: -13.562
flat angles C4'-P-C4' energy: -19.283
flat angles P-C4'-P energy: -12.479
tors. eta vs tors. theta energy: -22.323
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: 2
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -291.673678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.673678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.917405 (E_RNA)
where:
Base-Base interactions energy: -205.010
where: short stacking energy: -82.469
Base-Backbone interact. energy: -0.342
local terms energy: -86.565363
where:
bonds (distance) C4'-P energy: -17.311
bonds (distance) P-C4' energy: -18.401
flat angles C4'-P-C4' energy: -19.541
flat angles P-C4'-P energy: -12.805
tors. eta vs tors. theta energy: -18.507
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: 176
Temperature: 0.900000
Total energy: -355.118230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.118230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.732545 (E_RNA)
where:
Base-Base interactions energy: -260.726
where: short stacking energy: -97.791
Base-Backbone interact. energy: 4.601
local terms energy: -99.607495
where:
bonds (distance) C4'-P energy: -22.703
bonds (distance) P-C4' energy: -18.661
flat angles C4'-P-C4' energy: -22.726
flat angles P-C4'-P energy: -13.530
tors. eta vs tors. theta energy: -21.988
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: 2, replica: 1
=====================================
Write number: 176
Temperature: 0.964286
Total energy: -352.622653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.622653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.667220 (E_RNA)
where:
Base-Base interactions energy: -253.158
where: short stacking energy: -99.260
Base-Backbone interact. energy: 0.552
local terms energy: -100.060970
where:
bonds (distance) C4'-P energy: -19.015
bonds (distance) P-C4' energy: -20.400
flat angles C4'-P-C4' energy: -20.466
flat angles P-C4'-P energy: -15.676
tors. eta vs tors. theta energy: -24.504
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 176
Temperature: 1.028571
Total energy: -335.664913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.664913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.846128 (E_RNA)
where:
Base-Base interactions energy: -236.535
where: short stacking energy: -99.903
Base-Backbone interact. energy: -1.271
local terms energy: -98.040707
where:
bonds (distance) C4'-P energy: -20.015
bonds (distance) P-C4' energy: -18.588
flat angles C4'-P-C4' energy: -19.194
flat angles P-C4'-P energy: -16.290
tors. eta vs tors. theta energy: -23.954
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 176
Temperature: 1.092857
Total energy: -325.679424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.679424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.724693 (E_RNA)
where:
Base-Base interactions energy: -235.207
where: short stacking energy: -86.572
Base-Backbone interact. energy: -0.295
local terms energy: -90.222222
where:
bonds (distance) C4'-P energy: -18.619
bonds (distance) P-C4' energy: -17.999
flat angles C4'-P-C4' energy: -15.186
flat angles P-C4'-P energy: -17.364
tors. eta vs tors. theta energy: -21.054
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: 176
Temperature: 1.157143
Total energy: -312.515070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.515070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.671743 (E_RNA)
where:
Base-Base interactions energy: -219.108
where: short stacking energy: -82.265
Base-Backbone interact. energy: -1.079
local terms energy: -92.484736
where:
bonds (distance) C4'-P energy: -19.489
bonds (distance) P-C4' energy: -18.991
flat angles C4'-P-C4' energy: -17.127
flat angles P-C4'-P energy: -15.864
tors. eta vs tors. theta energy: -21.015
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: 8
=====================================
Write number: 176
Temperature: 1.221429
Total energy: -304.484950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.484950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.655337 (E_RNA)
where:
Base-Base interactions energy: -214.282
where: short stacking energy: -86.876
Base-Backbone interact. energy: -1.132
local terms energy: -89.241503
where:
bonds (distance) C4'-P energy: -14.226
bonds (distance) P-C4' energy: -16.406
flat angles C4'-P-C4' energy: -18.781
flat angles P-C4'-P energy: -16.565
tors. eta vs tors. theta energy: -23.264
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 176
Temperature: 1.285714
Total energy: -305.856185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.856185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.876701 (E_RNA)
where:
Base-Base interactions energy: -219.797
where: short stacking energy: -88.380
Base-Backbone interact. energy: 0.575
local terms energy: -86.654917
where:
bonds (distance) C4'-P energy: -13.646
bonds (distance) P-C4' energy: -16.061
flat angles C4'-P-C4' energy: -17.333
flat angles P-C4'-P energy: -13.354
tors. eta vs tors. theta energy: -26.261
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -287.933677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.933677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.085813 (E_RNA)
where:
Base-Base interactions energy: -210.194
where: short stacking energy: -75.290
Base-Backbone interact. energy: 0.377
local terms energy: -78.268964
where:
bonds (distance) C4'-P energy: -14.930
bonds (distance) P-C4' energy: -15.445
flat angles C4'-P-C4' energy: -19.162
flat angles P-C4'-P energy: -10.652
tors. eta vs tors. theta energy: -18.080
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: 1, replica: 3
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -350.984481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.984481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.038891 (E_RNA)
where:
Base-Base interactions energy: -259.577
where: short stacking energy: -100.090
Base-Backbone interact. energy: 5.079
local terms energy: -96.540747
where:
bonds (distance) C4'-P energy: -13.970
bonds (distance) P-C4' energy: -22.104
flat angles C4'-P-C4' energy: -21.698
flat angles P-C4'-P energy: -14.080
tors. eta vs tors. theta energy: -24.689
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 177
Temperature: 0.964286
Total energy: -352.562491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.562491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.576510 (E_RNA)
where:
Base-Base interactions energy: -257.294
where: short stacking energy: -97.920
Base-Backbone interact. energy: 0.888
local terms energy: -96.171177
where:
bonds (distance) C4'-P energy: -15.820
bonds (distance) P-C4' energy: -21.160
flat angles C4'-P-C4' energy: -23.322
flat angles P-C4'-P energy: -10.938
tors. eta vs tors. theta energy: -24.932
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: 4
=====================================
Write number: 177
Temperature: 1.028571
Total energy: -332.533831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.533831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.640744 (E_RNA)
where:
Base-Base interactions energy: -229.701
where: short stacking energy: -97.716
Base-Backbone interact. energy: -0.494
local terms energy: -102.445186
where:
bonds (distance) C4'-P energy: -19.803
bonds (distance) P-C4' energy: -23.687
flat angles C4'-P-C4' energy: -19.446
flat angles P-C4'-P energy: -13.930
tors. eta vs tors. theta energy: -25.578
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 177
Temperature: 1.092857
Total energy: -313.945173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.945173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.974106 (E_RNA)
where:
Base-Base interactions energy: -221.621
where: short stacking energy: -82.855
Base-Backbone interact. energy: -0.325
local terms energy: -92.027814
where:
bonds (distance) C4'-P energy: -18.329
bonds (distance) P-C4' energy: -20.986
flat angles C4'-P-C4' energy: -22.418
flat angles P-C4'-P energy: -10.852
tors. eta vs tors. theta energy: -19.444
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: 6
=====================================
Write number: 177
Temperature: 1.157143
Total energy: -308.549755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.549755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.624580 (E_RNA)
where:
Base-Base interactions energy: -222.023
where: short stacking energy: -85.387
Base-Backbone interact. energy: -1.634
local terms energy: -84.967003
where:
bonds (distance) C4'-P energy: -15.879
bonds (distance) P-C4' energy: -12.305
flat angles C4'-P-C4' energy: -20.911
flat angles P-C4'-P energy: -11.453
tors. eta vs tors. theta energy: -24.420
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 177
Temperature: 1.221429
Total energy: -312.181446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.181446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.323638 (E_RNA)
where:
Base-Base interactions energy: -216.388
where: short stacking energy: -86.927
Base-Backbone interact. energy: -0.365
local terms energy: -95.570258
where:
bonds (distance) C4'-P energy: -12.631
bonds (distance) P-C4' energy: -22.478
flat angles C4'-P-C4' energy: -19.587
flat angles P-C4'-P energy: -15.737
tors. eta vs tors. theta energy: -25.137
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: 8
=====================================
Write number: 177
Temperature: 1.285714
Total energy: -280.582380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.582380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.811071 (E_RNA)
where:
Base-Base interactions energy: -200.251
where: short stacking energy: -70.758
Base-Backbone interact. energy: -0.336
local terms energy: -80.224263
where:
bonds (distance) C4'-P energy: -13.149
bonds (distance) P-C4' energy: -18.384
flat angles C4'-P-C4' energy: -18.490
flat angles P-C4'-P energy: -13.884
tors. eta vs tors. theta energy: -16.318
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -292.694649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.694649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.719047 (E_RNA)
where:
Base-Base interactions energy: -206.376
where: short stacking energy: -74.951
Base-Backbone interact. energy: 0.831
local terms energy: -87.173578
where:
bonds (distance) C4'-P energy: -12.787
bonds (distance) P-C4' energy: -20.336
flat angles C4'-P-C4' energy: -18.763
flat angles P-C4'-P energy: -12.437
tors. eta vs tors. theta energy: -22.850
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: 1, replica: 1
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -352.235636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.235636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.408372 (E_RNA)
where:
Base-Base interactions energy: -255.178
where: short stacking energy: -95.954
Base-Backbone interact. energy: -0.392
local terms energy: -96.837914
where:
bonds (distance) C4'-P energy: -17.473
bonds (distance) P-C4' energy: -20.731
flat angles C4'-P-C4' energy: -23.238
flat angles P-C4'-P energy: -13.652
tors. eta vs tors. theta energy: -21.743
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: 3
=====================================
Write number: 178
Temperature: 0.964286
Total energy: -344.031031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.031031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.433477 (E_RNA)
where:
Base-Base interactions energy: -248.247
where: short stacking energy: -101.934
Base-Backbone interact. energy: 5.230
local terms energy: -101.416405
where:
bonds (distance) C4'-P energy: -21.649
bonds (distance) P-C4' energy: -19.459
flat angles C4'-P-C4' energy: -20.490
flat angles P-C4'-P energy: -16.067
tors. eta vs tors. theta energy: -23.751
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 178
Temperature: 1.028571
Total energy: -335.120100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.120100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.184521 (E_RNA)
where:
Base-Base interactions energy: -247.869
where: short stacking energy: -104.855
Base-Backbone interact. energy: -0.670
local terms energy: -86.645336
where:
bonds (distance) C4'-P energy: -20.652
bonds (distance) P-C4' energy: -11.557
flat angles C4'-P-C4' energy: -17.743
flat angles P-C4'-P energy: -11.622
tors. eta vs tors. theta energy: -25.072
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: 178
Temperature: 1.092857
Total energy: -323.408854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.408854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.514791 (E_RNA)
where:
Base-Base interactions energy: -230.087
where: short stacking energy: -85.535
Base-Backbone interact. energy: -0.499
local terms energy: -92.929213
where:
bonds (distance) C4'-P energy: -15.679
bonds (distance) P-C4' energy: -20.387
flat angles C4'-P-C4' energy: -19.622
flat angles P-C4'-P energy: -14.254
tors. eta vs tors. theta energy: -22.986
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 178
Temperature: 1.157143
Total energy: -312.764457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.764457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.816169 (E_RNA)
where:
Base-Base interactions energy: -220.528
where: short stacking energy: -89.774
Base-Backbone interact. energy: -0.601
local terms energy: -91.687351
where:
bonds (distance) C4'-P energy: -15.460
bonds (distance) P-C4' energy: -19.076
flat angles C4'-P-C4' energy: -19.459
flat angles P-C4'-P energy: -15.050
tors. eta vs tors. theta energy: -22.643
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: 6
=====================================
Write number: 178
Temperature: 1.221429
Total energy: -302.358196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.358196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.623350 (E_RNA)
where:
Base-Base interactions energy: -228.227
where: short stacking energy: -86.020
Base-Backbone interact. energy: -1.065
local terms energy: -73.331463
where:
bonds (distance) C4'-P energy: -11.063
bonds (distance) P-C4' energy: -12.255
flat angles C4'-P-C4' energy: -16.278
flat angles P-C4'-P energy: -12.117
tors. eta vs tors. theta energy: -21.619
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 178
Temperature: 1.285714
Total energy: -297.449154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.449154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.603589 (E_RNA)
where:
Base-Base interactions energy: -212.776
where: short stacking energy: -78.662
Base-Backbone interact. energy: -0.359
local terms energy: -84.468567
where:
bonds (distance) C4'-P energy: -19.434
bonds (distance) P-C4' energy: -15.974
flat angles C4'-P-C4' energy: -18.815
flat angles P-C4'-P energy: -13.204
tors. eta vs tors. theta energy: -17.042
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: 8
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -278.334119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.334119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.624509 (E_RNA)
where:
Base-Base interactions energy: -198.540
where: short stacking energy: -69.231
Base-Backbone interact. energy: -0.032
local terms energy: -80.052812
where:
bonds (distance) C4'-P energy: -10.211
bonds (distance) P-C4' energy: -19.766
flat angles C4'-P-C4' energy: -18.683
flat angles P-C4'-P energy: -16.739
tors. eta vs tors. theta energy: -14.654
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: 1, replica: 1
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -348.499136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.499136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.548113 (E_RNA)
where:
Base-Base interactions energy: -248.583
where: short stacking energy: -95.134
Base-Backbone interact. energy: -0.420
local terms energy: -99.545541
where:
bonds (distance) C4'-P energy: -19.166
bonds (distance) P-C4' energy: -20.425
flat angles C4'-P-C4' energy: -20.294
flat angles P-C4'-P energy: -14.565
tors. eta vs tors. theta energy: -25.096
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: 179
Temperature: 0.964286
Total energy: -343.740631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.740631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.752826 (E_RNA)
where:
Base-Base interactions energy: -248.558
where: short stacking energy: -95.278
Base-Backbone interact. energy: 6.235
local terms energy: -101.429918
where:
bonds (distance) C4'-P energy: -19.782
bonds (distance) P-C4' energy: -18.580
flat angles C4'-P-C4' energy: -20.898
flat angles P-C4'-P energy: -13.087
tors. eta vs tors. theta energy: -29.082
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 179
Temperature: 1.028571
Total energy: -332.920988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.920988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.953958 (E_RNA)
where:
Base-Base interactions energy: -245.036
where: short stacking energy: -103.898
Base-Backbone interact. energy: -1.880
local terms energy: -86.037773
where:
bonds (distance) C4'-P energy: -12.390
bonds (distance) P-C4' energy: -18.784
flat angles C4'-P-C4' energy: -21.723
flat angles P-C4'-P energy: -8.602
tors. eta vs tors. theta energy: -24.539
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: 2
=====================================
Write number: 179
Temperature: 1.092857
Total energy: -327.345485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.345485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.345485 (E_RNA)
where:
Base-Base interactions energy: -235.766
where: short stacking energy: -91.335
Base-Backbone interact. energy: -0.293
local terms energy: -91.285935
where:
bonds (distance) C4'-P energy: -20.448
bonds (distance) P-C4' energy: -14.129
flat angles C4'-P-C4' energy: -19.892
flat angles P-C4'-P energy: -12.753
tors. eta vs tors. theta energy: -24.063
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 179
Temperature: 1.157143
Total energy: -324.663741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.663741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.075929 (E_RNA)
where:
Base-Base interactions energy: -230.622
where: short stacking energy: -92.050
Base-Backbone interact. energy: 0.418
local terms energy: -94.871921
where:
bonds (distance) C4'-P energy: -19.980
bonds (distance) P-C4' energy: -19.917
flat angles C4'-P-C4' energy: -19.734
flat angles P-C4'-P energy: -11.579
tors. eta vs tors. theta energy: -23.663
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: 7
=====================================
Write number: 179
Temperature: 1.221429
Total energy: -300.897931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.897931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.929463 (E_RNA)
where:
Base-Base interactions energy: -219.877
where: short stacking energy: -81.974
Base-Backbone interact. energy: -0.420
local terms energy: -80.632171
where:
bonds (distance) C4'-P energy: -9.059
bonds (distance) P-C4' energy: -17.449
flat angles C4'-P-C4' energy: -19.657
flat angles P-C4'-P energy: -13.414
tors. eta vs tors. theta energy: -21.053
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 179
Temperature: 1.285714
Total energy: -292.223537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.223537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.426383 (E_RNA)
where:
Base-Base interactions energy: -212.930
where: short stacking energy: -79.930
Base-Backbone interact. energy: -0.416
local terms energy: -79.080653
where:
bonds (distance) C4'-P energy: -17.577
bonds (distance) P-C4' energy: -11.772
flat angles C4'-P-C4' energy: -18.669
flat angles P-C4'-P energy: -9.940
tors. eta vs tors. theta energy: -21.122
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: 8
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -294.373203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.373203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.659270 (E_RNA)
where:
Base-Base interactions energy: -208.092
where: short stacking energy: -78.884
Base-Backbone interact. energy: -0.850
local terms energy: -85.717176
where:
bonds (distance) C4'-P energy: -10.661
bonds (distance) P-C4' energy: -22.922
flat angles C4'-P-C4' energy: -17.988
flat angles P-C4'-P energy: -12.709
tors. eta vs tors. theta energy: -21.437
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: 180
Temperature: 0.900000
Total energy: -352.961479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.961479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.981787 (E_RNA)
where:
Base-Base interactions energy: -265.796
where: short stacking energy: -108.376
Base-Backbone interact. energy: 4.383
local terms energy: -91.568629
where:
bonds (distance) C4'-P energy: -19.766
bonds (distance) P-C4' energy: -17.052
flat angles C4'-P-C4' energy: -14.869
flat angles P-C4'-P energy: -13.838
tors. eta vs tors. theta energy: -26.044
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 180
Temperature: 0.964286
Total energy: -329.415796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.415796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.467642 (E_RNA)
where:
Base-Base interactions energy: -236.701
where: short stacking energy: -85.134
Base-Backbone interact. energy: -0.282
local terms energy: -92.485281
where:
bonds (distance) C4'-P energy: -19.700
bonds (distance) P-C4' energy: -19.320
flat angles C4'-P-C4' energy: -20.740
flat angles P-C4'-P energy: -11.459
tors. eta vs tors. theta energy: -21.266
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 180
Temperature: 1.028571
Total energy: -341.925878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.925878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.994482 (E_RNA)
where:
Base-Base interactions energy: -241.654
where: short stacking energy: -96.970
Base-Backbone interact. energy: -1.103
local terms energy: -99.237464
where:
bonds (distance) C4'-P energy: -22.303
bonds (distance) P-C4' energy: -21.839
flat angles C4'-P-C4' energy: -20.768
flat angles P-C4'-P energy: -10.510
tors. eta vs tors. theta energy: -23.817
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: 180
Temperature: 1.092857
Total energy: -321.229174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.229174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.383127 (E_RNA)
where:
Base-Base interactions energy: -224.066
where: short stacking energy: -93.886
Base-Backbone interact. energy: -0.688
local terms energy: -96.629076
where:
bonds (distance) C4'-P energy: -16.756
bonds (distance) P-C4' energy: -18.107
flat angles C4'-P-C4' energy: -19.364
flat angles P-C4'-P energy: -16.160
tors. eta vs tors. theta energy: -26.242
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: 180
Temperature: 1.157143
Total energy: -318.748860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.748860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.852120 (E_RNA)
where:
Base-Base interactions energy: -235.610
where: short stacking energy: -89.689
Base-Backbone interact. energy: -0.273
local terms energy: -82.968639
where:
bonds (distance) C4'-P energy: -13.291
bonds (distance) P-C4' energy: -17.797
flat angles C4'-P-C4' energy: -15.731
flat angles P-C4'-P energy: -12.567
tors. eta vs tors. theta energy: -23.582
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: 7
=====================================
Write number: 180
Temperature: 1.221429
Total energy: -314.780979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.780979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.849080 (E_RNA)
where:
Base-Base interactions energy: -217.183
where: short stacking energy: -87.063
Base-Backbone interact. energy: -0.519
local terms energy: -97.146920
where:
bonds (distance) C4'-P energy: -20.281
bonds (distance) P-C4' energy: -23.062
flat angles C4'-P-C4' energy: -16.932
flat angles P-C4'-P energy: -15.176
tors. eta vs tors. theta energy: -21.696
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: 8
=====================================
Write number: 180
Temperature: 1.285714
Total energy: -292.050724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.050724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.149626 (E_RNA)
where:
Base-Base interactions energy: -208.016
where: short stacking energy: -86.514
Base-Backbone interact. energy: 0.074
local terms energy: -84.207942
where:
bonds (distance) C4'-P energy: -7.415
bonds (distance) P-C4' energy: -19.072
flat angles C4'-P-C4' energy: -17.708
flat angles P-C4'-P energy: -17.079
tors. eta vs tors. theta energy: -22.934
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: 6
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -288.996216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.996216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.996216 (E_RNA)
where:
Base-Base interactions energy: -208.970
where: short stacking energy: -79.449
Base-Backbone interact. energy: -0.423
local terms energy: -79.603858
where:
bonds (distance) C4'-P energy: -16.504
bonds (distance) P-C4' energy: -13.372
flat angles C4'-P-C4' energy: -17.018
flat angles P-C4'-P energy: -11.047
tors. eta vs tors. theta energy: -21.663
Dist. restrs. and SS energy: 0.000 (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: 3
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -338.764191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.764191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.961045 (E_RNA)
where:
Base-Base interactions energy: -247.572
where: short stacking energy: -102.133
Base-Backbone interact. energy: 4.983
local terms energy: -96.372398
where:
bonds (distance) C4'-P energy: -17.276
bonds (distance) P-C4' energy: -20.185
flat angles C4'-P-C4' energy: -19.242
flat angles P-C4'-P energy: -17.103
tors. eta vs tors. theta energy: -22.566
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: 4
=====================================
Write number: 181
Temperature: 0.964286
Total energy: -332.844804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.844804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.019801 (E_RNA)
where:
Base-Base interactions energy: -236.238
where: short stacking energy: -93.792
Base-Backbone interact. energy: -0.553
local terms energy: -96.228727
where:
bonds (distance) C4'-P energy: -17.095
bonds (distance) P-C4' energy: -19.692
flat angles C4'-P-C4' energy: -20.134
flat angles P-C4'-P energy: -14.633
tors. eta vs tors. theta energy: -24.675
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: 181
Temperature: 1.028571
Total energy: -334.794996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.794996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.866829 (E_RNA)
where:
Base-Base interactions energy: -238.834
where: short stacking energy: -103.717
Base-Backbone interact. energy: -0.142
local terms energy: -95.891078
where:
bonds (distance) C4'-P energy: -13.628
bonds (distance) P-C4' energy: -21.617
flat angles C4'-P-C4' energy: -17.427
flat angles P-C4'-P energy: -16.803
tors. eta vs tors. theta energy: -26.416
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 181
Temperature: 1.092857
Total energy: -322.458636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.458636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.539686 (E_RNA)
where:
Base-Base interactions energy: -232.373
where: short stacking energy: -86.015
Base-Backbone interact. energy: -0.529
local terms energy: -89.638145
where:
bonds (distance) C4'-P energy: -19.401
bonds (distance) P-C4' energy: -14.556
flat angles C4'-P-C4' energy: -20.943
flat angles P-C4'-P energy: -12.977
tors. eta vs tors. theta energy: -21.761
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 181
Temperature: 1.157143
Total energy: -317.196075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.196075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.245811 (E_RNA)
where:
Base-Base interactions energy: -230.172
where: short stacking energy: -98.281
Base-Backbone interact. energy: -0.634
local terms energy: -86.439883
where:
bonds (distance) C4'-P energy: -9.861
bonds (distance) P-C4' energy: -15.203
flat angles C4'-P-C4' energy: -18.618
flat angles P-C4'-P energy: -19.077
tors. eta vs tors. theta energy: -23.681
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 181
Temperature: 1.221429
Total energy: -297.638233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.638233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.778379 (E_RNA)
where:
Base-Base interactions energy: -215.572
where: short stacking energy: -83.098
Base-Backbone interact. energy: 0.351
local terms energy: -82.557048
where:
bonds (distance) C4'-P energy: -15.322
bonds (distance) P-C4' energy: -16.695
flat angles C4'-P-C4' energy: -18.150
flat angles P-C4'-P energy: -12.023
tors. eta vs tors. theta energy: -20.367
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: 8
=====================================
Write number: 181
Temperature: 1.285714
Total energy: -283.943373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.943373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.053193 (E_RNA)
where:
Base-Base interactions energy: -198.814
where: short stacking energy: -74.691
Base-Backbone interact. energy: -1.167
local terms energy: -84.072860
where:
bonds (distance) C4'-P energy: -16.430
bonds (distance) P-C4' energy: -17.180
flat angles C4'-P-C4' energy: -18.168
flat angles P-C4'-P energy: -15.319
tors. eta vs tors. theta energy: -16.976
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: 6
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -295.802186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.802186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.925264 (E_RNA)
where:
Base-Base interactions energy: -206.690
where: short stacking energy: -72.106
Base-Backbone interact. energy: -0.874
local terms energy: -88.360847
where:
bonds (distance) C4'-P energy: -19.494
bonds (distance) P-C4' energy: -12.785
flat angles C4'-P-C4' energy: -23.256
flat angles P-C4'-P energy: -12.095
tors. eta vs tors. theta energy: -20.731
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: 4
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -354.627668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.627668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.668543 (E_RNA)
where:
Base-Base interactions energy: -248.371
where: short stacking energy: -96.828
Base-Backbone interact. energy: -0.571
local terms energy: -105.726201
where:
bonds (distance) C4'-P energy: -21.766
bonds (distance) P-C4' energy: -21.856
flat angles C4'-P-C4' energy: -22.029
flat angles P-C4'-P energy: -16.158
tors. eta vs tors. theta energy: -23.917
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: -338.217244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.217244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.292965 (E_RNA)
where:
Base-Base interactions energy: -247.690
where: short stacking energy: -91.271
Base-Backbone interact. energy: 5.029
local terms energy: -95.632198
where:
bonds (distance) C4'-P energy: -15.960
bonds (distance) P-C4' energy: -22.635
flat angles C4'-P-C4' energy: -19.514
flat angles P-C4'-P energy: -13.950
tors. eta vs tors. theta energy: -23.573
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: 182
Temperature: 1.028571
Total energy: -338.837628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.837628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.846596 (E_RNA)
where:
Base-Base interactions energy: -243.949
where: short stacking energy: -98.490
Base-Backbone interact. energy: 0.990
local terms energy: -95.887290
where:
bonds (distance) C4'-P energy: -19.157
bonds (distance) P-C4' energy: -17.611
flat angles C4'-P-C4' energy: -20.166
flat angles P-C4'-P energy: -15.357
tors. eta vs tors. theta energy: -23.596
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: 182
Temperature: 1.092857
Total energy: -314.585510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.585510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.738017 (E_RNA)
where:
Base-Base interactions energy: -227.772
where: short stacking energy: -80.289
Base-Backbone interact. energy: -0.329
local terms energy: -86.636826
where:
bonds (distance) C4'-P energy: -18.469
bonds (distance) P-C4' energy: -16.208
flat angles C4'-P-C4' energy: -17.902
flat angles P-C4'-P energy: -12.849
tors. eta vs tors. theta energy: -21.209
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: 182
Temperature: 1.157143
Total energy: -317.099016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.099016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.224883 (E_RNA)
where:
Base-Base interactions energy: -224.332
where: short stacking energy: -86.153
Base-Backbone interact. energy: -0.572
local terms energy: -92.320076
where:
bonds (distance) C4'-P energy: -21.157
bonds (distance) P-C4' energy: -19.334
flat angles C4'-P-C4' energy: -20.962
flat angles P-C4'-P energy: -9.412
tors. eta vs tors. theta energy: -21.455
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: 7
=====================================
Write number: 182
Temperature: 1.221429
Total energy: -294.341755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.341755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.475723 (E_RNA)
where:
Base-Base interactions energy: -212.840
where: short stacking energy: -88.221
Base-Backbone interact. energy: -0.496
local terms energy: -81.139487
where:
bonds (distance) C4'-P energy: -6.400
bonds (distance) P-C4' energy: -18.346
flat angles C4'-P-C4' energy: -18.172
flat angles P-C4'-P energy: -16.779
tors. eta vs tors. theta energy: -21.443
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: 182
Temperature: 1.285714
Total energy: -289.512496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.512496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.610017 (E_RNA)
where:
Base-Base interactions energy: -204.442
where: short stacking energy: -77.387
Base-Backbone interact. energy: -0.643
local terms energy: -84.524685
where:
bonds (distance) C4'-P energy: -19.409
bonds (distance) P-C4' energy: -18.879
flat angles C4'-P-C4' energy: -12.088
flat angles P-C4'-P energy: -14.896
tors. eta vs tors. theta energy: -19.252
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: 8, replica: 8
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -283.430751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.430751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.464345 (E_RNA)
where:
Base-Base interactions energy: -203.595
where: short stacking energy: -73.191
Base-Backbone interact. energy: -0.219
local terms energy: -79.650812
where:
bonds (distance) C4'-P energy: -18.666
bonds (distance) P-C4' energy: -16.559
flat angles C4'-P-C4' energy: -18.075
flat angles P-C4'-P energy: -11.305
tors. eta vs tors. theta energy: -15.046
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -345.205441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.205441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.224998 (E_RNA)
where:
Base-Base interactions energy: -249.931
where: short stacking energy: -99.841
Base-Backbone interact. energy: 0.754
local terms energy: -96.047472
where:
bonds (distance) C4'-P energy: -17.059
bonds (distance) P-C4' energy: -18.231
flat angles C4'-P-C4' energy: -23.052
flat angles P-C4'-P energy: -14.862
tors. eta vs tors. theta energy: -22.844
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 183
Temperature: 0.964286
Total energy: -339.191405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.191405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.322954 (E_RNA)
where:
Base-Base interactions energy: -242.264
where: short stacking energy: -97.757
Base-Backbone interact. energy: -0.025
local terms energy: -97.033862
where:
bonds (distance) C4'-P energy: -15.608
bonds (distance) P-C4' energy: -21.805
flat angles C4'-P-C4' energy: -20.848
flat angles P-C4'-P energy: -13.966
tors. eta vs tors. theta energy: -24.807
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: 3
=====================================
Write number: 183
Temperature: 1.028571
Total energy: -337.091350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.091350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.242801 (E_RNA)
where:
Base-Base interactions energy: -249.757
where: short stacking energy: -98.194
Base-Backbone interact. energy: 5.635
local terms energy: -93.120501
where:
bonds (distance) C4'-P energy: -22.294
bonds (distance) P-C4' energy: -11.875
flat angles C4'-P-C4' energy: -18.789
flat angles P-C4'-P energy: -14.966
tors. eta vs tors. theta energy: -25.197
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: 183
Temperature: 1.092857
Total energy: -326.709654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.709654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.841886 (E_RNA)
where:
Base-Base interactions energy: -233.245
where: short stacking energy: -88.879
Base-Backbone interact. energy: -1.382
local terms energy: -92.214633
where:
bonds (distance) C4'-P energy: -18.640
bonds (distance) P-C4' energy: -21.781
flat angles C4'-P-C4' energy: -19.120
flat angles P-C4'-P energy: -11.384
tors. eta vs tors. theta energy: -21.289
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: 183
Temperature: 1.157143
Total energy: -292.113018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.113018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.441878 (E_RNA)
where:
Base-Base interactions energy: -202.948
where: short stacking energy: -75.308
Base-Backbone interact. energy: -0.085
local terms energy: -89.408146
where:
bonds (distance) C4'-P energy: -21.720
bonds (distance) P-C4' energy: -19.012
flat angles C4'-P-C4' energy: -17.255
flat angles P-C4'-P energy: -14.042
tors. eta vs tors. theta energy: -17.380
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: 6, replica: 7
=====================================
Write number: 183
Temperature: 1.221429
Total energy: -301.642959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.642959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.910037 (E_RNA)
where:
Base-Base interactions energy: -223.903
where: short stacking energy: -88.737
Base-Backbone interact. energy: -1.557
local terms energy: -76.450476
where:
bonds (distance) C4'-P energy: -8.504
bonds (distance) P-C4' energy: -18.444
flat angles C4'-P-C4' energy: -14.818
flat angles P-C4'-P energy: -13.128
tors. eta vs tors. theta energy: -21.556
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 183
Temperature: 1.285714
Total energy: -299.451989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.451989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.790978 (E_RNA)
where:
Base-Base interactions energy: -221.267
where: short stacking energy: -86.433
Base-Backbone interact. energy: -1.739
local terms energy: -76.784959
where:
bonds (distance) C4'-P energy: -14.694
bonds (distance) P-C4' energy: -13.149
flat angles C4'-P-C4' energy: -16.402
flat angles P-C4'-P energy: -9.268
tors. eta vs tors. theta energy: -23.271
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -285.687826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.687826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.788554 (E_RNA)
where:
Base-Base interactions energy: -202.694
where: short stacking energy: -79.068
Base-Backbone interact. energy: -0.818
local terms energy: -82.276006
where:
bonds (distance) C4'-P energy: -13.635
bonds (distance) P-C4' energy: -15.828
flat angles C4'-P-C4' energy: -18.908
flat angles P-C4'-P energy: -14.338
tors. eta vs tors. theta energy: -19.567
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: 1, replica: 1
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -348.856678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.856678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.859655 (E_RNA)
where:
Base-Base interactions energy: -254.496
where: short stacking energy: -100.801
Base-Backbone interact. energy: 0.838
local terms energy: -95.202161
where:
bonds (distance) C4'-P energy: -21.375
bonds (distance) P-C4' energy: -20.588
flat angles C4'-P-C4' energy: -21.368
flat angles P-C4'-P energy: -10.240
tors. eta vs tors. theta energy: -21.632
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 184
Temperature: 0.964286
Total energy: -348.486605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.486605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.601390 (E_RNA)
where:
Base-Base interactions energy: -247.148
where: short stacking energy: -102.652
Base-Backbone interact. energy: -0.257
local terms energy: -101.196265
where:
bonds (distance) C4'-P energy: -20.875
bonds (distance) P-C4' energy: -21.524
flat angles C4'-P-C4' energy: -20.398
flat angles P-C4'-P energy: -12.371
tors. eta vs tors. theta energy: -26.028
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: 3
=====================================
Write number: 184
Temperature: 1.028571
Total energy: -329.360515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.360515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.513868 (E_RNA)
where:
Base-Base interactions energy: -240.484
where: short stacking energy: -100.060
Base-Backbone interact. energy: 5.437
local terms energy: -94.465988
where:
bonds (distance) C4'-P energy: -17.385
bonds (distance) P-C4' energy: -13.900
flat angles C4'-P-C4' energy: -20.248
flat angles P-C4'-P energy: -14.983
tors. eta vs tors. theta energy: -27.951
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: 184
Temperature: 1.092857
Total energy: -335.086964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.086964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.202388 (E_RNA)
where:
Base-Base interactions energy: -233.534
where: short stacking energy: -90.581
Base-Backbone interact. energy: -0.562
local terms energy: -101.106034
where:
bonds (distance) C4'-P energy: -20.569
bonds (distance) P-C4' energy: -21.015
flat angles C4'-P-C4' energy: -21.558
flat angles P-C4'-P energy: -16.563
tors. eta vs tors. theta energy: -21.401
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: 184
Temperature: 1.157143
Total energy: -311.540523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.540523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.552415 (E_RNA)
where:
Base-Base interactions energy: -229.427
where: short stacking energy: -84.998
Base-Backbone interact. energy: -0.145
local terms energy: -81.980546
where:
bonds (distance) C4'-P energy: -14.272
bonds (distance) P-C4' energy: -14.257
flat angles C4'-P-C4' energy: -20.554
flat angles P-C4'-P energy: -12.067
tors. eta vs tors. theta energy: -20.830
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: 2
=====================================
Write number: 184
Temperature: 1.221429
Total energy: -306.501041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.501041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.788819 (E_RNA)
where:
Base-Base interactions energy: -213.664
where: short stacking energy: -80.836
Base-Backbone interact. energy: -1.420
local terms energy: -91.704400
where:
bonds (distance) C4'-P energy: -20.369
bonds (distance) P-C4' energy: -19.287
flat angles C4'-P-C4' energy: -16.414
flat angles P-C4'-P energy: -13.877
tors. eta vs tors. theta energy: -21.757
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: 6
=====================================
Write number: 184
Temperature: 1.285714
Total energy: -300.335241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.335241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.518889 (E_RNA)
where:
Base-Base interactions energy: -224.130
where: short stacking energy: -83.532
Base-Backbone interact. energy: 2.850
local terms energy: -79.238988
where:
bonds (distance) C4'-P energy: -17.564
bonds (distance) P-C4' energy: -14.020
flat angles C4'-P-C4' energy: -14.964
flat angles P-C4'-P energy: -11.981
tors. eta vs tors. theta energy: -20.710
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -285.332419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.332419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.358961 (E_RNA)
where:
Base-Base interactions energy: -206.781
where: short stacking energy: -75.357
Base-Backbone interact. energy: -0.684
local terms energy: -77.892999
where:
bonds (distance) C4'-P energy: -14.186
bonds (distance) P-C4' energy: -15.364
flat angles C4'-P-C4' energy: -20.423
flat angles P-C4'-P energy: -13.367
tors. eta vs tors. theta energy: -14.554
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: 1, replica: 1
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -349.973773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.973773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.997350 (E_RNA)
where:
Base-Base interactions energy: -247.276
where: short stacking energy: -96.956
Base-Backbone interact. energy: 0.065
local terms energy: -102.785678
where:
bonds (distance) C4'-P energy: -20.510
bonds (distance) P-C4' energy: -22.385
flat angles C4'-P-C4' energy: -20.747
flat angles P-C4'-P energy: -15.496
tors. eta vs tors. theta energy: -23.648
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 185
Temperature: 0.964286
Total energy: -338.263980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.263980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.516108 (E_RNA)
where:
Base-Base interactions energy: -243.809
where: short stacking energy: -93.429
Base-Backbone interact. energy: -0.491
local terms energy: -94.216663
where:
bonds (distance) C4'-P energy: -12.045
bonds (distance) P-C4' energy: -20.224
flat angles C4'-P-C4' energy: -19.433
flat angles P-C4'-P energy: -18.198
tors. eta vs tors. theta energy: -24.318
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 185
Temperature: 1.028571
Total energy: -344.393714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.393714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.465659 (E_RNA)
where:
Base-Base interactions energy: -251.477
where: short stacking energy: -106.809
Base-Backbone interact. energy: 4.540
local terms energy: -97.528974
where:
bonds (distance) C4'-P energy: -19.634
bonds (distance) P-C4' energy: -18.935
flat angles C4'-P-C4' energy: -17.793
flat angles P-C4'-P energy: -13.041
tors. eta vs tors. theta energy: -28.125
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 185
Temperature: 1.092857
Total energy: -323.976579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.976579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.047103 (E_RNA)
where:
Base-Base interactions energy: -233.833
where: short stacking energy: -93.380
Base-Backbone interact. energy: -0.178
local terms energy: -90.036130
where:
bonds (distance) C4'-P energy: -14.470
bonds (distance) P-C4' energy: -21.098
flat angles C4'-P-C4' energy: -20.874
flat angles P-C4'-P energy: -14.027
tors. eta vs tors. theta energy: -19.567
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: 185
Temperature: 1.157143
Total energy: -302.365523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.365523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.406248 (E_RNA)
where:
Base-Base interactions energy: -216.676
where: short stacking energy: -86.470
Base-Backbone interact. energy: -0.863
local terms energy: -84.867141
where:
bonds (distance) C4'-P energy: -19.533
bonds (distance) P-C4' energy: -21.556
flat angles C4'-P-C4' energy: -17.594
flat angles P-C4'-P energy: -3.520
tors. eta vs tors. theta energy: -22.665
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 185
Temperature: 1.221429
Total energy: -303.334146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.334146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.443405 (E_RNA)
where:
Base-Base interactions energy: -217.109
where: short stacking energy: -81.367
Base-Backbone interact. energy: -0.854
local terms energy: -85.480820
where:
bonds (distance) C4'-P energy: -16.818
bonds (distance) P-C4' energy: -21.044
flat angles C4'-P-C4' energy: -18.260
flat angles P-C4'-P energy: -11.438
tors. eta vs tors. theta energy: -17.920
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 185
Temperature: 1.285714
Total energy: -297.742915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.742915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.827143 (E_RNA)
where:
Base-Base interactions energy: -213.239
where: short stacking energy: -78.173
Base-Backbone interact. energy: -0.725
local terms energy: -83.862845
where:
bonds (distance) C4'-P energy: -14.042
bonds (distance) P-C4' energy: -20.696
flat angles C4'-P-C4' energy: -18.844
flat angles P-C4'-P energy: -10.115
tors. eta vs tors. theta energy: -20.166
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -282.209123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.209123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.278807 (E_RNA)
where:
Base-Base interactions energy: -207.498
where: short stacking energy: -63.598
Base-Backbone interact. energy: -0.152
local terms energy: -74.629211
where:
bonds (distance) C4'-P energy: -8.517
bonds (distance) P-C4' energy: -21.581
flat angles C4'-P-C4' energy: -17.400
flat angles P-C4'-P energy: -13.729
tors. eta vs tors. theta energy: -13.403
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: 1, replica: 1
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -345.329869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.329869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.341341 (E_RNA)
where:
Base-Base interactions energy: -259.825
where: short stacking energy: -98.273
Base-Backbone interact. energy: -0.062
local terms energy: -85.454686
where:
bonds (distance) C4'-P energy: -17.845
bonds (distance) P-C4' energy: -13.995
flat angles C4'-P-C4' energy: -20.304
flat angles P-C4'-P energy: -10.695
tors. eta vs tors. theta energy: -22.615
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: 4
=====================================
Write number: 186
Temperature: 0.964286
Total energy: -344.843509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.843509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.928581 (E_RNA)
where:
Base-Base interactions energy: -251.515
where: short stacking energy: -104.426
Base-Backbone interact. energy: -1.241
local terms energy: -92.173515
where:
bonds (distance) C4'-P energy: -15.374
bonds (distance) P-C4' energy: -18.562
flat angles C4'-P-C4' energy: -23.202
flat angles P-C4'-P energy: -9.355
tors. eta vs tors. theta energy: -25.680
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 186
Temperature: 1.028571
Total energy: -335.430397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.430397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.565388 (E_RNA)
where:
Base-Base interactions energy: -247.749
where: short stacking energy: -99.424
Base-Backbone interact. energy: 6.231
local terms energy: -94.047212
where:
bonds (distance) C4'-P energy: -17.260
bonds (distance) P-C4' energy: -19.244
flat angles C4'-P-C4' energy: -20.415
flat angles P-C4'-P energy: -8.707
tors. eta vs tors. theta energy: -28.421
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 186
Temperature: 1.092857
Total energy: -326.765167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.765167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.792215 (E_RNA)
where:
Base-Base interactions energy: -239.106
where: short stacking energy: -95.264
Base-Backbone interact. energy: 0.547
local terms energy: -88.233170
where:
bonds (distance) C4'-P energy: -15.842
bonds (distance) P-C4' energy: -18.666
flat angles C4'-P-C4' energy: -20.506
flat angles P-C4'-P energy: -9.545
tors. eta vs tors. theta energy: -23.673
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 186
Temperature: 1.157143
Total energy: -303.921266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.921266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.054866 (E_RNA)
where:
Base-Base interactions energy: -217.431
where: short stacking energy: -80.648
Base-Backbone interact. energy: -1.054
local terms energy: -85.569987
where:
bonds (distance) C4'-P energy: -17.729
bonds (distance) P-C4' energy: -14.350
flat angles C4'-P-C4' energy: -16.310
flat angles P-C4'-P energy: -12.369
tors. eta vs tors. theta energy: -24.813
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: 186
Temperature: 1.221429
Total energy: -302.974060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.974060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.070004 (E_RNA)
where:
Base-Base interactions energy: -219.312
where: short stacking energy: -89.683
Base-Backbone interact. energy: -0.559
local terms energy: -83.199205
where:
bonds (distance) C4'-P energy: -15.460
bonds (distance) P-C4' energy: -15.147
flat angles C4'-P-C4' energy: -17.996
flat angles P-C4'-P energy: -14.048
tors. eta vs tors. theta energy: -20.549
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: 8
=====================================
Write number: 186
Temperature: 1.285714
Total energy: -300.670458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.670458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.704738 (E_RNA)
where:
Base-Base interactions energy: -211.172
where: short stacking energy: -79.954
Base-Backbone interact. energy: -0.127
local terms energy: -89.405642
where:
bonds (distance) C4'-P energy: -16.512
bonds (distance) P-C4' energy: -17.265
flat angles C4'-P-C4' energy: -19.999
flat angles P-C4'-P energy: -14.273
tors. eta vs tors. theta energy: -21.357
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -294.812530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.812530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.196096 (E_RNA)
where:
Base-Base interactions energy: -212.723
where: short stacking energy: -89.331
Base-Backbone interact. energy: -0.667
local terms energy: -81.805406
where:
bonds (distance) C4'-P energy: -10.786
bonds (distance) P-C4' energy: -16.319
flat angles C4'-P-C4' energy: -19.389
flat angles P-C4'-P energy: -11.879
tors. eta vs tors. theta energy: -23.431
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: 1
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -355.768174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.768174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.992858 (E_RNA)
where:
Base-Base interactions energy: -253.602
where: short stacking energy: -108.189
Base-Backbone interact. energy: -0.269
local terms energy: -102.121370
where:
bonds (distance) C4'-P energy: -20.962
bonds (distance) P-C4' energy: -18.294
flat angles C4'-P-C4' energy: -18.412
flat angles P-C4'-P energy: -17.038
tors. eta vs tors. theta energy: -27.416
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 187
Temperature: 0.964286
Total energy: -327.845105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.845105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.992445 (E_RNA)
where:
Base-Base interactions energy: -240.928
where: short stacking energy: -97.597
Base-Backbone interact. energy: -0.608
local terms energy: -86.456427
where:
bonds (distance) C4'-P energy: -18.701
bonds (distance) P-C4' energy: -18.102
flat angles C4'-P-C4' energy: -15.391
flat angles P-C4'-P energy: -13.600
tors. eta vs tors. theta energy: -20.662
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: 3
=====================================
Write number: 187
Temperature: 1.028571
Total energy: -332.118203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.118203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.376248 (E_RNA)
where:
Base-Base interactions energy: -247.965
where: short stacking energy: -104.392
Base-Backbone interact. energy: 6.130
local terms energy: -90.541536
where:
bonds (distance) C4'-P energy: -13.039
bonds (distance) P-C4' energy: -14.775
flat angles C4'-P-C4' energy: -22.363
flat angles P-C4'-P energy: -14.878
tors. eta vs tors. theta energy: -25.487
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 187
Temperature: 1.092857
Total energy: -314.306939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.306939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.321337 (E_RNA)
where:
Base-Base interactions energy: -229.213
where: short stacking energy: -90.792
Base-Backbone interact. energy: 0.251
local terms energy: -85.359673
where:
bonds (distance) C4'-P energy: -10.828
bonds (distance) P-C4' energy: -20.875
flat angles C4'-P-C4' energy: -21.742
flat angles P-C4'-P energy: -11.839
tors. eta vs tors. theta energy: -20.076
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 187
Temperature: 1.157143
Total energy: -323.467580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.467580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.765968 (E_RNA)
where:
Base-Base interactions energy: -230.289
where: short stacking energy: -89.331
Base-Backbone interact. energy: -0.761
local terms energy: -92.715898
where:
bonds (distance) C4'-P energy: -20.772
bonds (distance) P-C4' energy: -16.831
flat angles C4'-P-C4' energy: -19.743
flat angles P-C4'-P energy: -16.007
tors. eta vs tors. theta energy: -19.363
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: 8
=====================================
Write number: 187
Temperature: 1.221429
Total energy: -312.630374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.630374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.845923 (E_RNA)
where:
Base-Base interactions energy: -226.603
where: short stacking energy: -84.990
Base-Backbone interact. energy: -0.185
local terms energy: -86.057486
where:
bonds (distance) C4'-P energy: -12.950
bonds (distance) P-C4' energy: -20.567
flat angles C4'-P-C4' energy: -19.859
flat angles P-C4'-P energy: -12.614
tors. eta vs tors. theta energy: -20.068
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: 5
=====================================
Write number: 187
Temperature: 1.285714
Total energy: -288.288966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.288966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.396771 (E_RNA)
where:
Base-Base interactions energy: -204.742
where: short stacking energy: -73.787
Base-Backbone interact. energy: -0.228
local terms energy: -83.427171
where:
bonds (distance) C4'-P energy: -19.810
bonds (distance) P-C4' energy: -14.278
flat angles C4'-P-C4' energy: -16.187
flat angles P-C4'-P energy: -13.692
tors. eta vs tors. theta energy: -19.460
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: 2
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -286.174554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.174554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.319166 (E_RNA)
where:
Base-Base interactions energy: -202.768
where: short stacking energy: -77.503
Base-Backbone interact. energy: -0.772
local terms energy: -82.779198
where:
bonds (distance) C4'-P energy: -15.398
bonds (distance) P-C4' energy: -16.390
flat angles C4'-P-C4' energy: -19.074
flat angles P-C4'-P energy: -10.896
tors. eta vs tors. theta energy: -21.021
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: 188
Temperature: 0.900000
Total energy: -354.279819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.279819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.294184 (E_RNA)
where:
Base-Base interactions energy: -257.045
where: short stacking energy: -105.439
Base-Backbone interact. energy: -0.363
local terms energy: -96.886227
where:
bonds (distance) C4'-P energy: -17.638
bonds (distance) P-C4' energy: -19.940
flat angles C4'-P-C4' energy: -21.322
flat angles P-C4'-P energy: -12.591
tors. eta vs tors. theta energy: -25.395
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 188
Temperature: 0.964286
Total energy: -334.725359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.725359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.842729 (E_RNA)
where:
Base-Base interactions energy: -244.527
where: short stacking energy: -94.403
Base-Backbone interact. energy: -0.537
local terms energy: -89.778152
where:
bonds (distance) C4'-P energy: -20.287
bonds (distance) P-C4' energy: -17.007
flat angles C4'-P-C4' energy: -19.909
flat angles P-C4'-P energy: -13.158
tors. eta vs tors. theta energy: -19.417
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: 188
Temperature: 1.028571
Total energy: -331.443456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.443456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.557925 (E_RNA)
where:
Base-Base interactions energy: -241.576
where: short stacking energy: -94.951
Base-Backbone interact. energy: 5.017
local terms energy: -94.999049
where:
bonds (distance) C4'-P energy: -16.560
bonds (distance) P-C4' energy: -15.443
flat angles C4'-P-C4' energy: -19.707
flat angles P-C4'-P energy: -17.411
tors. eta vs tors. theta energy: -25.878
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 188
Temperature: 1.092857
Total energy: -335.247315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.247315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.538705 (E_RNA)
where:
Base-Base interactions energy: -246.933
where: short stacking energy: -99.107
Base-Backbone interact. energy: -0.182
local terms energy: -88.424153
where:
bonds (distance) C4'-P energy: -14.937
bonds (distance) P-C4' energy: -17.067
flat angles C4'-P-C4' energy: -20.823
flat angles P-C4'-P energy: -10.961
tors. eta vs tors. theta energy: -24.637
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 188
Temperature: 1.157143
Total energy: -315.597032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.597032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.692357 (E_RNA)
where:
Base-Base interactions energy: -222.485
where: short stacking energy: -88.823
Base-Backbone interact. energy: -0.310
local terms energy: -92.897130
where:
bonds (distance) C4'-P energy: -16.782
bonds (distance) P-C4' energy: -22.225
flat angles C4'-P-C4' energy: -18.632
flat angles P-C4'-P energy: -12.392
tors. eta vs tors. theta energy: -22.866
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: 7
=====================================
Write number: 188
Temperature: 1.221429
Total energy: -289.267464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.267464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.269154 (E_RNA)
where:
Base-Base interactions energy: -212.375
where: short stacking energy: -72.810
Base-Backbone interact. energy: -0.277
local terms energy: -76.617011
where:
bonds (distance) C4'-P energy: -10.666
bonds (distance) P-C4' energy: -19.947
flat angles C4'-P-C4' energy: -16.741
flat angles P-C4'-P energy: -12.058
tors. eta vs tors. theta energy: -17.204
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 188
Temperature: 1.285714
Total energy: -286.147541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.147541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.180013 (E_RNA)
where:
Base-Base interactions energy: -208.818
where: short stacking energy: -75.566
Base-Backbone interact. energy: -0.691
local terms energy: -76.670407
where:
bonds (distance) C4'-P energy: -13.810
bonds (distance) P-C4' energy: -12.992
flat angles C4'-P-C4' energy: -17.584
flat angles P-C4'-P energy: -14.023
tors. eta vs tors. theta energy: -18.262
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -292.030387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.030387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.187720 (E_RNA)
where:
Base-Base interactions energy: -207.882
where: short stacking energy: -86.273
Base-Backbone interact. energy: -0.287
local terms energy: -84.018223
where:
bonds (distance) C4'-P energy: -19.694
bonds (distance) P-C4' energy: -17.073
flat angles C4'-P-C4' energy: -17.293
flat angles P-C4'-P energy: -9.205
tors. eta vs tors. theta energy: -20.754
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -353.959843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.959843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.969708 (E_RNA)
where:
Base-Base interactions energy: -259.020
where: short stacking energy: -101.867
Base-Backbone interact. energy: -0.224
local terms energy: -94.726604
where:
bonds (distance) C4'-P energy: -22.552
bonds (distance) P-C4' energy: -15.134
flat angles C4'-P-C4' energy: -21.132
flat angles P-C4'-P energy: -13.545
tors. eta vs tors. theta energy: -22.365
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: 3
=====================================
Write number: 189
Temperature: 0.964286
Total energy: -332.184653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.184653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.243870 (E_RNA)
where:
Base-Base interactions energy: -244.084
where: short stacking energy: -91.046
Base-Backbone interact. energy: 5.520
local terms energy: -93.679493
where:
bonds (distance) C4'-P energy: -14.801
bonds (distance) P-C4' energy: -19.217
flat angles C4'-P-C4' energy: -22.971
flat angles P-C4'-P energy: -12.410
tors. eta vs tors. theta energy: -24.280
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: 4
=====================================
Write number: 189
Temperature: 1.028571
Total energy: -327.008116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.008116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.161578 (E_RNA)
where:
Base-Base interactions energy: -229.234
where: short stacking energy: -77.797
Base-Backbone interact. energy: -0.413
local terms energy: -97.514325
where:
bonds (distance) C4'-P energy: -20.970
bonds (distance) P-C4' energy: -20.692
flat angles C4'-P-C4' energy: -18.053
flat angles P-C4'-P energy: -15.834
tors. eta vs tors. theta energy: -21.965
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: 8
=====================================
Write number: 189
Temperature: 1.092857
Total energy: -316.822710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.822710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.974312 (E_RNA)
where:
Base-Base interactions energy: -223.678
where: short stacking energy: -89.031
Base-Backbone interact. energy: -0.684
local terms energy: -92.612015
where:
bonds (distance) C4'-P energy: -16.893
bonds (distance) P-C4' energy: -17.778
flat angles C4'-P-C4' energy: -21.012
flat angles P-C4'-P energy: -15.611
tors. eta vs tors. theta energy: -21.318
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 189
Temperature: 1.157143
Total energy: -306.202852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.202852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.561853 (E_RNA)
where:
Base-Base interactions energy: -222.550
where: short stacking energy: -92.696
Base-Backbone interact. energy: 2.753
local terms energy: -86.765037
where:
bonds (distance) C4'-P energy: -17.955
bonds (distance) P-C4' energy: -18.790
flat angles C4'-P-C4' energy: -14.800
flat angles P-C4'-P energy: -14.781
tors. eta vs tors. theta energy: -20.438
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 189
Temperature: 1.221429
Total energy: -295.771808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.771808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.828659 (E_RNA)
where:
Base-Base interactions energy: -203.617
where: short stacking energy: -75.959
Base-Backbone interact. energy: -0.541
local terms energy: -91.670623
where:
bonds (distance) C4'-P energy: -15.647
bonds (distance) P-C4' energy: -22.091
flat angles C4'-P-C4' energy: -18.447
flat angles P-C4'-P energy: -14.409
tors. eta vs tors. theta energy: -21.077
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 189
Temperature: 1.285714
Total energy: -283.656533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.656533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.662901 (E_RNA)
where:
Base-Base interactions energy: -206.681
where: short stacking energy: -80.462
Base-Backbone interact. energy: 0.821
local terms energy: -77.802360
where:
bonds (distance) C4'-P energy: -18.850
bonds (distance) P-C4' energy: -21.870
flat angles C4'-P-C4' energy: -12.679
flat angles P-C4'-P energy: -5.071
tors. eta vs tors. theta energy: -19.331
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -291.662522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.662522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.421645 (E_RNA)
where:
Base-Base interactions energy: -212.011
where: short stacking energy: -81.401
Base-Backbone interact. energy: -0.987
local terms energy: -79.423762
where:
bonds (distance) C4'-P energy: -11.034
bonds (distance) P-C4' energy: -12.678
flat angles C4'-P-C4' energy: -17.832
flat angles P-C4'-P energy: -11.850
tors. eta vs tors. theta energy: -26.030
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: 1, replica: 3
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -342.839139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.839139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.839139 (E_RNA)
where:
Base-Base interactions energy: -245.338
where: short stacking energy: -88.030
Base-Backbone interact. energy: 4.507
local terms energy: -102.008256
where:
bonds (distance) C4'-P energy: -21.017
bonds (distance) P-C4' energy: -22.473
flat angles C4'-P-C4' energy: -19.697
flat angles P-C4'-P energy: -13.891
tors. eta vs tors. theta energy: -24.931
Dist. restrs. and SS energy: 0.000 (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: 190
Temperature: 0.964286
Total energy: -352.103951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.103951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.145976 (E_RNA)
where:
Base-Base interactions energy: -254.796
where: short stacking energy: -98.697
Base-Backbone interact. energy: 0.007
local terms energy: -97.356396
where:
bonds (distance) C4'-P energy: -16.927
bonds (distance) P-C4' energy: -20.916
flat angles C4'-P-C4' energy: -20.601
flat angles P-C4'-P energy: -14.862
tors. eta vs tors. theta energy: -24.051
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 190
Temperature: 1.028571
Total energy: -335.349544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.349544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.565803 (E_RNA)
where:
Base-Base interactions energy: -241.154
where: short stacking energy: -99.536
Base-Backbone interact. energy: -0.090
local terms energy: -94.321334
where:
bonds (distance) C4'-P energy: -15.716
bonds (distance) P-C4' energy: -17.393
flat angles C4'-P-C4' energy: -21.445
flat angles P-C4'-P energy: -14.397
tors. eta vs tors. theta energy: -25.369
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 190
Temperature: 1.092857
Total energy: -321.764945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.764945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.946339 (E_RNA)
where:
Base-Base interactions energy: -225.550
where: short stacking energy: -91.676
Base-Backbone interact. energy: -1.554
local terms energy: -94.842398
where:
bonds (distance) C4'-P energy: -19.735
bonds (distance) P-C4' energy: -21.830
flat angles C4'-P-C4' energy: -17.827
flat angles P-C4'-P energy: -11.977
tors. eta vs tors. theta energy: -23.474
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 190
Temperature: 1.157143
Total energy: -313.382306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.382306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.628769 (E_RNA)
where:
Base-Base interactions energy: -225.467
where: short stacking energy: -88.400
Base-Backbone interact. energy: 0.410
local terms energy: -88.571943
where:
bonds (distance) C4'-P energy: -14.427
bonds (distance) P-C4' energy: -20.521
flat angles C4'-P-C4' energy: -20.199
flat angles P-C4'-P energy: -13.648
tors. eta vs tors. theta energy: -19.777
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: 7
=====================================
Write number: 190
Temperature: 1.221429
Total energy: -300.129104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.129104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.393531 (E_RNA)
where:
Base-Base interactions energy: -221.138
where: short stacking energy: -85.346
Base-Backbone interact. energy: -0.353
local terms energy: -78.902646
where:
bonds (distance) C4'-P energy: -18.536
bonds (distance) P-C4' energy: -14.103
flat angles C4'-P-C4' energy: -19.779
flat angles P-C4'-P energy: -6.147
tors. eta vs tors. theta energy: -20.339
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 190
Temperature: 1.285714
Total energy: -309.989573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.989573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.471946 (E_RNA)
where:
Base-Base interactions energy: -227.197
where: short stacking energy: -84.016
Base-Backbone interact. energy: 2.606
local terms energy: -85.880646
where:
bonds (distance) C4'-P energy: -17.206
bonds (distance) P-C4' energy: -13.919
flat angles C4'-P-C4' energy: -23.095
flat angles P-C4'-P energy: -8.132
tors. eta vs tors. theta energy: -23.530
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: 2
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -284.359433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.359433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.454491 (E_RNA)
where:
Base-Base interactions energy: -210.613
where: short stacking energy: -86.480
Base-Backbone interact. energy: -0.927
local terms energy: -72.914933
where:
bonds (distance) C4'-P energy: -14.727
bonds (distance) P-C4' energy: -14.327
flat angles C4'-P-C4' energy: -14.053
flat angles P-C4'-P energy: -12.832
tors. eta vs tors. theta energy: -16.976
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: 3
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -332.189440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.189440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.259566 (E_RNA)
where:
Base-Base interactions energy: -245.200
where: short stacking energy: -94.384
Base-Backbone interact. energy: 5.029
local terms energy: -92.087879
where:
bonds (distance) C4'-P energy: -21.956
bonds (distance) P-C4' energy: -17.550
flat angles C4'-P-C4' energy: -19.272
flat angles P-C4'-P energy: -12.461
tors. eta vs tors. theta energy: -20.849
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 191
Temperature: 0.964286
Total energy: -337.323401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.323401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.523391 (E_RNA)
where:
Base-Base interactions energy: -240.793
where: short stacking energy: -92.132
Base-Backbone interact. energy: -0.514
local terms energy: -96.216475
where:
bonds (distance) C4'-P energy: -19.463
bonds (distance) P-C4' energy: -20.246
flat angles C4'-P-C4' energy: -20.393
flat angles P-C4'-P energy: -10.578
tors. eta vs tors. theta energy: -25.536
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 191
Temperature: 1.028571
Total energy: -340.601724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.601724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.669304 (E_RNA)
where:
Base-Base interactions energy: -246.709
where: short stacking energy: -99.995
Base-Backbone interact. energy: 0.548
local terms energy: -94.508291
where:
bonds (distance) C4'-P energy: -16.471
bonds (distance) P-C4' energy: -18.598
flat angles C4'-P-C4' energy: -20.596
flat angles P-C4'-P energy: -14.626
tors. eta vs tors. theta energy: -24.217
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 191
Temperature: 1.092857
Total energy: -327.086070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.086070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.157782 (E_RNA)
where:
Base-Base interactions energy: -236.813
where: short stacking energy: -97.497
Base-Backbone interact. energy: -0.435
local terms energy: -89.909250
where:
bonds (distance) C4'-P energy: -16.998
bonds (distance) P-C4' energy: -16.518
flat angles C4'-P-C4' energy: -20.338
flat angles P-C4'-P energy: -14.570
tors. eta vs tors. theta energy: -21.484
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 191
Temperature: 1.157143
Total energy: -317.776212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.776212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.982146 (E_RNA)
where:
Base-Base interactions energy: -232.610
where: short stacking energy: -95.935
Base-Backbone interact. energy: 0.311
local terms energy: -85.683604
where:
bonds (distance) C4'-P energy: -17.476
bonds (distance) P-C4' energy: -13.274
flat angles C4'-P-C4' energy: -18.399
flat angles P-C4'-P energy: -13.867
tors. eta vs tors. theta energy: -22.668
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 191
Temperature: 1.221429
Total energy: -298.613293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.613293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.680584 (E_RNA)
where:
Base-Base interactions energy: -227.771
where: short stacking energy: -86.222
Base-Backbone interact. energy: 0.640
local terms energy: -71.549245
where:
bonds (distance) C4'-P energy: -13.186
bonds (distance) P-C4' energy: -13.432
flat angles C4'-P-C4' energy: -16.288
flat angles P-C4'-P energy: -7.570
tors. eta vs tors. theta energy: -21.072
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 191
Temperature: 1.285714
Total energy: -295.614650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.614650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.793841 (E_RNA)
where:
Base-Base interactions energy: -216.616
where: short stacking energy: -81.214
Base-Backbone interact. energy: -0.395
local terms energy: -78.783021
where:
bonds (distance) C4'-P energy: -10.704
bonds (distance) P-C4' energy: -19.281
flat angles C4'-P-C4' energy: -17.984
flat angles P-C4'-P energy: -9.243
tors. eta vs tors. theta energy: -21.571
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: 2
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -284.494069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.494069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.610196 (E_RNA)
where:
Base-Base interactions energy: -200.922
where: short stacking energy: -74.097
Base-Backbone interact. energy: -0.704
local terms energy: -82.984105
where:
bonds (distance) C4'-P energy: -17.028
bonds (distance) P-C4' energy: -17.962
flat angles C4'-P-C4' energy: -16.736
flat angles P-C4'-P energy: -11.001
tors. eta vs tors. theta energy: -20.257
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: 1, replica: 8
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -342.204005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.204005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.226345 (E_RNA)
where:
Base-Base interactions energy: -250.123
where: short stacking energy: -99.870
Base-Backbone interact. energy: 0.683
local terms energy: -92.786971
where:
bonds (distance) C4'-P energy: -16.665
bonds (distance) P-C4' energy: -17.368
flat angles C4'-P-C4' energy: -19.609
flat angles P-C4'-P energy: -14.195
tors. eta vs tors. theta energy: -24.950
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 192
Temperature: 0.964286
Total energy: -324.055582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.055582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.174332 (E_RNA)
where:
Base-Base interactions energy: -236.733
where: short stacking energy: -90.292
Base-Backbone interact. energy: 5.533
local terms energy: -92.974632
where:
bonds (distance) C4'-P energy: -17.253
bonds (distance) P-C4' energy: -23.547
flat angles C4'-P-C4' energy: -16.726
flat angles P-C4'-P energy: -11.235
tors. eta vs tors. theta energy: -24.212
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: 1
=====================================
Write number: 192
Temperature: 1.028571
Total energy: -336.897105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.897105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.993439 (E_RNA)
where:
Base-Base interactions energy: -247.310
where: short stacking energy: -96.459
Base-Backbone interact. energy: 0.816
local terms energy: -90.499716
where:
bonds (distance) C4'-P energy: -17.915
bonds (distance) P-C4' energy: -21.522
flat angles C4'-P-C4' energy: -19.640
flat angles P-C4'-P energy: -8.225
tors. eta vs tors. theta energy: -23.197
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: 192
Temperature: 1.092857
Total energy: -314.034210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.034210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.038646 (E_RNA)
where:
Base-Base interactions energy: -228.201
where: short stacking energy: -83.630
Base-Backbone interact. energy: -1.270
local terms energy: -84.567592
where:
bonds (distance) C4'-P energy: -14.115
bonds (distance) P-C4' energy: -19.673
flat angles C4'-P-C4' energy: -17.642
flat angles P-C4'-P energy: -13.623
tors. eta vs tors. theta energy: -19.515
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: 192
Temperature: 1.157143
Total energy: -307.714203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.714203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.994670 (E_RNA)
where:
Base-Base interactions energy: -216.327
where: short stacking energy: -76.456
Base-Backbone interact. energy: -0.813
local terms energy: -90.854410
where:
bonds (distance) C4'-P energy: -14.826
bonds (distance) P-C4' energy: -18.804
flat angles C4'-P-C4' energy: -17.801
flat angles P-C4'-P energy: -15.121
tors. eta vs tors. theta energy: -24.303
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 192
Temperature: 1.221429
Total energy: -314.262175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.262175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.379597 (E_RNA)
where:
Base-Base interactions energy: -226.425
where: short stacking energy: -91.473
Base-Backbone interact. energy: -0.585
local terms energy: -87.369969
where:
bonds (distance) C4'-P energy: -18.671
bonds (distance) P-C4' energy: -20.428
flat angles C4'-P-C4' energy: -16.560
flat angles P-C4'-P energy: -12.962
tors. eta vs tors. theta energy: -18.749
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 192
Temperature: 1.285714
Total energy: -291.583619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.583619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.745367 (E_RNA)
where:
Base-Base interactions energy: -211.571
where: short stacking energy: -92.904
Base-Backbone interact. energy: -0.312
local terms energy: -79.862124
where:
bonds (distance) C4'-P energy: -16.271
bonds (distance) P-C4' energy: -18.024
flat angles C4'-P-C4' energy: -20.728
flat angles P-C4'-P energy: -3.213
tors. eta vs tors. theta energy: -21.625
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: 192
Temperature: 1.350000
Total energy: -283.565705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.565705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.646965 (E_RNA)
where:
Base-Base interactions energy: -201.770
where: short stacking energy: -75.056
Base-Backbone interact. energy: -0.881
local terms energy: -80.996401
where:
bonds (distance) C4'-P energy: -16.586
bonds (distance) P-C4' energy: -17.493
flat angles C4'-P-C4' energy: -11.637
flat angles P-C4'-P energy: -13.568
tors. eta vs tors. theta energy: -21.712
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -346.850685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.850685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.873814 (E_RNA)
where:
Base-Base interactions energy: -247.115
where: short stacking energy: -96.519
Base-Backbone interact. energy: -0.260
local terms energy: -99.498777
where:
bonds (distance) C4'-P energy: -17.734
bonds (distance) P-C4' energy: -19.614
flat angles C4'-P-C4' energy: -24.215
flat angles P-C4'-P energy: -12.681
tors. eta vs tors. theta energy: -25.255
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: 193
Temperature: 0.964286
Total energy: -345.453833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.453833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.498208 (E_RNA)
where:
Base-Base interactions energy: -246.070
where: short stacking energy: -101.046
Base-Backbone interact. energy: -0.016
local terms energy: -99.411734
where:
bonds (distance) C4'-P energy: -21.176
bonds (distance) P-C4' energy: -20.883
flat angles C4'-P-C4' energy: -19.968
flat angles P-C4'-P energy: -15.167
tors. eta vs tors. theta energy: -22.218
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 193
Temperature: 1.028571
Total energy: -334.103317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.103317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.139280 (E_RNA)
where:
Base-Base interactions energy: -246.064
where: short stacking energy: -95.597
Base-Backbone interact. energy: 6.084
local terms energy: -94.159009
where:
bonds (distance) C4'-P energy: -15.526
bonds (distance) P-C4' energy: -18.448
flat angles C4'-P-C4' energy: -18.867
flat angles P-C4'-P energy: -14.900
tors. eta vs tors. theta energy: -26.418
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 193
Temperature: 1.092857
Total energy: -311.901384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.901384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.020419 (E_RNA)
where:
Base-Base interactions energy: -225.789
where: short stacking energy: -86.084
Base-Backbone interact. energy: -0.455
local terms energy: -85.776282
where:
bonds (distance) C4'-P energy: -18.643
bonds (distance) P-C4' energy: -14.375
flat angles C4'-P-C4' energy: -18.353
flat angles P-C4'-P energy: -11.582
tors. eta vs tors. theta energy: -22.824
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: 193
Temperature: 1.157143
Total energy: -307.624154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.624154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.726016 (E_RNA)
where:
Base-Base interactions energy: -213.260
where: short stacking energy: -86.671
Base-Backbone interact. energy: -0.098
local terms energy: -94.367252
where:
bonds (distance) C4'-P energy: -16.921
bonds (distance) P-C4' energy: -18.344
flat angles C4'-P-C4' energy: -19.152
flat angles P-C4'-P energy: -17.286
tors. eta vs tors. theta energy: -22.664
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 193
Temperature: 1.221429
Total energy: -292.162264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.162264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.419407 (E_RNA)
where:
Base-Base interactions energy: -204.346
where: short stacking energy: -84.263
Base-Backbone interact. energy: -0.113
local terms energy: -87.960450
where:
bonds (distance) C4'-P energy: -19.757
bonds (distance) P-C4' energy: -21.955
flat angles C4'-P-C4' energy: -17.258
flat angles P-C4'-P energy: -11.935
tors. eta vs tors. theta energy: -17.056
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: 2
=====================================
Write number: 193
Temperature: 1.285714
Total energy: -292.795263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.795263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.894680 (E_RNA)
where:
Base-Base interactions energy: -217.540
where: short stacking energy: -86.748
Base-Backbone interact. energy: -0.083
local terms energy: -75.271949
where:
bonds (distance) C4'-P energy: -12.721
bonds (distance) P-C4' energy: -15.084
flat angles C4'-P-C4' energy: -14.962
flat angles P-C4'-P energy: -11.891
tors. eta vs tors. theta energy: -20.613
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: 193
Temperature: 1.350000
Total energy: -287.700205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.700205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.807763 (E_RNA)
where:
Base-Base interactions energy: -207.015
where: short stacking energy: -79.984
Base-Backbone interact. energy: -0.087
local terms energy: -80.705735
where:
bonds (distance) C4'-P energy: -14.213
bonds (distance) P-C4' energy: -17.596
flat angles C4'-P-C4' energy: -15.207
flat angles P-C4'-P energy: -14.177
tors. eta vs tors. theta energy: -19.513
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -353.302375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.302375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.554586 (E_RNA)
where:
Base-Base interactions energy: -252.156
where: short stacking energy: -101.081
Base-Backbone interact. energy: 0.175
local terms energy: -101.573644
where:
bonds (distance) C4'-P energy: -18.590
bonds (distance) P-C4' energy: -19.754
flat angles C4'-P-C4' energy: -21.566
flat angles P-C4'-P energy: -15.826
tors. eta vs tors. theta energy: -25.838
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 194
Temperature: 0.964286
Total energy: -340.439187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.439187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.513624 (E_RNA)
where:
Base-Base interactions energy: -243.119
where: short stacking energy: -101.023
Base-Backbone interact. energy: 0.652
local terms energy: -98.046482
where:
bonds (distance) C4'-P energy: -16.071
bonds (distance) P-C4' energy: -20.682
flat angles C4'-P-C4' energy: -21.998
flat angles P-C4'-P energy: -14.656
tors. eta vs tors. theta energy: -24.638
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: 194
Temperature: 1.028571
Total energy: -325.848691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.848691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.984476 (E_RNA)
where:
Base-Base interactions energy: -226.648
where: short stacking energy: -87.800
Base-Backbone interact. energy: -0.649
local terms energy: -98.687008
where:
bonds (distance) C4'-P energy: -13.666
bonds (distance) P-C4' energy: -20.778
flat angles C4'-P-C4' energy: -23.964
flat angles P-C4'-P energy: -16.658
tors. eta vs tors. theta energy: -23.622
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 194
Temperature: 1.092857
Total energy: -322.536962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.536962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.591403 (E_RNA)
where:
Base-Base interactions energy: -231.624
where: short stacking energy: -91.414
Base-Backbone interact. energy: 5.137
local terms energy: -96.104761
where:
bonds (distance) C4'-P energy: -19.021
bonds (distance) P-C4' energy: -20.013
flat angles C4'-P-C4' energy: -20.161
flat angles P-C4'-P energy: -14.486
tors. eta vs tors. theta energy: -22.424
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: 194
Temperature: 1.157143
Total energy: -304.648229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.648229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.100819 (E_RNA)
where:
Base-Base interactions energy: -215.160
where: short stacking energy: -86.723
Base-Backbone interact. energy: -0.238
local terms energy: -89.703336
where:
bonds (distance) C4'-P energy: -17.869
bonds (distance) P-C4' energy: -19.295
flat angles C4'-P-C4' energy: -20.373
flat angles P-C4'-P energy: -16.649
tors. eta vs tors. theta energy: -15.518
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 194
Temperature: 1.221429
Total energy: -287.768139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.768139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.042262 (E_RNA)
where:
Base-Base interactions energy: -207.548
where: short stacking energy: -74.540
Base-Backbone interact. energy: 0.077
local terms energy: -80.570807
where:
bonds (distance) C4'-P energy: -16.249
bonds (distance) P-C4' energy: -15.282
flat angles C4'-P-C4' energy: -21.277
flat angles P-C4'-P energy: -9.657
tors. eta vs tors. theta energy: -18.104
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: 7
=====================================
Write number: 194
Temperature: 1.285714
Total energy: -303.834738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.834738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.932780 (E_RNA)
where:
Base-Base interactions energy: -206.973
where: short stacking energy: -79.194
Base-Backbone interact. energy: -1.396
local terms energy: -95.563658
where:
bonds (distance) C4'-P energy: -21.181
bonds (distance) P-C4' energy: -17.900
flat angles C4'-P-C4' energy: -18.638
flat angles P-C4'-P energy: -16.562
tors. eta vs tors. theta energy: -21.283
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: 8, replica: 2
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -283.302380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.302380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.487220 (E_RNA)
where:
Base-Base interactions energy: -211.299
where: short stacking energy: -76.120
Base-Backbone interact. energy: -0.907
local terms energy: -71.280961
where:
bonds (distance) C4'-P energy: -11.476
bonds (distance) P-C4' energy: -19.413
flat angles C4'-P-C4' energy: -20.273
flat angles P-C4'-P energy: -6.064
tors. eta vs tors. theta energy: -14.055
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: 1
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -346.594197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.594197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.776829 (E_RNA)
where:
Base-Base interactions energy: -247.760
where: short stacking energy: -101.835
Base-Backbone interact. energy: 0.457
local terms energy: -99.474245
where:
bonds (distance) C4'-P energy: -20.050
bonds (distance) P-C4' energy: -17.889
flat angles C4'-P-C4' energy: -20.893
flat angles P-C4'-P energy: -14.706
tors. eta vs tors. theta energy: -25.937
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: 2, replica: 6
=====================================
Write number: 195
Temperature: 0.964286
Total energy: -329.553692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.553692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.629153 (E_RNA)
where:
Base-Base interactions energy: -234.005
where: short stacking energy: -89.598
Base-Backbone interact. energy: -0.447
local terms energy: -95.176873
where:
bonds (distance) C4'-P energy: -20.085
bonds (distance) P-C4' energy: -22.388
flat angles C4'-P-C4' energy: -18.775
flat angles P-C4'-P energy: -14.307
tors. eta vs tors. theta energy: -19.622
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: 195
Temperature: 1.028571
Total energy: -329.572756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.572756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.648979 (E_RNA)
where:
Base-Base interactions energy: -232.820
where: short stacking energy: -92.753
Base-Backbone interact. energy: 0.470
local terms energy: -97.298721
where:
bonds (distance) C4'-P energy: -17.149
bonds (distance) P-C4' energy: -20.800
flat angles C4'-P-C4' energy: -21.212
flat angles P-C4'-P energy: -16.216
tors. eta vs tors. theta energy: -21.923
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 195
Temperature: 1.092857
Total energy: -325.244334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.244334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.252142 (E_RNA)
where:
Base-Base interactions energy: -227.304
where: short stacking energy: -93.666
Base-Backbone interact. energy: -1.268
local terms energy: -96.680635
where:
bonds (distance) C4'-P energy: -19.235
bonds (distance) P-C4' energy: -22.288
flat angles C4'-P-C4' energy: -16.881
flat angles P-C4'-P energy: -14.886
tors. eta vs tors. theta energy: -23.391
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: 3
=====================================
Write number: 195
Temperature: 1.157143
Total energy: -300.991937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.991937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.180580 (E_RNA)
where:
Base-Base interactions energy: -223.561
where: short stacking energy: -82.723
Base-Backbone interact. energy: 7.414
local terms energy: -85.034076
where:
bonds (distance) C4'-P energy: -16.313
bonds (distance) P-C4' energy: -15.789
flat angles C4'-P-C4' energy: -16.498
flat angles P-C4'-P energy: -13.635
tors. eta vs tors. theta energy: -22.799
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: 4
=====================================
Write number: 195
Temperature: 1.221429
Total energy: -302.323199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.323199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.528768 (E_RNA)
where:
Base-Base interactions energy: -216.601
where: short stacking energy: -81.334
Base-Backbone interact. energy: -0.486
local terms energy: -85.442046
where:
bonds (distance) C4'-P energy: -13.799
bonds (distance) P-C4' energy: -17.332
flat angles C4'-P-C4' energy: -20.525
flat angles P-C4'-P energy: -12.907
tors. eta vs tors. theta energy: -20.879
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: 195
Temperature: 1.285714
Total energy: -279.974639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.974639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.033880 (E_RNA)
where:
Base-Base interactions energy: -203.385
where: short stacking energy: -72.070
Base-Backbone interact. energy: -0.598
local terms energy: -76.051170
where:
bonds (distance) C4'-P energy: -16.151
bonds (distance) P-C4' energy: -9.361
flat angles C4'-P-C4' energy: -18.210
flat angles P-C4'-P energy: -13.342
tors. eta vs tors. theta energy: -18.987
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: 2
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -284.657682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.657682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.721541 (E_RNA)
where:
Base-Base interactions energy: -207.643
where: short stacking energy: -73.314
Base-Backbone interact. energy: -0.415
local terms energy: -76.663687
where:
bonds (distance) C4'-P energy: -12.744
bonds (distance) P-C4' energy: -11.651
flat angles C4'-P-C4' energy: -17.786
flat angles P-C4'-P energy: -12.476
tors. eta vs tors. theta energy: -22.007
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -352.512456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.512456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.837665 (E_RNA)
where:
Base-Base interactions energy: -246.256
where: short stacking energy: -106.964
Base-Backbone interact. energy: -0.315
local terms energy: -106.266647
where:
bonds (distance) C4'-P energy: -20.222
bonds (distance) P-C4' energy: -20.855
flat angles C4'-P-C4' energy: -23.193
flat angles P-C4'-P energy: -14.528
tors. eta vs tors. theta energy: -27.468
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: 6
=====================================
Write number: 196
Temperature: 0.964286
Total energy: -332.781567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.781567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.814227 (E_RNA)
where:
Base-Base interactions energy: -237.313
where: short stacking energy: -99.277
Base-Backbone interact. energy: -0.293
local terms energy: -95.207263
where:
bonds (distance) C4'-P energy: -17.926
bonds (distance) P-C4' energy: -17.584
flat angles C4'-P-C4' energy: -21.579
flat angles P-C4'-P energy: -13.700
tors. eta vs tors. theta energy: -24.418
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 196
Temperature: 1.028571
Total energy: -335.566242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.566242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.631065 (E_RNA)
where:
Base-Base interactions energy: -234.932
where: short stacking energy: -98.247
Base-Backbone interact. energy: -0.584
local terms energy: -100.115896
where:
bonds (distance) C4'-P energy: -20.046
bonds (distance) P-C4' energy: -21.060
flat angles C4'-P-C4' energy: -18.999
flat angles P-C4'-P energy: -13.642
tors. eta vs tors. theta energy: -26.370
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: 196
Temperature: 1.092857
Total energy: -316.958430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.958430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.194909 (E_RNA)
where:
Base-Base interactions energy: -221.501
where: short stacking energy: -95.232
Base-Backbone interact. energy: -0.967
local terms energy: -94.727674
where:
bonds (distance) C4'-P energy: -19.997
bonds (distance) P-C4' energy: -18.070
flat angles C4'-P-C4' energy: -17.175
flat angles P-C4'-P energy: -16.450
tors. eta vs tors. theta energy: -23.036
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 196
Temperature: 1.157143
Total energy: -308.494176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.494176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.788217 (E_RNA)
where:
Base-Base interactions energy: -213.550
where: short stacking energy: -84.569
Base-Backbone interact. energy: -1.329
local terms energy: -93.909429
where:
bonds (distance) C4'-P energy: -20.676
bonds (distance) P-C4' energy: -19.753
flat angles C4'-P-C4' energy: -21.002
flat angles P-C4'-P energy: -14.617
tors. eta vs tors. theta energy: -17.861
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: 3
=====================================
Write number: 196
Temperature: 1.221429
Total energy: -294.207175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.207175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.350352 (E_RNA)
where:
Base-Base interactions energy: -216.680
where: short stacking energy: -82.818
Base-Backbone interact. energy: 5.737
local terms energy: -83.407471
where:
bonds (distance) C4'-P energy: -16.326
bonds (distance) P-C4' energy: -12.102
flat angles C4'-P-C4' energy: -20.787
flat angles P-C4'-P energy: -9.805
tors. eta vs tors. theta energy: -24.388
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: 2
=====================================
Write number: 196
Temperature: 1.285714
Total energy: -296.882518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.882518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.926883 (E_RNA)
where:
Base-Base interactions energy: -216.465
where: short stacking energy: -76.541
Base-Backbone interact. energy: -0.352
local terms energy: -80.110465
where:
bonds (distance) C4'-P energy: -21.317
bonds (distance) P-C4' energy: -10.696
flat angles C4'-P-C4' energy: -14.814
flat angles P-C4'-P energy: -10.020
tors. eta vs tors. theta energy: -23.263
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: 196
Temperature: 1.350000
Total energy: -278.635518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.635518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.193260 (E_RNA)
where:
Base-Base interactions energy: -199.240
where: short stacking energy: -66.889
Base-Backbone interact. energy: -0.187
local terms energy: -79.766904
where:
bonds (distance) C4'-P energy: -16.871
bonds (distance) P-C4' energy: -10.276
flat angles C4'-P-C4' energy: -21.406
flat angles P-C4'-P energy: -10.890
tors. eta vs tors. theta energy: -20.324
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: 1
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -354.470727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.470727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.544695 (E_RNA)
where:
Base-Base interactions energy: -253.126
where: short stacking energy: -101.628
Base-Backbone interact. energy: 0.296
local terms energy: -101.714352
where:
bonds (distance) C4'-P energy: -18.529
bonds (distance) P-C4' energy: -18.929
flat angles C4'-P-C4' energy: -20.685
flat angles P-C4'-P energy: -17.065
tors. eta vs tors. theta energy: -26.506
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: 197
Temperature: 0.964286
Total energy: -345.408969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.408969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.590403 (E_RNA)
where:
Base-Base interactions energy: -250.589
where: short stacking energy: -98.548
Base-Backbone interact. energy: -0.379
local terms energy: -94.622946
where:
bonds (distance) C4'-P energy: -20.950
bonds (distance) P-C4' energy: -17.291
flat angles C4'-P-C4' energy: -20.472
flat angles P-C4'-P energy: -13.613
tors. eta vs tors. theta energy: -22.297
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: 6
=====================================
Write number: 197
Temperature: 1.028571
Total energy: -341.448523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.448523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.682271 (E_RNA)
where:
Base-Base interactions energy: -245.722
where: short stacking energy: -99.131
Base-Backbone interact. energy: -1.571
local terms energy: -94.389275
where:
bonds (distance) C4'-P energy: -18.249
bonds (distance) P-C4' energy: -18.860
flat angles C4'-P-C4' energy: -20.862
flat angles P-C4'-P energy: -12.282
tors. eta vs tors. theta energy: -24.136
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: 8
=====================================
Write number: 197
Temperature: 1.092857
Total energy: -325.356257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.356257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.406185 (E_RNA)
where:
Base-Base interactions energy: -233.450
where: short stacking energy: -90.600
Base-Backbone interact. energy: -0.452
local terms energy: -91.504105
where:
bonds (distance) C4'-P energy: -18.454
bonds (distance) P-C4' energy: -18.630
flat angles C4'-P-C4' energy: -18.226
flat angles P-C4'-P energy: -11.040
tors. eta vs tors. theta energy: -25.155
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 197
Temperature: 1.157143
Total energy: -315.442841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.442841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.456490 (E_RNA)
where:
Base-Base interactions energy: -229.526
where: short stacking energy: -87.318
Base-Backbone interact. energy: -0.558
local terms energy: -85.372850
where:
bonds (distance) C4'-P energy: -14.914
bonds (distance) P-C4' energy: -16.587
flat angles C4'-P-C4' energy: -20.148
flat angles P-C4'-P energy: -12.768
tors. eta vs tors. theta energy: -20.956
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 197
Temperature: 1.221429
Total energy: -313.277879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.277879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.395705 (E_RNA)
where:
Base-Base interactions energy: -233.760
where: short stacking energy: -88.847
Base-Backbone interact. energy: -0.609
local terms energy: -79.026954
where:
bonds (distance) C4'-P energy: -12.475
bonds (distance) P-C4' energy: -17.770
flat angles C4'-P-C4' energy: -12.348
flat angles P-C4'-P energy: -13.707
tors. eta vs tors. theta energy: -22.727
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: 2
=====================================
Write number: 197
Temperature: 1.285714
Total energy: -287.140453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.140453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.696667 (E_RNA)
where:
Base-Base interactions energy: -198.920
where: short stacking energy: -69.831
Base-Backbone interact. energy: -0.398
local terms energy: -88.378711
where:
bonds (distance) C4'-P energy: -21.384
bonds (distance) P-C4' energy: -18.825
flat angles C4'-P-C4' energy: -18.523
flat angles P-C4'-P energy: -12.591
tors. eta vs tors. theta energy: -17.055
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -287.671155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.671155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.838354 (E_RNA)
where:
Base-Base interactions energy: -221.161
where: short stacking energy: -82.403
Base-Backbone interact. energy: -0.563
local terms energy: -66.113966
where:
bonds (distance) C4'-P energy: -13.208
bonds (distance) P-C4' energy: -6.359
flat angles C4'-P-C4' energy: -16.910
flat angles P-C4'-P energy: -11.824
tors. eta vs tors. theta energy: -17.814
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -357.519356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.519356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.661437 (E_RNA)
where:
Base-Base interactions energy: -263.161
where: short stacking energy: -103.343
Base-Backbone interact. energy: 1.543
local terms energy: -96.042957
where:
bonds (distance) C4'-P energy: -22.828
bonds (distance) P-C4' energy: -18.500
flat angles C4'-P-C4' energy: -18.748
flat angles P-C4'-P energy: -12.750
tors. eta vs tors. theta energy: -23.216
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 198
Temperature: 0.964286
Total energy: -339.999669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.999669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.044457 (E_RNA)
where:
Base-Base interactions energy: -249.835
where: short stacking energy: -104.582
Base-Backbone interact. energy: 0.764
local terms energy: -90.974017
where:
bonds (distance) C4'-P energy: -11.453
bonds (distance) P-C4' energy: -21.683
flat angles C4'-P-C4' energy: -17.964
flat angles P-C4'-P energy: -14.342
tors. eta vs tors. theta energy: -25.532
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 198
Temperature: 1.028571
Total energy: -337.279613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.279613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.385065 (E_RNA)
where:
Base-Base interactions energy: -242.751
where: short stacking energy: -94.217
Base-Backbone interact. energy: -0.304
local terms energy: -94.330216
where:
bonds (distance) C4'-P energy: -13.716
bonds (distance) P-C4' energy: -21.314
flat angles C4'-P-C4' energy: -21.882
flat angles P-C4'-P energy: -13.309
tors. eta vs tors. theta energy: -24.109
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: 8
=====================================
Write number: 198
Temperature: 1.092857
Total energy: -322.234877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.234877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.385682 (E_RNA)
where:
Base-Base interactions energy: -233.243
where: short stacking energy: -96.649
Base-Backbone interact. energy: -0.559
local terms energy: -88.583488
where:
bonds (distance) C4'-P energy: -17.616
bonds (distance) P-C4' energy: -12.804
flat angles C4'-P-C4' energy: -20.618
flat angles P-C4'-P energy: -12.144
tors. eta vs tors. theta energy: -25.402
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: 3
=====================================
Write number: 198
Temperature: 1.157143
Total energy: -331.313688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.313688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.387841 (E_RNA)
where:
Base-Base interactions energy: -232.732
where: short stacking energy: -93.682
Base-Backbone interact. energy: -1.010
local terms energy: -97.645773
where:
bonds (distance) C4'-P energy: -22.519
bonds (distance) P-C4' energy: -16.938
flat angles C4'-P-C4' energy: -20.877
flat angles P-C4'-P energy: -13.693
tors. eta vs tors. theta energy: -23.619
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 198
Temperature: 1.221429
Total energy: -311.646008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.646008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.130110 (E_RNA)
where:
Base-Base interactions energy: -226.887
where: short stacking energy: -96.168
Base-Backbone interact. energy: -0.819
local terms energy: -84.423937
where:
bonds (distance) C4'-P energy: -18.743
bonds (distance) P-C4' energy: -16.148
flat angles C4'-P-C4' energy: -18.034
flat angles P-C4'-P energy: -11.115
tors. eta vs tors. theta energy: -20.384
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: 7, replica: 7
=====================================
Write number: 198
Temperature: 1.285714
Total energy: -301.167841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.167841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.598448 (E_RNA)
where:
Base-Base interactions energy: -221.592
where: short stacking energy: -87.663
Base-Backbone interact. energy: -0.270
local terms energy: -79.736066
where:
bonds (distance) C4'-P energy: -17.252
bonds (distance) P-C4' energy: -14.865
flat angles C4'-P-C4' energy: -15.966
flat angles P-C4'-P energy: -8.393
tors. eta vs tors. theta energy: -23.260
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -296.753640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.753640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.938189 (E_RNA)
where:
Base-Base interactions energy: -207.093
where: short stacking energy: -83.623
Base-Backbone interact. energy: -0.336
local terms energy: -89.509881
where:
bonds (distance) C4'-P energy: -19.331
bonds (distance) P-C4' energy: -19.773
flat angles C4'-P-C4' energy: -13.856
flat angles P-C4'-P energy: -12.889
tors. eta vs tors. theta energy: -23.660
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: 5
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -355.053408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.053408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.053408 (E_RNA)
where:
Base-Base interactions energy: -243.132
where: short stacking energy: -96.784
Base-Backbone interact. energy: 1.578
local terms energy: -113.499884
where:
bonds (distance) C4'-P energy: -23.330
bonds (distance) P-C4' energy: -21.901
flat angles C4'-P-C4' energy: -22.382
flat angles P-C4'-P energy: -18.471
tors. eta vs tors. theta energy: -27.416
Dist. restrs. and SS energy: 0.000 (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: 199
Temperature: 0.964286
Total energy: -343.793509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.793509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.891115 (E_RNA)
where:
Base-Base interactions energy: -248.394
where: short stacking energy: -97.026
Base-Backbone interact. energy: -0.088
local terms energy: -95.409074
where:
bonds (distance) C4'-P energy: -15.452
bonds (distance) P-C4' energy: -19.821
flat angles C4'-P-C4' energy: -22.082
flat angles P-C4'-P energy: -11.727
tors. eta vs tors. theta energy: -26.328
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: 6
=====================================
Write number: 199
Temperature: 1.028571
Total energy: -339.813917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.813917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.957678 (E_RNA)
where:
Base-Base interactions energy: -245.356
where: short stacking energy: -96.030
Base-Backbone interact. energy: -0.779
local terms energy: -93.822959
where:
bonds (distance) C4'-P energy: -20.208
bonds (distance) P-C4' energy: -17.068
flat angles C4'-P-C4' energy: -19.597
flat angles P-C4'-P energy: -14.451
tors. eta vs tors. theta energy: -22.499
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 199
Temperature: 1.092857
Total energy: -326.613706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.613706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.682038 (E_RNA)
where:
Base-Base interactions energy: -235.527
where: short stacking energy: -98.575
Base-Backbone interact. energy: -0.153
local terms energy: -91.002836
where:
bonds (distance) C4'-P energy: -15.397
bonds (distance) P-C4' energy: -17.451
flat angles C4'-P-C4' energy: -19.528
flat angles P-C4'-P energy: -15.201
tors. eta vs tors. theta energy: -23.426
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: 199
Temperature: 1.157143
Total energy: -312.202608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.202608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.347946 (E_RNA)
where:
Base-Base interactions energy: -217.409
where: short stacking energy: -81.237
Base-Backbone interact. energy: -0.286
local terms energy: -94.652694
where:
bonds (distance) C4'-P energy: -17.392
bonds (distance) P-C4' energy: -20.382
flat angles C4'-P-C4' energy: -19.861
flat angles P-C4'-P energy: -13.493
tors. eta vs tors. theta energy: -23.525
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: 4
=====================================
Write number: 199
Temperature: 1.221429
Total energy: -308.906013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.906013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.044142 (E_RNA)
where:
Base-Base interactions energy: -211.623
where: short stacking energy: -84.538
Base-Backbone interact. energy: -1.130
local terms energy: -96.290387
where:
bonds (distance) C4'-P energy: -20.070
bonds (distance) P-C4' energy: -17.314
flat angles C4'-P-C4' energy: -20.591
flat angles P-C4'-P energy: -15.231
tors. eta vs tors. theta energy: -23.085
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: 199
Temperature: 1.285714
Total energy: -275.463946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.463946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.463946 (E_RNA)
where:
Base-Base interactions energy: -199.805
where: short stacking energy: -77.931
Base-Backbone interact. energy: -0.469
local terms energy: -75.189853
where:
bonds (distance) C4'-P energy: -11.446
bonds (distance) P-C4' energy: -19.103
flat angles C4'-P-C4' energy: -15.098
flat angles P-C4'-P energy: -15.986
tors. eta vs tors. theta energy: -13.556
Dist. restrs. and SS energy: 0.000 (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: 2
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -285.403421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.403421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.454773 (E_RNA)
where:
Base-Base interactions energy: -204.703
where: short stacking energy: -72.600
Base-Backbone interact. energy: -0.054
local terms energy: -80.698186
where:
bonds (distance) C4'-P energy: -14.483
bonds (distance) P-C4' energy: -18.008
flat angles C4'-P-C4' energy: -15.928
flat angles P-C4'-P energy: -15.560
tors. eta vs tors. theta energy: -16.718
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: 1, replica: 1
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -356.368450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.368450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.418626 (E_RNA)
where:
Base-Base interactions energy: -252.376
where: short stacking energy: -97.765
Base-Backbone interact. energy: 0.547
local terms energy: -104.590408
where:
bonds (distance) C4'-P energy: -20.341
bonds (distance) P-C4' energy: -19.485
flat angles C4'-P-C4' energy: -22.782
flat angles P-C4'-P energy: -18.166
tors. eta vs tors. theta energy: -23.816
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: 200
Temperature: 0.964286
Total energy: -342.038491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.038491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.091227 (E_RNA)
where:
Base-Base interactions energy: -247.446
where: short stacking energy: -104.979
Base-Backbone interact. energy: -0.948
local terms energy: -93.697482
where:
bonds (distance) C4'-P energy: -12.789
bonds (distance) P-C4' energy: -22.861
flat angles C4'-P-C4' energy: -20.268
flat angles P-C4'-P energy: -12.653
tors. eta vs tors. theta energy: -25.127
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: 3
=====================================
Write number: 200
Temperature: 1.028571
Total energy: -334.619322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.619322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.619322 (E_RNA)
where:
Base-Base interactions energy: -241.303
where: short stacking energy: -102.365
Base-Backbone interact. energy: -0.773
local terms energy: -92.542948
where:
bonds (distance) C4'-P energy: -14.580
bonds (distance) P-C4' energy: -19.562
flat angles C4'-P-C4' energy: -18.203
flat angles P-C4'-P energy: -15.131
tors. eta vs tors. theta energy: -25.067
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: 4, replica: 6
=====================================
Write number: 200
Temperature: 1.092857
Total energy: -333.115169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.115169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.248674 (E_RNA)
where:
Base-Base interactions energy: -239.599
where: short stacking energy: -93.893
Base-Backbone interact. energy: -0.364
local terms energy: -93.285591
where:
bonds (distance) C4'-P energy: -16.723
bonds (distance) P-C4' energy: -16.686
flat angles C4'-P-C4' energy: -20.568
flat angles P-C4'-P energy: -17.872
tors. eta vs tors. theta energy: -21.436
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: 200
Temperature: 1.157143
Total energy: -304.772686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.772686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.818425 (E_RNA)
where:
Base-Base interactions energy: -222.686
where: short stacking energy: -84.008
Base-Backbone interact. energy: 0.517
local terms energy: -82.649415
where:
bonds (distance) C4'-P energy: -15.687
bonds (distance) P-C4' energy: -16.934
flat angles C4'-P-C4' energy: -20.450
flat angles P-C4'-P energy: -10.309
tors. eta vs tors. theta energy: -19.269
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: 4
=====================================
Write number: 200
Temperature: 1.221429
Total energy: -301.986610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.986610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.312510 (E_RNA)
where:
Base-Base interactions energy: -223.111
where: short stacking energy: -78.564
Base-Backbone interact. energy: -0.527
local terms energy: -78.674815
where:
bonds (distance) C4'-P energy: -17.267
bonds (distance) P-C4' energy: -13.088
flat angles C4'-P-C4' energy: -14.482
flat angles P-C4'-P energy: -9.997
tors. eta vs tors. theta energy: -23.841
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 200
Temperature: 1.285714
Total energy: -298.839287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.839287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.953933 (E_RNA)
where:
Base-Base interactions energy: -223.143
where: short stacking energy: -85.318
Base-Backbone interact. energy: 1.525
local terms energy: -77.335594
where:
bonds (distance) C4'-P energy: -18.518
bonds (distance) P-C4' energy: -15.096
flat angles C4'-P-C4' energy: -19.502
flat angles P-C4'-P energy: -3.142
tors. eta vs tors. theta energy: -21.077
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: 200
Temperature: 1.350000
Total energy: -278.429556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.429556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.893726 (E_RNA)
where:
Base-Base interactions energy: -203.185
where: short stacking energy: -68.290
Base-Backbone interact. energy: -0.749
local terms energy: -74.959583
where:
bonds (distance) C4'-P energy: -12.964
bonds (distance) P-C4' energy: -18.416
flat angles C4'-P-C4' energy: -13.209
flat angles P-C4'-P energy: -14.538
tors. eta vs tors. theta energy: -15.832
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -355.501062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.501062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.501062 (E_RNA)
where:
Base-Base interactions energy: -258.900
where: short stacking energy: -98.716
Base-Backbone interact. energy: 0.945
local terms energy: -97.546436
where:
bonds (distance) C4'-P energy: -18.354
bonds (distance) P-C4' energy: -19.966
flat angles C4'-P-C4' energy: -21.003
flat angles P-C4'-P energy: -15.217
tors. eta vs tors. theta energy: -23.006
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: 2, replica: 3
=====================================
Write number: 201
Temperature: 0.964286
Total energy: -334.876690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.876690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.905806 (E_RNA)
where:
Base-Base interactions energy: -238.546
where: short stacking energy: -101.215
Base-Backbone interact. energy: -0.006
local terms energy: -96.353941
where:
bonds (distance) C4'-P energy: -18.270
bonds (distance) P-C4' energy: -22.922
flat angles C4'-P-C4' energy: -21.736
flat angles P-C4'-P energy: -8.469
tors. eta vs tors. theta energy: -24.957
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: 5
=====================================
Write number: 201
Temperature: 1.028571
Total energy: -329.898174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.898174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.084757 (E_RNA)
where:
Base-Base interactions energy: -246.239
where: short stacking energy: -97.820
Base-Backbone interact. energy: -0.158
local terms energy: -83.687920
where:
bonds (distance) C4'-P energy: -19.849
bonds (distance) P-C4' energy: -8.618
flat angles C4'-P-C4' energy: -18.486
flat angles P-C4'-P energy: -13.883
tors. eta vs tors. theta energy: -22.852
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 201
Temperature: 1.092857
Total energy: -310.546387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.546387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.599852 (E_RNA)
where:
Base-Base interactions energy: -227.673
where: short stacking energy: -88.551
Base-Backbone interact. energy: -0.695
local terms energy: -82.232411
where:
bonds (distance) C4'-P energy: -14.828
bonds (distance) P-C4' energy: -14.033
flat angles C4'-P-C4' energy: -19.987
flat angles P-C4'-P energy: -12.203
tors. eta vs tors. theta energy: -21.181
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 201
Temperature: 1.157143
Total energy: -326.830306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.830306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.894921 (E_RNA)
where:
Base-Base interactions energy: -225.851
where: short stacking energy: -94.366
Base-Backbone interact. energy: -0.192
local terms energy: -100.851646
where:
bonds (distance) C4'-P energy: -17.022
bonds (distance) P-C4' energy: -23.614
flat angles C4'-P-C4' energy: -21.187
flat angles P-C4'-P energy: -15.413
tors. eta vs tors. theta energy: -23.616
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: 201
Temperature: 1.221429
Total energy: -297.529538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.529538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.566857 (E_RNA)
where:
Base-Base interactions energy: -217.104
where: short stacking energy: -87.937
Base-Backbone interact. energy: -1.219
local terms energy: -79.243328
where:
bonds (distance) C4'-P energy: -12.880
bonds (distance) P-C4' energy: -19.146
flat angles C4'-P-C4' energy: -17.791
flat angles P-C4'-P energy: -10.637
tors. eta vs tors. theta energy: -18.790
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: 2
=====================================
Write number: 201
Temperature: 1.285714
Total energy: -291.015923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.015923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.076951 (E_RNA)
where:
Base-Base interactions energy: -210.906
where: short stacking energy: -80.866
Base-Backbone interact. energy: -0.991
local terms energy: -79.179426
where:
bonds (distance) C4'-P energy: -19.398
bonds (distance) P-C4' energy: -12.871
flat angles C4'-P-C4' energy: -15.414
flat angles P-C4'-P energy: -10.923
tors. eta vs tors. theta energy: -20.574
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -286.158451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.158451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.575890 (E_RNA)
where:
Base-Base interactions energy: -207.834
where: short stacking energy: -70.835
Base-Backbone interact. energy: -1.615
local terms energy: -77.126656
where:
bonds (distance) C4'-P energy: -15.613
bonds (distance) P-C4' energy: -15.043
flat angles C4'-P-C4' energy: -13.783
flat angles P-C4'-P energy: -12.934
tors. eta vs tors. theta energy: -19.754
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -354.534244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.534244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.534244 (E_RNA)
where:
Base-Base interactions energy: -251.445
where: short stacking energy: -103.012
Base-Backbone interact. energy: 2.906
local terms energy: -105.995350
where:
bonds (distance) C4'-P energy: -18.962
bonds (distance) P-C4' energy: -20.337
flat angles C4'-P-C4' energy: -24.007
flat angles P-C4'-P energy: -15.670
tors. eta vs tors. theta energy: -27.019
Dist. restrs. and SS energy: 0.000 (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: 202
Temperature: 0.964286
Total energy: -341.822522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.822522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.826079 (E_RNA)
where:
Base-Base interactions energy: -239.994
where: short stacking energy: -97.921
Base-Backbone interact. energy: -0.307
local terms energy: -101.525506
where:
bonds (distance) C4'-P energy: -19.502
bonds (distance) P-C4' energy: -17.952
flat angles C4'-P-C4' energy: -23.349
flat angles P-C4'-P energy: -16.787
tors. eta vs tors. theta energy: -23.935
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: 5
=====================================
Write number: 202
Temperature: 1.028571
Total energy: -329.634760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.634760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.723393 (E_RNA)
where:
Base-Base interactions energy: -240.659
where: short stacking energy: -93.247
Base-Backbone interact. energy: -0.576
local terms energy: -88.489224
where:
bonds (distance) C4'-P energy: -13.601
bonds (distance) P-C4' energy: -20.476
flat angles C4'-P-C4' energy: -22.764
flat angles P-C4'-P energy: -6.561
tors. eta vs tors. theta energy: -25.087
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 202
Temperature: 1.092857
Total energy: -324.782120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.782120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.814392 (E_RNA)
where:
Base-Base interactions energy: -230.312
where: short stacking energy: -91.201
Base-Backbone interact. energy: 0.553
local terms energy: -95.054718
where:
bonds (distance) C4'-P energy: -14.606
bonds (distance) P-C4' energy: -18.081
flat angles C4'-P-C4' energy: -20.877
flat angles P-C4'-P energy: -16.502
tors. eta vs tors. theta energy: -24.989
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: 6
=====================================
Write number: 202
Temperature: 1.157143
Total energy: -323.127209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.127209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.442188 (E_RNA)
where:
Base-Base interactions energy: -236.503
where: short stacking energy: -98.966
Base-Backbone interact. energy: -0.371
local terms energy: -86.567456
where:
bonds (distance) C4'-P energy: -15.857
bonds (distance) P-C4' energy: -13.630
flat angles C4'-P-C4' energy: -17.302
flat angles P-C4'-P energy: -17.058
tors. eta vs tors. theta energy: -22.721
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 202
Temperature: 1.221429
Total energy: -315.120708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.120708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.235041 (E_RNA)
where:
Base-Base interactions energy: -238.876
where: short stacking energy: -90.855
Base-Backbone interact. energy: -0.788
local terms energy: -75.571187
where:
bonds (distance) C4'-P energy: -13.935
bonds (distance) P-C4' energy: -9.194
flat angles C4'-P-C4' energy: -20.192
flat angles P-C4'-P energy: -12.062
tors. eta vs tors. theta energy: -20.189
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: 2
=====================================
Write number: 202
Temperature: 1.285714
Total energy: -283.056519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.056519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.328339 (E_RNA)
where:
Base-Base interactions energy: -194.611
where: short stacking energy: -76.874
Base-Backbone interact. energy: -1.278
local terms energy: -87.439323
where:
bonds (distance) C4'-P energy: -21.500
bonds (distance) P-C4' energy: -15.568
flat angles C4'-P-C4' energy: -15.814
flat angles P-C4'-P energy: -14.212
tors. eta vs tors. theta energy: -20.344
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: 202
Temperature: 1.350000
Total energy: -270.533311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.533311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.615278 (E_RNA)
where:
Base-Base interactions energy: -194.425
where: short stacking energy: -69.747
Base-Backbone interact. energy: -0.991
local terms energy: -75.199311
where:
bonds (distance) C4'-P energy: -16.255
bonds (distance) P-C4' energy: -15.964
flat angles C4'-P-C4' energy: -21.714
flat angles P-C4'-P energy: -7.089
tors. eta vs tors. theta energy: -14.177
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -352.693128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.693128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.739144 (E_RNA)
where:
Base-Base interactions energy: -252.434
where: short stacking energy: -104.539
Base-Backbone interact. energy: 0.031
local terms energy: -100.337041
where:
bonds (distance) C4'-P energy: -18.530
bonds (distance) P-C4' energy: -17.779
flat angles C4'-P-C4' energy: -22.080
flat angles P-C4'-P energy: -13.582
tors. eta vs tors. theta energy: -28.365
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: 203
Temperature: 0.964286
Total energy: -333.378438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.378438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.484144 (E_RNA)
where:
Base-Base interactions energy: -238.476
where: short stacking energy: -90.872
Base-Backbone interact. energy: -0.687
local terms energy: -94.321488
where:
bonds (distance) C4'-P energy: -19.154
bonds (distance) P-C4' energy: -20.027
flat angles C4'-P-C4' energy: -19.873
flat angles P-C4'-P energy: -13.842
tors. eta vs tors. theta energy: -21.425
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 203
Temperature: 1.028571
Total energy: -333.126788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.126788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.130996 (E_RNA)
where:
Base-Base interactions energy: -234.646
where: short stacking energy: -100.119
Base-Backbone interact. energy: -0.764
local terms energy: -97.720566
where:
bonds (distance) C4'-P energy: -18.450
bonds (distance) P-C4' energy: -19.982
flat angles C4'-P-C4' energy: -20.925
flat angles P-C4'-P energy: -14.309
tors. eta vs tors. theta energy: -24.055
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 203
Temperature: 1.092857
Total energy: -319.308848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.308848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.693104 (E_RNA)
where:
Base-Base interactions energy: -223.782
where: short stacking energy: -87.295
Base-Backbone interact. energy: -1.226
local terms energy: -94.685247
where:
bonds (distance) C4'-P energy: -19.120
bonds (distance) P-C4' energy: -20.490
flat angles C4'-P-C4' energy: -18.069
flat angles P-C4'-P energy: -15.973
tors. eta vs tors. theta energy: -21.033
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 203
Temperature: 1.157143
Total energy: -308.188635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.188635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.210282 (E_RNA)
where:
Base-Base interactions energy: -215.872
where: short stacking energy: -79.708
Base-Backbone interact. energy: 0.209
local terms energy: -92.547633
where:
bonds (distance) C4'-P energy: -18.558
bonds (distance) P-C4' energy: -20.564
flat angles C4'-P-C4' energy: -17.242
flat angles P-C4'-P energy: -14.159
tors. eta vs tors. theta energy: -22.025
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 203
Temperature: 1.221429
Total energy: -303.402763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.402763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.440780 (E_RNA)
where:
Base-Base interactions energy: -220.560
where: short stacking energy: -93.122
Base-Backbone interact. energy: -0.602
local terms energy: -82.278304
where:
bonds (distance) C4'-P energy: -17.993
bonds (distance) P-C4' energy: -11.966
flat angles C4'-P-C4' energy: -15.483
flat angles P-C4'-P energy: -13.629
tors. eta vs tors. theta energy: -23.206
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: 203
Temperature: 1.285714
Total energy: -289.471874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.471874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.092427 (E_RNA)
where:
Base-Base interactions energy: -199.244
where: short stacking energy: -84.837
Base-Backbone interact. energy: -0.247
local terms energy: -90.600929
where:
bonds (distance) C4'-P energy: -15.663
bonds (distance) P-C4' energy: -18.498
flat angles C4'-P-C4' energy: -19.244
flat angles P-C4'-P energy: -14.809
tors. eta vs tors. theta energy: -22.387
Dist. restrs. and SS energy: 0.621 (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: 203
Temperature: 1.350000
Total energy: -288.726711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.726711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.920793 (E_RNA)
where:
Base-Base interactions energy: -210.079
where: short stacking energy: -77.979
Base-Backbone interact. energy: -0.497
local terms energy: -78.345656
where:
bonds (distance) C4'-P energy: -17.618
bonds (distance) P-C4' energy: -14.563
flat angles C4'-P-C4' energy: -11.831
flat angles P-C4'-P energy: -16.248
tors. eta vs tors. theta energy: -18.086
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: 204
Temperature: 0.900000
Total energy: -338.599286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.599286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.901030 (E_RNA)
where:
Base-Base interactions energy: -250.478
where: short stacking energy: -96.932
Base-Backbone interact. energy: -0.359
local terms energy: -88.064399
where:
bonds (distance) C4'-P energy: -14.391
bonds (distance) P-C4' energy: -20.287
flat angles C4'-P-C4' energy: -17.338
flat angles P-C4'-P energy: -11.297
tors. eta vs tors. theta energy: -24.752
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 204
Temperature: 0.964286
Total energy: -350.743055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.743055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.823693 (E_RNA)
where:
Base-Base interactions energy: -251.883
where: short stacking energy: -94.883
Base-Backbone interact. energy: 0.813
local terms energy: -99.753643
where:
bonds (distance) C4'-P energy: -19.454
bonds (distance) P-C4' energy: -19.819
flat angles C4'-P-C4' energy: -21.014
flat angles P-C4'-P energy: -14.993
tors. eta vs tors. theta energy: -24.474
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 204
Temperature: 1.028571
Total energy: -329.826377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.826377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.111682 (E_RNA)
where:
Base-Base interactions energy: -229.815
where: short stacking energy: -96.097
Base-Backbone interact. energy: -1.332
local terms energy: -98.964317
where:
bonds (distance) C4'-P energy: -18.345
bonds (distance) P-C4' energy: -19.579
flat angles C4'-P-C4' energy: -19.144
flat angles P-C4'-P energy: -14.277
tors. eta vs tors. theta energy: -27.620
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 204
Temperature: 1.092857
Total energy: -324.567716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.567716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.638998 (E_RNA)
where:
Base-Base interactions energy: -235.858
where: short stacking energy: -91.187
Base-Backbone interact. energy: -0.372
local terms energy: -88.409387
where:
bonds (distance) C4'-P energy: -19.251
bonds (distance) P-C4' energy: -12.513
flat angles C4'-P-C4' energy: -20.865
flat angles P-C4'-P energy: -12.155
tors. eta vs tors. theta energy: -23.625
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 204
Temperature: 1.157143
Total energy: -313.467338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.467338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.578924 (E_RNA)
where:
Base-Base interactions energy: -221.909
where: short stacking energy: -90.078
Base-Backbone interact. energy: -0.207
local terms energy: -91.463607
where:
bonds (distance) C4'-P energy: -14.232
bonds (distance) P-C4' energy: -20.601
flat angles C4'-P-C4' energy: -19.347
flat angles P-C4'-P energy: -15.529
tors. eta vs tors. theta energy: -21.754
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 204
Temperature: 1.221429
Total energy: -291.769802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.769802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.139438 (E_RNA)
where:
Base-Base interactions energy: -210.133
where: short stacking energy: -78.850
Base-Backbone interact. energy: -0.444
local terms energy: -81.562887
where:
bonds (distance) C4'-P energy: -18.635
bonds (distance) P-C4' energy: -14.274
flat angles C4'-P-C4' energy: -14.700
flat angles P-C4'-P energy: -11.500
tors. eta vs tors. theta energy: -22.454
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: 204
Temperature: 1.285714
Total energy: -298.362565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.362565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.757044 (E_RNA)
where:
Base-Base interactions energy: -204.281
where: short stacking energy: -85.692
Base-Backbone interact. energy: -0.415
local terms energy: -94.061320
where:
bonds (distance) C4'-P energy: -16.866
bonds (distance) P-C4' energy: -22.659
flat angles C4'-P-C4' energy: -15.911
flat angles P-C4'-P energy: -15.257
tors. eta vs tors. theta energy: -23.368
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -288.907808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.907808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.544161 (E_RNA)
where:
Base-Base interactions energy: -210.519
where: short stacking energy: -87.531
Base-Backbone interact. energy: -0.673
local terms energy: -78.351788
where:
bonds (distance) C4'-P energy: -19.437
bonds (distance) P-C4' energy: -12.029
flat angles C4'-P-C4' energy: -10.945
flat angles P-C4'-P energy: -12.179
tors. eta vs tors. theta energy: -23.761
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -347.812814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.812814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.970465 (E_RNA)
where:
Base-Base interactions energy: -245.770
where: short stacking energy: -102.656
Base-Backbone interact. energy: -0.995
local terms energy: -101.205452
where:
bonds (distance) C4'-P energy: -21.057
bonds (distance) P-C4' energy: -22.738
flat angles C4'-P-C4' energy: -18.201
flat angles P-C4'-P energy: -13.694
tors. eta vs tors. theta energy: -25.515
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: 1
=====================================
Write number: 205
Temperature: 0.964286
Total energy: -334.867221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.867221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.943667 (E_RNA)
where:
Base-Base interactions energy: -239.713
where: short stacking energy: -93.832
Base-Backbone interact. energy: 0.231
local terms energy: -95.462484
where:
bonds (distance) C4'-P energy: -20.883
bonds (distance) P-C4' energy: -18.750
flat angles C4'-P-C4' energy: -19.006
flat angles P-C4'-P energy: -15.389
tors. eta vs tors. theta energy: -21.435
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 205
Temperature: 1.028571
Total energy: -336.413519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.413519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.631108 (E_RNA)
where:
Base-Base interactions energy: -240.155
where: short stacking energy: -100.766
Base-Backbone interact. energy: -0.513
local terms energy: -95.963835
where:
bonds (distance) C4'-P energy: -15.915
bonds (distance) P-C4' energy: -15.692
flat angles C4'-P-C4' energy: -23.707
flat angles P-C4'-P energy: -15.606
tors. eta vs tors. theta energy: -25.042
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 205
Temperature: 1.092857
Total energy: -333.362713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.362713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.368885 (E_RNA)
where:
Base-Base interactions energy: -229.786
where: short stacking energy: -90.573
Base-Backbone interact. energy: -0.676
local terms energy: -102.906834
where:
bonds (distance) C4'-P energy: -22.021
bonds (distance) P-C4' energy: -20.872
flat angles C4'-P-C4' energy: -18.960
flat angles P-C4'-P energy: -16.153
tors. eta vs tors. theta energy: -24.899
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: 205
Temperature: 1.157143
Total energy: -318.371915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.371915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.572216 (E_RNA)
where:
Base-Base interactions energy: -227.163
where: short stacking energy: -81.427
Base-Backbone interact. energy: -0.260
local terms energy: -91.149476
where:
bonds (distance) C4'-P energy: -16.975
bonds (distance) P-C4' energy: -20.154
flat angles C4'-P-C4' energy: -19.651
flat angles P-C4'-P energy: -12.306
tors. eta vs tors. theta energy: -22.064
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: 4
=====================================
Write number: 205
Temperature: 1.221429
Total energy: -301.863804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.863804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.987048 (E_RNA)
where:
Base-Base interactions energy: -215.580
where: short stacking energy: -82.283
Base-Backbone interact. energy: -0.188
local terms energy: -86.219627
where:
bonds (distance) C4'-P energy: -16.276
bonds (distance) P-C4' energy: -16.817
flat angles C4'-P-C4' energy: -17.385
flat angles P-C4'-P energy: -14.283
tors. eta vs tors. theta energy: -21.459
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 205
Temperature: 1.285714
Total energy: -298.116705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.116705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.526326 (E_RNA)
where:
Base-Base interactions energy: -208.321
where: short stacking energy: -79.781
Base-Backbone interact. energy: -0.656
local terms energy: -89.549134
where:
bonds (distance) C4'-P energy: -20.841
bonds (distance) P-C4' energy: -18.057
flat angles C4'-P-C4' energy: -20.562
flat angles P-C4'-P energy: -9.351
tors. eta vs tors. theta energy: -20.738
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: 8, replica: 7
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -293.278567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.278567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.381718 (E_RNA)
where:
Base-Base interactions energy: -215.894
where: short stacking energy: -82.740
Base-Backbone interact. energy: -0.070
local terms energy: -77.417248
where:
bonds (distance) C4'-P energy: -14.991
bonds (distance) P-C4' energy: -14.325
flat angles C4'-P-C4' energy: -14.853
flat angles P-C4'-P energy: -12.387
tors. eta vs tors. theta energy: -20.861
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -353.287969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.287969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.363646 (E_RNA)
where:
Base-Base interactions energy: -251.669
where: short stacking energy: -103.012
Base-Backbone interact. energy: 0.144
local terms energy: -101.838934
where:
bonds (distance) C4'-P energy: -18.333
bonds (distance) P-C4' energy: -22.172
flat angles C4'-P-C4' energy: -17.344
flat angles P-C4'-P energy: -17.180
tors. eta vs tors. theta energy: -26.809
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: 206
Temperature: 0.964286
Total energy: -338.110140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.110140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.226776 (E_RNA)
where:
Base-Base interactions energy: -243.118
where: short stacking energy: -94.393
Base-Backbone interact. energy: -0.415
local terms energy: -94.694150
where:
bonds (distance) C4'-P energy: -12.350
bonds (distance) P-C4' energy: -20.471
flat angles C4'-P-C4' energy: -23.189
flat angles P-C4'-P energy: -14.792
tors. eta vs tors. theta energy: -23.892
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: 206
Temperature: 1.028571
Total energy: -334.396993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.396993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.424936 (E_RNA)
where:
Base-Base interactions energy: -234.612
where: short stacking energy: -100.339
Base-Backbone interact. energy: -1.135
local terms energy: -98.678455
where:
bonds (distance) C4'-P energy: -15.281
bonds (distance) P-C4' energy: -20.308
flat angles C4'-P-C4' energy: -21.472
flat angles P-C4'-P energy: -15.491
tors. eta vs tors. theta energy: -26.127
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: 206
Temperature: 1.092857
Total energy: -322.637621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.637621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.945483 (E_RNA)
where:
Base-Base interactions energy: -227.042
where: short stacking energy: -91.283
Base-Backbone interact. energy: 0.054
local terms energy: -95.956648
where:
bonds (distance) C4'-P energy: -15.468
bonds (distance) P-C4' energy: -17.021
flat angles C4'-P-C4' energy: -19.634
flat angles P-C4'-P energy: -17.083
tors. eta vs tors. theta energy: -26.752
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: 6
=====================================
Write number: 206
Temperature: 1.157143
Total energy: -320.437601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.437601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.788290 (E_RNA)
where:
Base-Base interactions energy: -233.381
where: short stacking energy: -91.438
Base-Backbone interact. energy: 1.039
local terms energy: -88.446406
where:
bonds (distance) C4'-P energy: -17.984
bonds (distance) P-C4' energy: -16.533
flat angles C4'-P-C4' energy: -17.830
flat angles P-C4'-P energy: -13.276
tors. eta vs tors. theta energy: -22.822
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 206
Temperature: 1.221429
Total energy: -301.950977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.950977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.185050 (E_RNA)
where:
Base-Base interactions energy: -214.756
where: short stacking energy: -86.421
Base-Backbone interact. energy: -0.623
local terms energy: -86.806252
where:
bonds (distance) C4'-P energy: -17.732
bonds (distance) P-C4' energy: -17.695
flat angles C4'-P-C4' energy: -14.242
flat angles P-C4'-P energy: -12.239
tors. eta vs tors. theta energy: -24.899
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: 7
=====================================
Write number: 206
Temperature: 1.285714
Total energy: -313.383731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.383731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.861403 (E_RNA)
where:
Base-Base interactions energy: -229.752
where: short stacking energy: -85.255
Base-Backbone interact. energy: -0.723
local terms energy: -83.386686
where:
bonds (distance) C4'-P energy: -17.309
bonds (distance) P-C4' energy: -11.990
flat angles C4'-P-C4' energy: -20.873
flat angles P-C4'-P energy: -12.889
tors. eta vs tors. theta energy: -20.325
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: 2
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -277.865119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.865119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.109870 (E_RNA)
where:
Base-Base interactions energy: -194.832
where: short stacking energy: -72.391
Base-Backbone interact. energy: -1.081
local terms energy: -82.197292
where:
bonds (distance) C4'-P energy: -18.239
bonds (distance) P-C4' energy: -18.404
flat angles C4'-P-C4' energy: -14.177
flat angles P-C4'-P energy: -12.759
tors. eta vs tors. theta energy: -18.618
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -343.590736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.590736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.684434 (E_RNA)
where:
Base-Base interactions energy: -244.865
where: short stacking energy: -99.431
Base-Backbone interact. energy: 0.172
local terms energy: -98.991055
where:
bonds (distance) C4'-P energy: -22.017
bonds (distance) P-C4' energy: -16.017
flat angles C4'-P-C4' energy: -21.990
flat angles P-C4'-P energy: -12.980
tors. eta vs tors. theta energy: -25.987
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 207
Temperature: 0.964286
Total energy: -334.471320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.471320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.594272 (E_RNA)
where:
Base-Base interactions energy: -236.332
where: short stacking energy: -99.034
Base-Backbone interact. energy: -0.393
local terms energy: -97.869017
where:
bonds (distance) C4'-P energy: -16.811
bonds (distance) P-C4' energy: -19.932
flat angles C4'-P-C4' energy: -20.346
flat angles P-C4'-P energy: -16.471
tors. eta vs tors. theta energy: -24.309
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: 207
Temperature: 1.028571
Total energy: -334.917736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.917736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.034890 (E_RNA)
where:
Base-Base interactions energy: -239.173
where: short stacking energy: -93.071
Base-Backbone interact. energy: 0.578
local terms energy: -96.440438
where:
bonds (distance) C4'-P energy: -21.533
bonds (distance) P-C4' energy: -23.784
flat angles C4'-P-C4' energy: -20.290
flat angles P-C4'-P energy: -12.813
tors. eta vs tors. theta energy: -18.020
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: 4, replica: 3
=====================================
Write number: 207
Temperature: 1.092857
Total energy: -322.148787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.148787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.238213 (E_RNA)
where:
Base-Base interactions energy: -228.904
where: short stacking energy: -87.307
Base-Backbone interact. energy: 3.769
local terms energy: -97.102848
where:
bonds (distance) C4'-P energy: -18.139
bonds (distance) P-C4' energy: -22.716
flat angles C4'-P-C4' energy: -16.516
flat angles P-C4'-P energy: -15.530
tors. eta vs tors. theta energy: -24.202
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: 6
=====================================
Write number: 207
Temperature: 1.157143
Total energy: -322.142178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.142178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.267225 (E_RNA)
where:
Base-Base interactions energy: -237.217
where: short stacking energy: -98.424
Base-Backbone interact. energy: -0.525
local terms energy: -84.525245
where:
bonds (distance) C4'-P energy: -13.800
bonds (distance) P-C4' energy: -17.075
flat angles C4'-P-C4' energy: -18.135
flat angles P-C4'-P energy: -12.763
tors. eta vs tors. theta energy: -22.753
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: 7
=====================================
Write number: 207
Temperature: 1.221429
Total energy: -312.599112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.599112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.722109 (E_RNA)
where:
Base-Base interactions energy: -225.974
where: short stacking energy: -91.373
Base-Backbone interact. energy: -0.395
local terms energy: -86.352532
where:
bonds (distance) C4'-P energy: -16.089
bonds (distance) P-C4' energy: -18.122
flat angles C4'-P-C4' energy: -20.357
flat angles P-C4'-P energy: -8.035
tors. eta vs tors. theta energy: -23.749
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 207
Temperature: 1.285714
Total energy: -294.687049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.687049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.964342 (E_RNA)
where:
Base-Base interactions energy: -210.298
where: short stacking energy: -87.368
Base-Backbone interact. energy: -0.402
local terms energy: -84.264869
where:
bonds (distance) C4'-P energy: -19.729
bonds (distance) P-C4' energy: -16.120
flat angles C4'-P-C4' energy: -21.197
flat angles P-C4'-P energy: -10.393
tors. eta vs tors. theta energy: -16.827
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: 2
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -290.234015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.234015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.376117 (E_RNA)
where:
Base-Base interactions energy: -202.460
where: short stacking energy: -73.152
Base-Backbone interact. energy: -1.088
local terms energy: -86.828321
where:
bonds (distance) C4'-P energy: -18.892
bonds (distance) P-C4' energy: -17.879
flat angles C4'-P-C4' energy: -15.214
flat angles P-C4'-P energy: -14.495
tors. eta vs tors. theta energy: -20.348
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -353.966772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.966772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.978086 (E_RNA)
where:
Base-Base interactions energy: -261.003
where: short stacking energy: -103.978
Base-Backbone interact. energy: -0.430
local terms energy: -92.545672
where:
bonds (distance) C4'-P energy: -17.783
bonds (distance) P-C4' energy: -16.338
flat angles C4'-P-C4' energy: -22.326
flat angles P-C4'-P energy: -10.399
tors. eta vs tors. theta energy: -25.699
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: 208
Temperature: 0.964286
Total energy: -338.436733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.436733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.619584 (E_RNA)
where:
Base-Base interactions energy: -241.068
where: short stacking energy: -95.113
Base-Backbone interact. energy: -0.981
local terms energy: -96.570793
where:
bonds (distance) C4'-P energy: -16.926
bonds (distance) P-C4' energy: -22.305
flat angles C4'-P-C4' energy: -19.319
flat angles P-C4'-P energy: -16.034
tors. eta vs tors. theta energy: -21.987
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 208
Temperature: 1.028571
Total energy: -325.967705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.967705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.221516 (E_RNA)
where:
Base-Base interactions energy: -239.835
where: short stacking energy: -100.166
Base-Backbone interact. energy: -0.515
local terms energy: -85.871513
where:
bonds (distance) C4'-P energy: -17.232
bonds (distance) P-C4' energy: -19.387
flat angles C4'-P-C4' energy: -14.765
flat angles P-C4'-P energy: -7.585
tors. eta vs tors. theta energy: -26.902
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: 208
Temperature: 1.092857
Total energy: -314.409067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.409067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.452597 (E_RNA)
where:
Base-Base interactions energy: -223.983
where: short stacking energy: -88.471
Base-Backbone interact. energy: 0.804
local terms energy: -91.273192
where:
bonds (distance) C4'-P energy: -19.540
bonds (distance) P-C4' energy: -14.680
flat angles C4'-P-C4' energy: -19.129
flat angles P-C4'-P energy: -15.622
tors. eta vs tors. theta energy: -22.302
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 208
Temperature: 1.157143
Total energy: -304.616683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.616683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.829136 (E_RNA)
where:
Base-Base interactions energy: -212.839
where: short stacking energy: -82.803
Base-Backbone interact. energy: 0.910
local terms energy: -92.900069
where:
bonds (distance) C4'-P energy: -20.001
bonds (distance) P-C4' energy: -19.764
flat angles C4'-P-C4' energy: -21.441
flat angles P-C4'-P energy: -11.145
tors. eta vs tors. theta energy: -20.548
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 208
Temperature: 1.221429
Total energy: -303.804681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.804681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.845211 (E_RNA)
where:
Base-Base interactions energy: -220.028
where: short stacking energy: -84.682
Base-Backbone interact. energy: -0.746
local terms energy: -83.071306
where:
bonds (distance) C4'-P energy: -18.917
bonds (distance) P-C4' energy: -18.689
flat angles C4'-P-C4' energy: -17.211
flat angles P-C4'-P energy: -5.451
tors. eta vs tors. theta energy: -22.802
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 208
Temperature: 1.285714
Total energy: -294.069720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.069720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.393804 (E_RNA)
where:
Base-Base interactions energy: -208.845
where: short stacking energy: -79.520
Base-Backbone interact. energy: -0.272
local terms energy: -85.276558
where:
bonds (distance) C4'-P energy: -17.544
bonds (distance) P-C4' energy: -16.091
flat angles C4'-P-C4' energy: -20.168
flat angles P-C4'-P energy: -12.653
tors. eta vs tors. theta energy: -18.820
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 208
Temperature: 1.350000
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: -280.971876 (E_RNA)
where:
Base-Base interactions energy: -209.477
where: short stacking energy: -74.757
Base-Backbone interact. energy: -0.269
local terms energy: -71.226008
where:
bonds (distance) C4'-P energy: -11.143
bonds (distance) P-C4' energy: -13.143
flat angles C4'-P-C4' energy: -15.984
flat angles P-C4'-P energy: -12.713
tors. eta vs tors. theta energy: -18.243
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -357.059365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.059365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.134671 (E_RNA)
where:
Base-Base interactions energy: -263.751
where: short stacking energy: -100.170
Base-Backbone interact. energy: 0.817
local terms energy: -94.201009
where:
bonds (distance) C4'-P energy: -19.402
bonds (distance) P-C4' energy: -17.050
flat angles C4'-P-C4' energy: -21.049
flat angles P-C4'-P energy: -13.403
tors. eta vs tors. theta energy: -23.297
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: 8
=====================================
Write number: 209
Temperature: 0.964286
Total energy: -345.629932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.629932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.648047 (E_RNA)
where:
Base-Base interactions energy: -249.679
where: short stacking energy: -105.123
Base-Backbone interact. energy: 0.153
local terms energy: -96.121413
where:
bonds (distance) C4'-P energy: -16.814
bonds (distance) P-C4' energy: -15.677
flat angles C4'-P-C4' energy: -21.529
flat angles P-C4'-P energy: -15.574
tors. eta vs tors. theta energy: -26.528
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: 3
=====================================
Write number: 209
Temperature: 1.028571
Total energy: -328.954770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.954770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.958081 (E_RNA)
where:
Base-Base interactions energy: -238.872
where: short stacking energy: -91.737
Base-Backbone interact. energy: -0.574
local terms energy: -89.512133
where:
bonds (distance) C4'-P energy: -19.861
bonds (distance) P-C4' energy: -19.112
flat angles C4'-P-C4' energy: -17.938
flat angles P-C4'-P energy: -10.822
tors. eta vs tors. theta energy: -21.779
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 209
Temperature: 1.092857
Total energy: -318.613641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.613641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.662312 (E_RNA)
where:
Base-Base interactions energy: -230.339
where: short stacking energy: -90.424
Base-Backbone interact. energy: -0.469
local terms energy: -87.854802
where:
bonds (distance) C4'-P energy: -13.011
bonds (distance) P-C4' energy: -20.470
flat angles C4'-P-C4' energy: -22.021
flat angles P-C4'-P energy: -11.210
tors. eta vs tors. theta energy: -21.142
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 209
Temperature: 1.157143
Total energy: -316.619246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.619246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.727459 (E_RNA)
where:
Base-Base interactions energy: -224.687
where: short stacking energy: -95.605
Base-Backbone interact. energy: -0.638
local terms energy: -91.402494
where:
bonds (distance) C4'-P energy: -19.674
bonds (distance) P-C4' energy: -18.084
flat angles C4'-P-C4' energy: -18.082
flat angles P-C4'-P energy: -10.180
tors. eta vs tors. theta energy: -25.382
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 209
Temperature: 1.221429
Total energy: -302.552745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.552745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.593315 (E_RNA)
where:
Base-Base interactions energy: -227.304
where: short stacking energy: -94.072
Base-Backbone interact. energy: -0.286
local terms energy: -75.003409
where:
bonds (distance) C4'-P energy: -2.262
bonds (distance) P-C4' energy: -20.242
flat angles C4'-P-C4' energy: -16.902
flat angles P-C4'-P energy: -12.859
tors. eta vs tors. theta energy: -22.740
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 209
Temperature: 1.285714
Total energy: -299.735861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.735861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.894935 (E_RNA)
where:
Base-Base interactions energy: -212.824
where: short stacking energy: -81.769
Base-Backbone interact. energy: -0.331
local terms energy: -86.739701
where:
bonds (distance) C4'-P energy: -16.910
bonds (distance) P-C4' energy: -19.397
flat angles C4'-P-C4' energy: -17.892
flat angles P-C4'-P energy: -10.522
tors. eta vs tors. theta energy: -22.020
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -287.410288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.410288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.495471 (E_RNA)
where:
Base-Base interactions energy: -201.588
where: short stacking energy: -77.488
Base-Backbone interact. energy: -0.496
local terms energy: -85.410769
where:
bonds (distance) C4'-P energy: -15.825
bonds (distance) P-C4' energy: -18.919
flat angles C4'-P-C4' energy: -17.443
flat angles P-C4'-P energy: -13.785
tors. eta vs tors. theta energy: -19.440
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -350.853585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.853585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.900025 (E_RNA)
where:
Base-Base interactions energy: -253.824
where: short stacking energy: -92.196
Base-Backbone interact. energy: -0.217
local terms energy: -96.859084
where:
bonds (distance) C4'-P energy: -17.629
bonds (distance) P-C4' energy: -21.068
flat angles C4'-P-C4' energy: -22.593
flat angles P-C4'-P energy: -13.405
tors. eta vs tors. theta energy: -22.164
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 210
Temperature: 0.964286
Total energy: -326.331625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.331625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.336504 (E_RNA)
where:
Base-Base interactions energy: -231.160
where: short stacking energy: -93.443
Base-Backbone interact. energy: 0.568
local terms energy: -95.744884
where:
bonds (distance) C4'-P energy: -18.858
bonds (distance) P-C4' energy: -20.992
flat angles C4'-P-C4' energy: -18.511
flat angles P-C4'-P energy: -12.350
tors. eta vs tors. theta energy: -25.034
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 210
Temperature: 1.028571
Total energy: -327.073941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.073941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.156473 (E_RNA)
where:
Base-Base interactions energy: -236.555
where: short stacking energy: -97.135
Base-Backbone interact. energy: 1.188
local terms energy: -91.789382
where:
bonds (distance) C4'-P energy: -17.777
bonds (distance) P-C4' energy: -17.661
flat angles C4'-P-C4' energy: -18.420
flat angles P-C4'-P energy: -15.122
tors. eta vs tors. theta energy: -22.809
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: 7
=====================================
Write number: 210
Temperature: 1.092857
Total energy: -312.996006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.996006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.124355 (E_RNA)
where:
Base-Base interactions energy: -221.457
where: short stacking energy: -83.134
Base-Backbone interact. energy: -0.543
local terms energy: -91.124763
where:
bonds (distance) C4'-P energy: -17.594
bonds (distance) P-C4' energy: -12.467
flat angles C4'-P-C4' energy: -23.335
flat angles P-C4'-P energy: -14.371
tors. eta vs tors. theta energy: -23.359
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: 5
=====================================
Write number: 210
Temperature: 1.157143
Total energy: -317.418478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.418478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.665872 (E_RNA)
where:
Base-Base interactions energy: -236.604
where: short stacking energy: -88.456
Base-Backbone interact. energy: -0.441
local terms energy: -80.621045
where:
bonds (distance) C4'-P energy: -15.576
bonds (distance) P-C4' energy: -19.661
flat angles C4'-P-C4' energy: -13.334
flat angles P-C4'-P energy: -10.091
tors. eta vs tors. theta energy: -21.959
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: 210
Temperature: 1.221429
Total energy: -299.885525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.885525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.885525 (E_RNA)
where:
Base-Base interactions energy: -219.231
where: short stacking energy: -88.908
Base-Backbone interact. energy: -0.198
local terms energy: -80.456275
where:
bonds (distance) C4'-P energy: -10.997
bonds (distance) P-C4' energy: -17.099
flat angles C4'-P-C4' energy: -17.807
flat angles P-C4'-P energy: -15.752
tors. eta vs tors. theta energy: -18.801
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: 7, replica: 4
=====================================
Write number: 210
Temperature: 1.285714
Total energy: -300.282219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.282219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.440152 (E_RNA)
where:
Base-Base interactions energy: -208.005
where: short stacking energy: -72.784
Base-Backbone interact. energy: -1.767
local terms energy: -90.667873
where:
bonds (distance) C4'-P energy: -20.217
bonds (distance) P-C4' energy: -20.873
flat angles C4'-P-C4' energy: -15.142
flat angles P-C4'-P energy: -16.258
tors. eta vs tors. theta energy: -18.178
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -290.441951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.441951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.865714 (E_RNA)
where:
Base-Base interactions energy: -198.122
where: short stacking energy: -72.526
Base-Backbone interact. energy: -0.353
local terms energy: -92.390459
where:
bonds (distance) C4'-P energy: -18.942
bonds (distance) P-C4' energy: -21.553
flat angles C4'-P-C4' energy: -16.310
flat angles P-C4'-P energy: -14.822
tors. eta vs tors. theta energy: -20.764
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: 1, replica: 1
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -341.845141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.845141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.979625 (E_RNA)
where:
Base-Base interactions energy: -242.547
where: short stacking energy: -95.553
Base-Backbone interact. energy: -0.174
local terms energy: -99.257890
where:
bonds (distance) C4'-P energy: -18.788
bonds (distance) P-C4' energy: -23.452
flat angles C4'-P-C4' energy: -20.096
flat angles P-C4'-P energy: -15.078
tors. eta vs tors. theta energy: -21.845
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: 211
Temperature: 0.964286
Total energy: -332.695949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.695949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.740567 (E_RNA)
where:
Base-Base interactions energy: -237.032
where: short stacking energy: -101.887
Base-Backbone interact. energy: -0.672
local terms energy: -95.037419
where:
bonds (distance) C4'-P energy: -16.018
bonds (distance) P-C4' energy: -16.663
flat angles C4'-P-C4' energy: -21.531
flat angles P-C4'-P energy: -17.908
tors. eta vs tors. theta energy: -22.917
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: 3
=====================================
Write number: 211
Temperature: 1.028571
Total energy: -334.159360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.159360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.256886 (E_RNA)
where:
Base-Base interactions energy: -235.574
where: short stacking energy: -96.718
Base-Backbone interact. energy: -1.150
local terms energy: -97.532447
where:
bonds (distance) C4'-P energy: -16.718
bonds (distance) P-C4' energy: -21.572
flat angles C4'-P-C4' energy: -18.621
flat angles P-C4'-P energy: -13.616
tors. eta vs tors. theta energy: -27.006
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: 211
Temperature: 1.092857
Total energy: -317.188086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.188086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.604432 (E_RNA)
where:
Base-Base interactions energy: -218.274
where: short stacking energy: -82.703
Base-Backbone interact. energy: -1.093
local terms energy: -98.237911
where:
bonds (distance) C4'-P energy: -14.549
bonds (distance) P-C4' energy: -19.703
flat angles C4'-P-C4' energy: -17.457
flat angles P-C4'-P energy: -19.382
tors. eta vs tors. theta energy: -27.147
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 211
Temperature: 1.157143
Total energy: -299.552578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.552578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.617177 (E_RNA)
where:
Base-Base interactions energy: -224.859
where: short stacking energy: -76.755
Base-Backbone interact. energy: -0.241
local terms energy: -74.517610
where:
bonds (distance) C4'-P energy: -12.438
bonds (distance) P-C4' energy: -15.343
flat angles C4'-P-C4' energy: -18.221
flat angles P-C4'-P energy: -12.292
tors. eta vs tors. theta energy: -16.223
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: 211
Temperature: 1.221429
Total energy: -305.964372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.964372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.252059 (E_RNA)
where:
Base-Base interactions energy: -219.739
where: short stacking energy: -85.530
Base-Backbone interact. energy: -0.269
local terms energy: -86.244076
where:
bonds (distance) C4'-P energy: -18.668
bonds (distance) P-C4' energy: -19.645
flat angles C4'-P-C4' energy: -14.674
flat angles P-C4'-P energy: -11.742
tors. eta vs tors. theta energy: -21.515
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: 6
=====================================
Write number: 211
Temperature: 1.285714
Total energy: -296.587111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.587111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.613720 (E_RNA)
where:
Base-Base interactions energy: -211.072
where: short stacking energy: -75.967
Base-Backbone interact. energy: 0.025
local terms energy: -85.567118
where:
bonds (distance) C4'-P energy: -18.462
bonds (distance) P-C4' energy: -22.172
flat angles C4'-P-C4' energy: -14.074
flat angles P-C4'-P energy: -12.645
tors. eta vs tors. theta energy: -18.214
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -269.243351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.243351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.531242 (E_RNA)
where:
Base-Base interactions energy: -191.600
where: short stacking energy: -77.768
Base-Backbone interact. energy: -0.310
local terms energy: -77.620879
where:
bonds (distance) C4'-P energy: -16.361
bonds (distance) P-C4' energy: -16.787
flat angles C4'-P-C4' energy: -17.841
flat angles P-C4'-P energy: -9.779
tors. eta vs tors. theta energy: -16.852
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: 212
Temperature: 0.900000
Total energy: -352.015359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.015359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.058717 (E_RNA)
where:
Base-Base interactions energy: -247.939
where: short stacking energy: -96.445
Base-Backbone interact. energy: -0.029
local terms energy: -104.090706
where:
bonds (distance) C4'-P energy: -19.777
bonds (distance) P-C4' energy: -22.024
flat angles C4'-P-C4' energy: -21.544
flat angles P-C4'-P energy: -14.587
tors. eta vs tors. theta energy: -26.159
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: 212
Temperature: 0.964286
Total energy: -327.398647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.398647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.401445 (E_RNA)
where:
Base-Base interactions energy: -231.499
where: short stacking energy: -86.892
Base-Backbone interact. energy: 1.187
local terms energy: -97.089641
where:
bonds (distance) C4'-P energy: -21.374
bonds (distance) P-C4' energy: -17.608
flat angles C4'-P-C4' energy: -24.232
flat angles P-C4'-P energy: -12.369
tors. eta vs tors. theta energy: -21.508
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: 5
=====================================
Write number: 212
Temperature: 1.028571
Total energy: -322.710472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.710472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.777443 (E_RNA)
where:
Base-Base interactions energy: -236.310
where: short stacking energy: -93.433
Base-Backbone interact. energy: -0.156
local terms energy: -86.311660
where:
bonds (distance) C4'-P energy: -14.012
bonds (distance) P-C4' energy: -13.833
flat angles C4'-P-C4' energy: -21.548
flat angles P-C4'-P energy: -13.906
tors. eta vs tors. theta energy: -23.012
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 212
Temperature: 1.092857
Total energy: -329.609306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.609306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.695187 (E_RNA)
where:
Base-Base interactions energy: -236.878
where: short stacking energy: -93.136
Base-Backbone interact. energy: 0.292
local terms energy: -93.109256
where:
bonds (distance) C4'-P energy: -17.492
bonds (distance) P-C4' energy: -16.959
flat angles C4'-P-C4' energy: -21.944
flat angles P-C4'-P energy: -14.607
tors. eta vs tors. theta energy: -22.107
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 212
Temperature: 1.157143
Total energy: -314.637956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.637956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.769241 (E_RNA)
where:
Base-Base interactions energy: -232.723
where: short stacking energy: -90.236
Base-Backbone interact. energy: -0.363
local terms energy: -81.682702
where:
bonds (distance) C4'-P energy: -12.600
bonds (distance) P-C4' energy: -13.842
flat angles C4'-P-C4' energy: -21.537
flat angles P-C4'-P energy: -11.481
tors. eta vs tors. theta energy: -22.223
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 212
Temperature: 1.221429
Total energy: -284.874055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.874055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.964454 (E_RNA)
where:
Base-Base interactions energy: -202.737
where: short stacking energy: -75.460
Base-Backbone interact. energy: 0.193
local terms energy: -82.420430
where:
bonds (distance) C4'-P energy: -19.464
bonds (distance) P-C4' energy: -17.696
flat angles C4'-P-C4' energy: -21.358
flat angles P-C4'-P energy: -6.719
tors. eta vs tors. theta energy: -17.184
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 212
Temperature: 1.285714
Total energy: -297.410582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.410582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.647128 (E_RNA)
where:
Base-Base interactions energy: -222.412
where: short stacking energy: -78.040
Base-Backbone interact. energy: -0.700
local terms energy: -74.535004
where:
bonds (distance) C4'-P energy: -10.658
bonds (distance) P-C4' energy: -15.065
flat angles C4'-P-C4' energy: -17.836
flat angles P-C4'-P energy: -15.529
tors. eta vs tors. theta energy: -15.446
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: 2
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -280.547011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.547011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.627842 (E_RNA)
where:
Base-Base interactions energy: -205.239
where: short stacking energy: -65.052
Base-Backbone interact. energy: -1.284
local terms energy: -74.105159
where:
bonds (distance) C4'-P energy: -21.194
bonds (distance) P-C4' energy: -12.287
flat angles C4'-P-C4' energy: -17.051
flat angles P-C4'-P energy: -8.680
tors. eta vs tors. theta energy: -14.893
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -347.242042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.242042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.250986 (E_RNA)
where:
Base-Base interactions energy: -251.335
where: short stacking energy: -104.897
Base-Backbone interact. energy: 0.251
local terms energy: -96.167921
where:
bonds (distance) C4'-P energy: -22.925
bonds (distance) P-C4' energy: -14.790
flat angles C4'-P-C4' energy: -20.238
flat angles P-C4'-P energy: -13.581
tors. eta vs tors. theta energy: -24.633
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: 5
=====================================
Write number: 213
Temperature: 0.964286
Total energy: -341.278764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.278764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.307652 (E_RNA)
where:
Base-Base interactions energy: -246.868
where: short stacking energy: -99.766
Base-Backbone interact. energy: -0.584
local terms energy: -93.855098
where:
bonds (distance) C4'-P energy: -16.151
bonds (distance) P-C4' energy: -19.759
flat angles C4'-P-C4' energy: -19.730
flat angles P-C4'-P energy: -15.274
tors. eta vs tors. theta energy: -22.941
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 213
Temperature: 1.028571
Total energy: -326.762429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.762429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.997946 (E_RNA)
where:
Base-Base interactions energy: -234.936
where: short stacking energy: -91.440
Base-Backbone interact. energy: -0.884
local terms energy: -91.177992
where:
bonds (distance) C4'-P energy: -15.430
bonds (distance) P-C4' energy: -19.363
flat angles C4'-P-C4' energy: -19.789
flat angles P-C4'-P energy: -8.409
tors. eta vs tors. theta energy: -28.187
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: 4
=====================================
Write number: 213
Temperature: 1.092857
Total energy: -320.960121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.960121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.281090 (E_RNA)
where:
Base-Base interactions energy: -235.863
where: short stacking energy: -95.145
Base-Backbone interact. energy: -0.392
local terms energy: -85.026070
where:
bonds (distance) C4'-P energy: -19.670
bonds (distance) P-C4' energy: -15.100
flat angles C4'-P-C4' energy: -14.428
flat angles P-C4'-P energy: -14.617
tors. eta vs tors. theta energy: -21.212
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 213
Temperature: 1.157143
Total energy: -315.563827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.563827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.781287 (E_RNA)
where:
Base-Base interactions energy: -224.185
where: short stacking energy: -86.848
Base-Backbone interact. energy: 0.786
local terms energy: -92.381556
where:
bonds (distance) C4'-P energy: -17.944
bonds (distance) P-C4' energy: -18.166
flat angles C4'-P-C4' energy: -19.275
flat angles P-C4'-P energy: -14.586
tors. eta vs tors. theta energy: -22.410
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: 6
=====================================
Write number: 213
Temperature: 1.221429
Total energy: -302.340647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.340647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.605806 (E_RNA)
where:
Base-Base interactions energy: -219.464
where: short stacking energy: -81.322
Base-Backbone interact. energy: -0.165
local terms energy: -82.977172
where:
bonds (distance) C4'-P energy: -15.220
bonds (distance) P-C4' energy: -15.026
flat angles C4'-P-C4' energy: -21.747
flat angles P-C4'-P energy: -11.670
tors. eta vs tors. theta energy: -19.314
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 213
Temperature: 1.285714
Total energy: -315.975878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.975878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.975878 (E_RNA)
where:
Base-Base interactions energy: -227.911
where: short stacking energy: -92.754
Base-Backbone interact. energy: -1.249
local terms energy: -86.815848
where:
bonds (distance) C4'-P energy: -15.217
bonds (distance) P-C4' energy: -14.068
flat angles C4'-P-C4' energy: -17.519
flat angles P-C4'-P energy: -13.854
tors. eta vs tors. theta energy: -26.158
Dist. restrs. and SS energy: 0.000 (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: 2
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -276.874149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.874149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.187157 (E_RNA)
where:
Base-Base interactions energy: -197.960
where: short stacking energy: -75.373
Base-Backbone interact. energy: -0.986
local terms energy: -78.241210
where:
bonds (distance) C4'-P energy: -9.972
bonds (distance) P-C4' energy: -19.681
flat angles C4'-P-C4' energy: -19.215
flat angles P-C4'-P energy: -10.943
tors. eta vs tors. theta energy: -18.431
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: 1, replica: 5
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -339.095753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.095753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.260927 (E_RNA)
where:
Base-Base interactions energy: -251.463
where: short stacking energy: -103.585
Base-Backbone interact. energy: 1.198
local terms energy: -88.996149
where:
bonds (distance) C4'-P energy: -20.466
bonds (distance) P-C4' energy: -19.751
flat angles C4'-P-C4' energy: -12.040
flat angles P-C4'-P energy: -11.400
tors. eta vs tors. theta energy: -25.338
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 214
Temperature: 0.964286
Total energy: -345.419367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.419367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.476350 (E_RNA)
where:
Base-Base interactions energy: -245.383
where: short stacking energy: -103.129
Base-Backbone interact. energy: -0.212
local terms energy: -99.881379
where:
bonds (distance) C4'-P energy: -18.792
bonds (distance) P-C4' energy: -16.943
flat angles C4'-P-C4' energy: -22.317
flat angles P-C4'-P energy: -16.570
tors. eta vs tors. theta energy: -25.259
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: 8
=====================================
Write number: 214
Temperature: 1.028571
Total energy: -332.450411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.450411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.460881 (E_RNA)
where:
Base-Base interactions energy: -229.676
where: short stacking energy: -95.599
Base-Backbone interact. energy: -0.559
local terms energy: -102.225042
where:
bonds (distance) C4'-P energy: -20.416
bonds (distance) P-C4' energy: -20.450
flat angles C4'-P-C4' energy: -18.890
flat angles P-C4'-P energy: -14.009
tors. eta vs tors. theta energy: -28.461
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: 214
Temperature: 1.092857
Total energy: -317.952885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.952885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.049431 (E_RNA)
where:
Base-Base interactions energy: -234.505
where: short stacking energy: -89.064
Base-Backbone interact. energy: 2.030
local terms energy: -85.574050
where:
bonds (distance) C4'-P energy: -14.159
bonds (distance) P-C4' energy: -19.614
flat angles C4'-P-C4' energy: -17.009
flat angles P-C4'-P energy: -16.922
tors. eta vs tors. theta energy: -17.869
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 214
Temperature: 1.157143
Total energy: -309.736201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.736201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.820930 (E_RNA)
where:
Base-Base interactions energy: -222.387
where: short stacking energy: -89.760
Base-Backbone interact. energy: -1.001
local terms energy: -86.432903
where:
bonds (distance) C4'-P energy: -16.282
bonds (distance) P-C4' energy: -18.001
flat angles C4'-P-C4' energy: -18.491
flat angles P-C4'-P energy: -12.824
tors. eta vs tors. theta energy: -20.835
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 214
Temperature: 1.221429
Total energy: -284.220644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.220644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.452699 (E_RNA)
where:
Base-Base interactions energy: -203.500
where: short stacking energy: -76.479
Base-Backbone interact. energy: -0.374
local terms energy: -80.578507
where:
bonds (distance) C4'-P energy: -14.773
bonds (distance) P-C4' energy: -20.140
flat angles C4'-P-C4' energy: -16.886
flat angles P-C4'-P energy: -13.375
tors. eta vs tors. theta energy: -15.404
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 214
Temperature: 1.285714
Total energy: -302.415717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.415717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.521956 (E_RNA)
where:
Base-Base interactions energy: -222.986
where: short stacking energy: -84.728
Base-Backbone interact. energy: -0.961
local terms energy: -78.575115
where:
bonds (distance) C4'-P energy: -12.534
bonds (distance) P-C4' energy: -16.192
flat angles C4'-P-C4' energy: -15.929
flat angles P-C4'-P energy: -10.670
tors. eta vs tors. theta energy: -23.251
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: 7
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -281.159319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.159319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.234818 (E_RNA)
where:
Base-Base interactions energy: -198.145
where: short stacking energy: -72.955
Base-Backbone interact. energy: -0.872
local terms energy: -82.217688
where:
bonds (distance) C4'-P energy: -13.784
bonds (distance) P-C4' energy: -18.407
flat angles C4'-P-C4' energy: -20.645
flat angles P-C4'-P energy: -9.418
tors. eta vs tors. theta energy: -19.964
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -353.260152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.260152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.357678 (E_RNA)
where:
Base-Base interactions energy: -253.535
where: short stacking energy: -101.028
Base-Backbone interact. energy: 0.596
local terms energy: -100.418519
where:
bonds (distance) C4'-P energy: -14.833
bonds (distance) P-C4' energy: -23.374
flat angles C4'-P-C4' energy: -22.541
flat angles P-C4'-P energy: -15.368
tors. eta vs tors. theta energy: -24.302
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 215
Temperature: 0.964286
Total energy: -335.981067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.981067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.118809 (E_RNA)
where:
Base-Base interactions energy: -239.819
where: short stacking energy: -99.878
Base-Backbone interact. energy: -2.099
local terms energy: -94.200324
where:
bonds (distance) C4'-P energy: -16.602
bonds (distance) P-C4' energy: -18.220
flat angles C4'-P-C4' energy: -21.759
flat angles P-C4'-P energy: -9.007
tors. eta vs tors. theta energy: -28.612
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 215
Temperature: 1.028571
Total energy: -342.719536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.719536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.885801 (E_RNA)
where:
Base-Base interactions energy: -239.464
where: short stacking energy: -87.327
Base-Backbone interact. energy: -0.407
local terms energy: -103.015376
where:
bonds (distance) C4'-P energy: -19.158
bonds (distance) P-C4' energy: -20.480
flat angles C4'-P-C4' energy: -24.335
flat angles P-C4'-P energy: -13.895
tors. eta vs tors. theta energy: -25.146
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: 4
=====================================
Write number: 215
Temperature: 1.092857
Total energy: -325.620839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.620839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.797849 (E_RNA)
where:
Base-Base interactions energy: -241.771
where: short stacking energy: -89.531
Base-Backbone interact. energy: -0.448
local terms energy: -83.578254
where:
bonds (distance) C4'-P energy: -16.577
bonds (distance) P-C4' energy: -16.474
flat angles C4'-P-C4' energy: -18.722
flat angles P-C4'-P energy: -12.742
tors. eta vs tors. theta energy: -19.064
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 215
Temperature: 1.157143
Total energy: -321.112323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.112323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.254709 (E_RNA)
where:
Base-Base interactions energy: -232.019
where: short stacking energy: -93.032
Base-Backbone interact. energy: 1.179
local terms energy: -90.415265
where:
bonds (distance) C4'-P energy: -17.170
bonds (distance) P-C4' energy: -14.268
flat angles C4'-P-C4' energy: -22.865
flat angles P-C4'-P energy: -12.419
tors. eta vs tors. theta energy: -23.693
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 215
Temperature: 1.221429
Total energy: -304.126036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.126036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.166056 (E_RNA)
where:
Base-Base interactions energy: -212.500
where: short stacking energy: -87.604
Base-Backbone interact. energy: -0.432
local terms energy: -91.234220
where:
bonds (distance) C4'-P energy: -19.833
bonds (distance) P-C4' energy: -18.455
flat angles C4'-P-C4' energy: -19.984
flat angles P-C4'-P energy: -11.281
tors. eta vs tors. theta energy: -21.681
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 215
Temperature: 1.285714
Total energy: -287.347542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.347542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.531640 (E_RNA)
where:
Base-Base interactions energy: -214.128
where: short stacking energy: -74.091
Base-Backbone interact. energy: -0.220
local terms energy: -73.183597
where:
bonds (distance) C4'-P energy: -13.038
bonds (distance) P-C4' energy: -10.036
flat angles C4'-P-C4' energy: -19.346
flat angles P-C4'-P energy: -12.099
tors. eta vs tors. theta energy: -18.664
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -285.916342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.916342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.599667 (E_RNA)
where:
Base-Base interactions energy: -198.972
where: short stacking energy: -76.939
Base-Backbone interact. energy: -0.414
local terms energy: -87.213788
where:
bonds (distance) C4'-P energy: -13.489
bonds (distance) P-C4' energy: -18.029
flat angles C4'-P-C4' energy: -21.046
flat angles P-C4'-P energy: -11.851
tors. eta vs tors. theta energy: -22.799
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -345.297704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.297704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.453974 (E_RNA)
where:
Base-Base interactions energy: -243.453
where: short stacking energy: -99.767
Base-Backbone interact. energy: -0.230
local terms energy: -101.771252
where:
bonds (distance) C4'-P energy: -18.605
bonds (distance) P-C4' energy: -21.328
flat angles C4'-P-C4' energy: -19.030
flat angles P-C4'-P energy: -19.145
tors. eta vs tors. theta energy: -23.664
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 216
Temperature: 0.964286
Total energy: -335.742869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.742869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.923498 (E_RNA)
where:
Base-Base interactions energy: -242.350
where: short stacking energy: -97.308
Base-Backbone interact. energy: 0.897
local terms energy: -94.470493
where:
bonds (distance) C4'-P energy: -15.302
bonds (distance) P-C4' energy: -18.945
flat angles C4'-P-C4' energy: -17.892
flat angles P-C4'-P energy: -16.953
tors. eta vs tors. theta energy: -25.378
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 216
Temperature: 1.028571
Total energy: -330.344779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.344779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.462985 (E_RNA)
where:
Base-Base interactions energy: -229.725
where: short stacking energy: -90.747
Base-Backbone interact. energy: -0.273
local terms energy: -100.465592
where:
bonds (distance) C4'-P energy: -18.710
bonds (distance) P-C4' energy: -21.063
flat angles C4'-P-C4' energy: -20.476
flat angles P-C4'-P energy: -17.529
tors. eta vs tors. theta energy: -22.687
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 216
Temperature: 1.092857
Total energy: -337.158572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.158572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.173866 (E_RNA)
where:
Base-Base interactions energy: -247.774
where: short stacking energy: -95.783
Base-Backbone interact. energy: -0.168
local terms energy: -89.231779
where:
bonds (distance) C4'-P energy: -13.403
bonds (distance) P-C4' energy: -16.397
flat angles C4'-P-C4' energy: -21.905
flat angles P-C4'-P energy: -11.871
tors. eta vs tors. theta energy: -25.656
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 216
Temperature: 1.157143
Total energy: -310.050156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.050156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.249103 (E_RNA)
where:
Base-Base interactions energy: -231.135
where: short stacking energy: -83.810
Base-Backbone interact. energy: -0.485
local terms energy: -78.628359
where:
bonds (distance) C4'-P energy: -11.240
bonds (distance) P-C4' energy: -14.513
flat angles C4'-P-C4' energy: -18.301
flat angles P-C4'-P energy: -14.650
tors. eta vs tors. theta energy: -19.925
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 216
Temperature: 1.221429
Total energy: -299.778578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.778578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.960283 (E_RNA)
where:
Base-Base interactions energy: -215.333
where: short stacking energy: -92.390
Base-Backbone interact. energy: -0.714
local terms energy: -83.913021
where:
bonds (distance) C4'-P energy: -11.220
bonds (distance) P-C4' energy: -18.775
flat angles C4'-P-C4' energy: -19.161
flat angles P-C4'-P energy: -13.590
tors. eta vs tors. theta energy: -21.166
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 216
Temperature: 1.285714
Total energy: -311.261420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.261420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.507536 (E_RNA)
where:
Base-Base interactions energy: -219.424
where: short stacking energy: -87.538
Base-Backbone interact. energy: -0.215
local terms energy: -91.868239
where:
bonds (distance) C4'-P energy: -19.058
bonds (distance) P-C4' energy: -21.873
flat angles C4'-P-C4' energy: -16.543
flat angles P-C4'-P energy: -9.270
tors. eta vs tors. theta energy: -25.125
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -286.987637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.987637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.196636 (E_RNA)
where:
Base-Base interactions energy: -202.437
where: short stacking energy: -77.742
Base-Backbone interact. energy: 0.258
local terms energy: -85.017956
where:
bonds (distance) C4'-P energy: -16.222
bonds (distance) P-C4' energy: -17.599
flat angles C4'-P-C4' energy: -17.589
flat angles P-C4'-P energy: -11.930
tors. eta vs tors. theta energy: -21.677
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: 1, replica: 5
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -347.177537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.177537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.254505 (E_RNA)
where:
Base-Base interactions energy: -242.614
where: short stacking energy: -95.156
Base-Backbone interact. energy: -0.535
local terms energy: -104.105674
where:
bonds (distance) C4'-P energy: -21.141
bonds (distance) P-C4' energy: -21.688
flat angles C4'-P-C4' energy: -21.626
flat angles P-C4'-P energy: -16.817
tors. eta vs tors. theta energy: -22.834
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: 4
=====================================
Write number: 217
Temperature: 0.964286
Total energy: -342.350769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.350769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.391338 (E_RNA)
where:
Base-Base interactions energy: -246.361
where: short stacking energy: -98.787
Base-Backbone interact. energy: -0.430
local terms energy: -95.600534
where:
bonds (distance) C4'-P energy: -17.977
bonds (distance) P-C4' energy: -21.524
flat angles C4'-P-C4' energy: -20.853
flat angles P-C4'-P energy: -11.781
tors. eta vs tors. theta energy: -23.465
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 217
Temperature: 1.028571
Total energy: -332.847937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.847937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.019174 (E_RNA)
where:
Base-Base interactions energy: -243.976
where: short stacking energy: -89.955
Base-Backbone interact. energy: -0.441
local terms energy: -88.602548
where:
bonds (distance) C4'-P energy: -19.573
bonds (distance) P-C4' energy: -15.021
flat angles C4'-P-C4' energy: -19.447
flat angles P-C4'-P energy: -11.202
tors. eta vs tors. theta energy: -23.359
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: 1
=====================================
Write number: 217
Temperature: 1.092857
Total energy: -338.098198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.098198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.113355 (E_RNA)
where:
Base-Base interactions energy: -245.697
where: short stacking energy: -98.104
Base-Backbone interact. energy: 1.789
local terms energy: -94.205012
where:
bonds (distance) C4'-P energy: -17.703
bonds (distance) P-C4' energy: -17.302
flat angles C4'-P-C4' energy: -20.182
flat angles P-C4'-P energy: -11.744
tors. eta vs tors. theta energy: -27.274
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 217
Temperature: 1.157143
Total energy: -317.390349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.390349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.455022 (E_RNA)
where:
Base-Base interactions energy: -223.215
where: short stacking energy: -88.556
Base-Backbone interact. energy: -0.835
local terms energy: -93.405054
where:
bonds (distance) C4'-P energy: -17.537
bonds (distance) P-C4' energy: -17.809
flat angles C4'-P-C4' energy: -19.465
flat angles P-C4'-P energy: -14.526
tors. eta vs tors. theta energy: -24.069
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 217
Temperature: 1.221429
Total energy: -300.649422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.649422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.127655 (E_RNA)
where:
Base-Base interactions energy: -216.387
where: short stacking energy: -89.386
Base-Backbone interact. energy: 0.269
local terms energy: -85.009006
where:
bonds (distance) C4'-P energy: -20.402
bonds (distance) P-C4' energy: -16.519
flat angles C4'-P-C4' energy: -19.916
flat angles P-C4'-P energy: -8.175
tors. eta vs tors. theta energy: -19.997
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 217
Temperature: 1.285714
Total energy: -300.569884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.569884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.695205 (E_RNA)
where:
Base-Base interactions energy: -207.279
where: short stacking energy: -76.541
Base-Backbone interact. energy: -0.385
local terms energy: -93.031886
where:
bonds (distance) C4'-P energy: -18.412
bonds (distance) P-C4' energy: -20.380
flat angles C4'-P-C4' energy: -19.539
flat angles P-C4'-P energy: -9.981
tors. eta vs tors. theta energy: -24.720
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: 217
Temperature: 1.350000
Total energy: -291.101107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.101107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.414220 (E_RNA)
where:
Base-Base interactions energy: -216.806
where: short stacking energy: -89.098
Base-Backbone interact. energy: -1.001
local terms energy: -73.606842
where:
bonds (distance) C4'-P energy: -13.472
bonds (distance) P-C4' energy: -11.495
flat angles C4'-P-C4' energy: -17.919
flat angles P-C4'-P energy: -9.391
tors. eta vs tors. theta energy: -21.330
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: 1, replica: 4
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -348.567996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.567996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.575146 (E_RNA)
where:
Base-Base interactions energy: -244.862
where: short stacking energy: -104.914
Base-Backbone interact. energy: -0.281
local terms energy: -103.432412
where:
bonds (distance) C4'-P energy: -19.197
bonds (distance) P-C4' energy: -21.210
flat angles C4'-P-C4' energy: -22.117
flat angles P-C4'-P energy: -15.726
tors. eta vs tors. theta energy: -25.182
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: 218
Temperature: 0.964286
Total energy: -334.429257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.429257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.499205 (E_RNA)
where:
Base-Base interactions energy: -233.903
where: short stacking energy: -91.397
Base-Backbone interact. energy: -1.091
local terms energy: -99.505772
where:
bonds (distance) C4'-P energy: -22.746
bonds (distance) P-C4' energy: -19.117
flat angles C4'-P-C4' energy: -20.598
flat angles P-C4'-P energy: -14.280
tors. eta vs tors. theta energy: -22.765
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: 218
Temperature: 1.028571
Total energy: -340.306335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.306335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.476840 (E_RNA)
where:
Base-Base interactions energy: -248.558
where: short stacking energy: -97.550
Base-Backbone interact. energy: -0.946
local terms energy: -90.972798
where:
bonds (distance) C4'-P energy: -10.516
bonds (distance) P-C4' energy: -17.079
flat angles C4'-P-C4' energy: -20.344
flat angles P-C4'-P energy: -16.572
tors. eta vs tors. theta energy: -26.462
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: 8
=====================================
Write number: 218
Temperature: 1.092857
Total energy: -325.651873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.651873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.010098 (E_RNA)
where:
Base-Base interactions energy: -235.419
where: short stacking energy: -96.673
Base-Backbone interact. energy: -0.283
local terms energy: -90.307921
where:
bonds (distance) C4'-P energy: -13.875
bonds (distance) P-C4' energy: -16.598
flat angles C4'-P-C4' energy: -18.495
flat angles P-C4'-P energy: -15.828
tors. eta vs tors. theta energy: -25.513
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 218
Temperature: 1.157143
Total energy: -300.117460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.117460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.308180 (E_RNA)
where:
Base-Base interactions energy: -216.352
where: short stacking energy: -80.549
Base-Backbone interact. energy: -0.867
local terms energy: -83.088246
where:
bonds (distance) C4'-P energy: -14.325
bonds (distance) P-C4' energy: -19.371
flat angles C4'-P-C4' energy: -17.897
flat angles P-C4'-P energy: -14.916
tors. eta vs tors. theta energy: -16.578
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 218
Temperature: 1.221429
Total energy: -291.379602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.379602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.437997 (E_RNA)
where:
Base-Base interactions energy: -201.713
where: short stacking energy: -81.487
Base-Backbone interact. energy: 0.289
local terms energy: -90.013769
where:
bonds (distance) C4'-P energy: -17.444
bonds (distance) P-C4' energy: -17.486
flat angles C4'-P-C4' energy: -21.339
flat angles P-C4'-P energy: -14.675
tors. eta vs tors. theta energy: -19.071
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: 7
=====================================
Write number: 218
Temperature: 1.285714
Total energy: -291.670123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.670123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.688322 (E_RNA)
where:
Base-Base interactions energy: -208.074
where: short stacking energy: -75.368
Base-Backbone interact. energy: -0.912
local terms energy: -82.701520
where:
bonds (distance) C4'-P energy: -11.978
bonds (distance) P-C4' energy: -17.993
flat angles C4'-P-C4' energy: -19.813
flat angles P-C4'-P energy: -12.059
tors. eta vs tors. theta energy: -20.858
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -275.019730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.019730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.475307 (E_RNA)
where:
Base-Base interactions energy: -194.791
where: short stacking energy: -72.883
Base-Backbone interact. energy: 1.038
local terms energy: -81.721965
where:
bonds (distance) C4'-P energy: -16.929
bonds (distance) P-C4' energy: -16.529
flat angles C4'-P-C4' energy: -16.534
flat angles P-C4'-P energy: -15.179
tors. eta vs tors. theta energy: -16.550
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: 1, replica: 4
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -348.126893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.126893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.203003 (E_RNA)
where:
Base-Base interactions energy: -249.414
where: short stacking energy: -97.336
Base-Backbone interact. energy: -0.601
local terms energy: -98.187404
where:
bonds (distance) C4'-P energy: -18.888
bonds (distance) P-C4' energy: -19.621
flat angles C4'-P-C4' energy: -20.606
flat angles P-C4'-P energy: -16.684
tors. eta vs tors. theta energy: -22.388
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: 219
Temperature: 0.964286
Total energy: -351.828683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.828683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.042110 (E_RNA)
where:
Base-Base interactions energy: -254.241
where: short stacking energy: -98.111
Base-Backbone interact. energy: 1.193
local terms energy: -98.994354
where:
bonds (distance) C4'-P energy: -19.435
bonds (distance) P-C4' energy: -20.795
flat angles C4'-P-C4' energy: -18.750
flat angles P-C4'-P energy: -14.990
tors. eta vs tors. theta energy: -25.024
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 219
Temperature: 1.028571
Total energy: -337.018256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.018256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.215409 (E_RNA)
where:
Base-Base interactions energy: -247.751
where: short stacking energy: -95.175
Base-Backbone interact. energy: -0.050
local terms energy: -89.415178
where:
bonds (distance) C4'-P energy: -15.105
bonds (distance) P-C4' energy: -19.816
flat angles C4'-P-C4' energy: -16.379
flat angles P-C4'-P energy: -13.200
tors. eta vs tors. theta energy: -24.916
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: 2
=====================================
Write number: 219
Temperature: 1.092857
Total energy: -316.669392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.669392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.807612 (E_RNA)
where:
Base-Base interactions energy: -227.773
where: short stacking energy: -92.301
Base-Backbone interact. energy: -0.692
local terms energy: -88.342010
where:
bonds (distance) C4'-P energy: -19.020
bonds (distance) P-C4' energy: -19.202
flat angles C4'-P-C4' energy: -18.512
flat angles P-C4'-P energy: -8.292
tors. eta vs tors. theta energy: -23.316
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: 8
=====================================
Write number: 219
Temperature: 1.157143
Total energy: -318.691737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.691737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.717562 (E_RNA)
where:
Base-Base interactions energy: -220.462
where: short stacking energy: -84.293
Base-Backbone interact. energy: 0.563
local terms energy: -98.818194
where:
bonds (distance) C4'-P energy: -20.212
bonds (distance) P-C4' energy: -20.650
flat angles C4'-P-C4' energy: -22.438
flat angles P-C4'-P energy: -12.577
tors. eta vs tors. theta energy: -22.941
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 219
Temperature: 1.221429
Total energy: -295.093205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.093205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.311512 (E_RNA)
where:
Base-Base interactions energy: -209.336
where: short stacking energy: -75.525
Base-Backbone interact. energy: 2.116
local terms energy: -88.091526
where:
bonds (distance) C4'-P energy: -20.548
bonds (distance) P-C4' energy: -19.269
flat angles C4'-P-C4' energy: -18.571
flat angles P-C4'-P energy: -8.329
tors. eta vs tors. theta energy: -21.375
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: 6
=====================================
Write number: 219
Temperature: 1.285714
Total energy: -291.007294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.007294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.095515 (E_RNA)
where:
Base-Base interactions energy: -209.346
where: short stacking energy: -72.321
Base-Backbone interact. energy: 1.144
local terms energy: -82.893988
where:
bonds (distance) C4'-P energy: -13.597
bonds (distance) P-C4' energy: -22.170
flat angles C4'-P-C4' energy: -20.944
flat angles P-C4'-P energy: -9.893
tors. eta vs tors. theta energy: -16.291
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: 3
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -277.033342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.033342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.158180 (E_RNA)
where:
Base-Base interactions energy: -195.409
where: short stacking energy: -73.049
Base-Backbone interact. energy: -0.935
local terms energy: -80.814461
where:
bonds (distance) C4'-P energy: -12.783
bonds (distance) P-C4' energy: -17.511
flat angles C4'-P-C4' energy: -17.473
flat angles P-C4'-P energy: -15.367
tors. eta vs tors. theta energy: -17.680
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -355.562135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.562135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.601663 (E_RNA)
where:
Base-Base interactions energy: -251.416
where: short stacking energy: -98.532
Base-Backbone interact. energy: 0.247
local terms energy: -104.432523
where:
bonds (distance) C4'-P energy: -18.632
bonds (distance) P-C4' energy: -23.725
flat angles C4'-P-C4' energy: -21.665
flat angles P-C4'-P energy: -14.696
tors. eta vs tors. theta energy: -25.713
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 220
Temperature: 0.964286
Total energy: -336.787499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.787499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.835703 (E_RNA)
where:
Base-Base interactions energy: -251.846
where: short stacking energy: -95.450
Base-Backbone interact. energy: -0.239
local terms energy: -84.751258
where:
bonds (distance) C4'-P energy: -14.109
bonds (distance) P-C4' energy: -15.285
flat angles C4'-P-C4' energy: -21.201
flat angles P-C4'-P energy: -13.935
tors. eta vs tors. theta energy: -20.221
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: 220
Temperature: 1.028571
Total energy: -321.398724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.398724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.567053 (E_RNA)
where:
Base-Base interactions energy: -228.993
where: short stacking energy: -81.711
Base-Backbone interact. energy: -0.982
local terms energy: -91.592101
where:
bonds (distance) C4'-P energy: -18.134
bonds (distance) P-C4' energy: -18.508
flat angles C4'-P-C4' energy: -21.098
flat angles P-C4'-P energy: -15.154
tors. eta vs tors. theta energy: -18.698
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: 5
=====================================
Write number: 220
Temperature: 1.092857
Total energy: -324.633043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.633043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.673788 (E_RNA)
where:
Base-Base interactions energy: -230.411
where: short stacking energy: -80.607
Base-Backbone interact. energy: -0.052
local terms energy: -94.210908
where:
bonds (distance) C4'-P energy: -16.565
bonds (distance) P-C4' energy: -23.107
flat angles C4'-P-C4' energy: -18.996
flat angles P-C4'-P energy: -13.662
tors. eta vs tors. theta energy: -21.881
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 220
Temperature: 1.157143
Total energy: -325.132352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.132352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.257202 (E_RNA)
where:
Base-Base interactions energy: -231.936
where: short stacking energy: -91.246
Base-Backbone interact. energy: -0.891
local terms energy: -92.430004
where:
bonds (distance) C4'-P energy: -17.873
bonds (distance) P-C4' energy: -15.064
flat angles C4'-P-C4' energy: -23.251
flat angles P-C4'-P energy: -14.045
tors. eta vs tors. theta energy: -22.197
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: 220
Temperature: 1.221429
Total energy: -305.821262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.821262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.894357 (E_RNA)
where:
Base-Base interactions energy: -219.778
where: short stacking energy: -85.296
Base-Backbone interact. energy: -0.500
local terms energy: -85.616725
where:
bonds (distance) C4'-P energy: -12.940
bonds (distance) P-C4' energy: -18.027
flat angles C4'-P-C4' energy: -17.269
flat angles P-C4'-P energy: -15.823
tors. eta vs tors. theta energy: -21.557
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 220
Temperature: 1.285714
Total energy: -304.101148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.101148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.375405 (E_RNA)
where:
Base-Base interactions energy: -216.471
where: short stacking energy: -76.152
Base-Backbone interact. energy: -0.641
local terms energy: -87.263249
where:
bonds (distance) C4'-P energy: -13.526
bonds (distance) P-C4' energy: -16.116
flat angles C4'-P-C4' energy: -23.373
flat angles P-C4'-P energy: -13.465
tors. eta vs tors. theta energy: -20.783
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -277.370810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.370810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.370810 (E_RNA)
where:
Base-Base interactions energy: -199.633
where: short stacking energy: -70.897
Base-Backbone interact. energy: 1.187
local terms energy: -78.923992
where:
bonds (distance) C4'-P energy: -15.583
bonds (distance) P-C4' energy: -18.262
flat angles C4'-P-C4' energy: -16.200
flat angles P-C4'-P energy: -13.558
tors. eta vs tors. theta energy: -15.322
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -355.459597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.459597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.571418 (E_RNA)
where:
Base-Base interactions energy: -259.739
where: short stacking energy: -95.880
Base-Backbone interact. energy: 1.355
local terms energy: -97.186967
where:
bonds (distance) C4'-P energy: -16.107
bonds (distance) P-C4' energy: -22.305
flat angles C4'-P-C4' energy: -17.449
flat angles P-C4'-P energy: -14.773
tors. eta vs tors. theta energy: -26.553
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: 2
=====================================
Write number: 221
Temperature: 0.964286
Total energy: -344.242616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.242616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.293451 (E_RNA)
where:
Base-Base interactions energy: -244.474
where: short stacking energy: -101.807
Base-Backbone interact. energy: -1.113
local terms energy: -98.705920
where:
bonds (distance) C4'-P energy: -18.118
bonds (distance) P-C4' energy: -17.399
flat angles C4'-P-C4' energy: -22.887
flat angles P-C4'-P energy: -16.307
tors. eta vs tors. theta energy: -23.995
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: 4
=====================================
Write number: 221
Temperature: 1.028571
Total energy: -329.794049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.794049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.934575 (E_RNA)
where:
Base-Base interactions energy: -235.914
where: short stacking energy: -93.954
Base-Backbone interact. energy: -0.543
local terms energy: -93.477828
where:
bonds (distance) C4'-P energy: -20.386
bonds (distance) P-C4' energy: -20.008
flat angles C4'-P-C4' energy: -18.920
flat angles P-C4'-P energy: -13.748
tors. eta vs tors. theta energy: -20.415
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 221
Temperature: 1.092857
Total energy: -320.133358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.133358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.247923 (E_RNA)
where:
Base-Base interactions energy: -231.368
where: short stacking energy: -92.319
Base-Backbone interact. energy: -0.322
local terms energy: -88.557979
where:
bonds (distance) C4'-P energy: -19.106
bonds (distance) P-C4' energy: -18.006
flat angles C4'-P-C4' energy: -16.804
flat angles P-C4'-P energy: -10.583
tors. eta vs tors. theta energy: -24.059
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: 5
=====================================
Write number: 221
Temperature: 1.157143
Total energy: -312.048146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.048146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.381620 (E_RNA)
where:
Base-Base interactions energy: -226.062
where: short stacking energy: -79.269
Base-Backbone interact. energy: -0.684
local terms energy: -85.635400
where:
bonds (distance) C4'-P energy: -9.452
bonds (distance) P-C4' energy: -19.056
flat angles C4'-P-C4' energy: -21.825
flat angles P-C4'-P energy: -13.839
tors. eta vs tors. theta energy: -21.464
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: 8
=====================================
Write number: 221
Temperature: 1.221429
Total energy: -292.152229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.152229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.409560 (E_RNA)
where:
Base-Base interactions energy: -211.237
where: short stacking energy: -82.920
Base-Backbone interact. energy: -0.186
local terms energy: -80.986342
where:
bonds (distance) C4'-P energy: -17.695
bonds (distance) P-C4' energy: -15.301
flat angles C4'-P-C4' energy: -15.874
flat angles P-C4'-P energy: -12.524
tors. eta vs tors. theta energy: -19.592
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: 3
=====================================
Write number: 221
Temperature: 1.285714
Total energy: -288.068440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.068440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.248783 (E_RNA)
where:
Base-Base interactions energy: -200.254
where: short stacking energy: -81.218
Base-Backbone interact. energy: -1.057
local terms energy: -86.938357
where:
bonds (distance) C4'-P energy: -17.404
bonds (distance) P-C4' energy: -21.062
flat angles C4'-P-C4' energy: -16.054
flat angles P-C4'-P energy: -12.882
tors. eta vs tors. theta energy: -19.537
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: 6
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -275.769122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.769122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.895982 (E_RNA)
where:
Base-Base interactions energy: -194.708
where: short stacking energy: -72.632
Base-Backbone interact. energy: 1.285
local terms energy: -82.472556
where:
bonds (distance) C4'-P energy: -18.797
bonds (distance) P-C4' energy: -15.988
flat angles C4'-P-C4' energy: -18.963
flat angles P-C4'-P energy: -10.408
tors. eta vs tors. theta energy: -18.317
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: 1, replica: 1
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -360.600275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.600275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.634860 (E_RNA)
where:
Base-Base interactions energy: -261.213
where: short stacking energy: -110.054
Base-Backbone interact. energy: 0.501
local terms energy: -99.923276
where:
bonds (distance) C4'-P energy: -19.339
bonds (distance) P-C4' energy: -15.078
flat angles C4'-P-C4' energy: -21.937
flat angles P-C4'-P energy: -16.185
tors. eta vs tors. theta energy: -27.384
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: 222
Temperature: 0.964286
Total energy: -346.186345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.186345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.268720 (E_RNA)
where:
Base-Base interactions energy: -244.002
where: short stacking energy: -91.759
Base-Backbone interact. energy: -0.553
local terms energy: -101.713949
where:
bonds (distance) C4'-P energy: -22.064
bonds (distance) P-C4' energy: -18.502
flat angles C4'-P-C4' energy: -21.589
flat angles P-C4'-P energy: -13.431
tors. eta vs tors. theta energy: -26.128
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: 7
=====================================
Write number: 222
Temperature: 1.028571
Total energy: -336.162391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.162391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.275663 (E_RNA)
where:
Base-Base interactions energy: -248.719
where: short stacking energy: -98.614
Base-Backbone interact. energy: -0.617
local terms energy: -86.939909
where:
bonds (distance) C4'-P energy: -20.329
bonds (distance) P-C4' energy: -18.667
flat angles C4'-P-C4' energy: -16.362
flat angles P-C4'-P energy: -8.710
tors. eta vs tors. theta energy: -22.871
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: 222
Temperature: 1.092857
Total energy: -327.632945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.632945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.711570 (E_RNA)
where:
Base-Base interactions energy: -237.349
where: short stacking energy: -90.784
Base-Backbone interact. energy: -1.000
local terms energy: -89.362826
where:
bonds (distance) C4'-P energy: -15.699
bonds (distance) P-C4' energy: -21.181
flat angles C4'-P-C4' energy: -17.884
flat angles P-C4'-P energy: -15.564
tors. eta vs tors. theta energy: -19.034
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 222
Temperature: 1.157143
Total energy: -306.040556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.040556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.132853 (E_RNA)
where:
Base-Base interactions energy: -220.423
where: short stacking energy: -80.838
Base-Backbone interact. energy: 0.514
local terms energy: -86.223273
where:
bonds (distance) C4'-P energy: -14.209
bonds (distance) P-C4' energy: -16.579
flat angles C4'-P-C4' energy: -19.815
flat angles P-C4'-P energy: -14.017
tors. eta vs tors. theta energy: -21.604
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: 5
=====================================
Write number: 222
Temperature: 1.221429
Total energy: -303.918823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.918823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.060067 (E_RNA)
where:
Base-Base interactions energy: -218.159
where: short stacking energy: -88.624
Base-Backbone interact. energy: -0.368
local terms energy: -85.533343
where:
bonds (distance) C4'-P energy: -15.802
bonds (distance) P-C4' energy: -17.281
flat angles C4'-P-C4' energy: -18.259
flat angles P-C4'-P energy: -12.119
tors. eta vs tors. theta energy: -22.072
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 222
Temperature: 1.285714
Total energy: -280.957419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.957419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.982466 (E_RNA)
where:
Base-Base interactions energy: -200.477
where: short stacking energy: -73.218
Base-Backbone interact. energy: -1.646
local terms energy: -78.859182
where:
bonds (distance) C4'-P energy: -14.518
bonds (distance) P-C4' energy: -15.437
flat angles C4'-P-C4' energy: -13.466
flat angles P-C4'-P energy: -16.829
tors. eta vs tors. theta energy: -18.609
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: 8, replica: 3
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -280.727544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.727544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.774589 (E_RNA)
where:
Base-Base interactions energy: -207.981
where: short stacking energy: -77.950
Base-Backbone interact. energy: -0.126
local terms energy: -72.667508
where:
bonds (distance) C4'-P energy: -12.624
bonds (distance) P-C4' energy: -9.976
flat angles C4'-P-C4' energy: -14.218
flat angles P-C4'-P energy: -17.018
tors. eta vs tors. theta energy: -18.831
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -351.899055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.899055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.005729 (E_RNA)
where:
Base-Base interactions energy: -252.783
where: short stacking energy: -104.833
Base-Backbone interact. energy: -0.648
local terms energy: -98.575226
where:
bonds (distance) C4'-P energy: -17.355
bonds (distance) P-C4' energy: -19.733
flat angles C4'-P-C4' energy: -18.152
flat angles P-C4'-P energy: -14.388
tors. eta vs tors. theta energy: -28.947
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: 7
=====================================
Write number: 223
Temperature: 0.964286
Total energy: -328.383706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.383706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.537605 (E_RNA)
where:
Base-Base interactions energy: -240.727
where: short stacking energy: -92.989
Base-Backbone interact. energy: 0.760
local terms energy: -88.571247
where:
bonds (distance) C4'-P energy: -16.586
bonds (distance) P-C4' energy: -18.164
flat angles C4'-P-C4' energy: -16.176
flat angles P-C4'-P energy: -15.127
tors. eta vs tors. theta energy: -22.518
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: 2
=====================================
Write number: 223
Temperature: 1.028571
Total energy: -332.422194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.422194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.432396 (E_RNA)
where:
Base-Base interactions energy: -246.353
where: short stacking energy: -97.498
Base-Backbone interact. energy: -0.834
local terms energy: -85.245964
where:
bonds (distance) C4'-P energy: -16.459
bonds (distance) P-C4' energy: -18.021
flat angles C4'-P-C4' energy: -21.246
flat angles P-C4'-P energy: -4.403
tors. eta vs tors. theta energy: -25.117
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 223
Temperature: 1.092857
Total energy: -308.716399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.716399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.748216 (E_RNA)
where:
Base-Base interactions energy: -219.653
where: short stacking energy: -89.462
Base-Backbone interact. energy: -0.587
local terms energy: -88.508611
where:
bonds (distance) C4'-P energy: -13.920
bonds (distance) P-C4' energy: -15.715
flat angles C4'-P-C4' energy: -18.656
flat angles P-C4'-P energy: -17.554
tors. eta vs tors. theta energy: -22.663
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: 223
Temperature: 1.157143
Total energy: -310.970305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.970305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.970305 (E_RNA)
where:
Base-Base interactions energy: -222.226
where: short stacking energy: -86.516
Base-Backbone interact. energy: -0.770
local terms energy: -87.973502
where:
bonds (distance) C4'-P energy: -16.321
bonds (distance) P-C4' energy: -19.438
flat angles C4'-P-C4' energy: -19.941
flat angles P-C4'-P energy: -12.495
tors. eta vs tors. theta energy: -19.779
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: 6, replica: 6
=====================================
Write number: 223
Temperature: 1.221429
Total energy: -301.184196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.184196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.275533 (E_RNA)
where:
Base-Base interactions energy: -216.720
where: short stacking energy: -90.756
Base-Backbone interact. energy: -0.381
local terms energy: -84.174367
where:
bonds (distance) C4'-P energy: -16.726
bonds (distance) P-C4' energy: -8.671
flat angles C4'-P-C4' energy: -21.508
flat angles P-C4'-P energy: -12.685
tors. eta vs tors. theta energy: -24.585
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: 5
=====================================
Write number: 223
Temperature: 1.285714
Total energy: -309.702925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.702925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.745486 (E_RNA)
where:
Base-Base interactions energy: -219.977
where: short stacking energy: -81.862
Base-Backbone interact. energy: -1.161
local terms energy: -88.607922
where:
bonds (distance) C4'-P energy: -18.071
bonds (distance) P-C4' energy: -18.615
flat angles C4'-P-C4' energy: -18.610
flat angles P-C4'-P energy: -14.908
tors. eta vs tors. theta energy: -18.404
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -273.979087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.979087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.317669 (E_RNA)
where:
Base-Base interactions energy: -187.299
where: short stacking energy: -65.486
Base-Backbone interact. energy: -0.486
local terms energy: -86.532895
where:
bonds (distance) C4'-P energy: -18.685
bonds (distance) P-C4' energy: -17.511
flat angles C4'-P-C4' energy: -16.280
flat angles P-C4'-P energy: -14.883
tors. eta vs tors. theta energy: -19.174
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -352.601952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.601952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.645334 (E_RNA)
where:
Base-Base interactions energy: -255.425
where: short stacking energy: -90.237
Base-Backbone interact. energy: 0.952
local terms energy: -98.171929
where:
bonds (distance) C4'-P energy: -20.944
bonds (distance) P-C4' energy: -22.251
flat angles C4'-P-C4' energy: -19.106
flat angles P-C4'-P energy: -15.970
tors. eta vs tors. theta energy: -19.901
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 224
Temperature: 0.964286
Total energy: -331.204498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.204498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.434388 (E_RNA)
where:
Base-Base interactions energy: -238.919
where: short stacking energy: -86.186
Base-Backbone interact. energy: -1.336
local terms energy: -91.179682
where:
bonds (distance) C4'-P energy: -19.302
bonds (distance) P-C4' energy: -20.014
flat angles C4'-P-C4' energy: -16.562
flat angles P-C4'-P energy: -16.010
tors. eta vs tors. theta energy: -19.292
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 224
Temperature: 1.028571
Total energy: -336.625345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.625345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.643647 (E_RNA)
where:
Base-Base interactions energy: -249.520
where: short stacking energy: -98.276
Base-Backbone interact. energy: -0.325
local terms energy: -86.798214
where:
bonds (distance) C4'-P energy: -10.284
bonds (distance) P-C4' energy: -19.490
flat angles C4'-P-C4' energy: -16.515
flat angles P-C4'-P energy: -13.415
tors. eta vs tors. theta energy: -27.093
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: 8
=====================================
Write number: 224
Temperature: 1.092857
Total energy: -315.486542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.486542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.518243 (E_RNA)
where:
Base-Base interactions energy: -234.491
where: short stacking energy: -94.165
Base-Backbone interact. energy: 1.061
local terms energy: -82.088611
where:
bonds (distance) C4'-P energy: -20.859
bonds (distance) P-C4' energy: -10.130
flat angles C4'-P-C4' energy: -15.508
flat angles P-C4'-P energy: -15.044
tors. eta vs tors. theta energy: -20.547
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: 6
=====================================
Write number: 224
Temperature: 1.157143
Total energy: -310.413101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.413101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.499107 (E_RNA)
where:
Base-Base interactions energy: -220.636
where: short stacking energy: -88.713
Base-Backbone interact. energy: -0.546
local terms energy: -89.317379
where:
bonds (distance) C4'-P energy: -14.337
bonds (distance) P-C4' energy: -19.094
flat angles C4'-P-C4' energy: -19.521
flat angles P-C4'-P energy: -11.728
tors. eta vs tors. theta energy: -24.639
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: 224
Temperature: 1.221429
Total energy: -311.003812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.003812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.328973 (E_RNA)
where:
Base-Base interactions energy: -217.245
where: short stacking energy: -90.765
Base-Backbone interact. energy: -1.220
local terms energy: -92.863794
where:
bonds (distance) C4'-P energy: -16.362
bonds (distance) P-C4' energy: -21.697
flat angles C4'-P-C4' energy: -23.156
flat angles P-C4'-P energy: -7.460
tors. eta vs tors. theta energy: -24.189
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: 5
=====================================
Write number: 224
Temperature: 1.285714
Total energy: -296.923201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.923201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.945729 (E_RNA)
where:
Base-Base interactions energy: -222.166
where: short stacking energy: -89.465
Base-Backbone interact. energy: -1.488
local terms energy: -73.292287
where:
bonds (distance) C4'-P energy: -12.905
bonds (distance) P-C4' energy: -18.955
flat angles C4'-P-C4' energy: -16.144
flat angles P-C4'-P energy: -8.769
tors. eta vs tors. theta energy: -16.519
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -266.700127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.700127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.091005 (E_RNA)
where:
Base-Base interactions energy: -186.110
where: short stacking energy: -72.474
Base-Backbone interact. energy: 1.280
local terms energy: -82.260970
where:
bonds (distance) C4'-P energy: -13.863
bonds (distance) P-C4' energy: -14.598
flat angles C4'-P-C4' energy: -19.497
flat angles P-C4'-P energy: -14.446
tors. eta vs tors. theta energy: -19.856
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: 1
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -352.218981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.218981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.242462 (E_RNA)
where:
Base-Base interactions energy: -251.548
where: short stacking energy: -99.478
Base-Backbone interact. energy: -0.824
local terms energy: -99.870939
where:
bonds (distance) C4'-P energy: -19.227
bonds (distance) P-C4' energy: -20.266
flat angles C4'-P-C4' energy: -20.121
flat angles P-C4'-P energy: -14.429
tors. eta vs tors. theta energy: -25.828
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: 225
Temperature: 0.964286
Total energy: -339.233317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.233317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.620452 (E_RNA)
where:
Base-Base interactions energy: -235.306
where: short stacking energy: -95.862
Base-Backbone interact. energy: -0.132
local terms energy: -104.181774
where:
bonds (distance) C4'-P energy: -20.005
bonds (distance) P-C4' energy: -22.066
flat angles C4'-P-C4' energy: -21.605
flat angles P-C4'-P energy: -12.627
tors. eta vs tors. theta energy: -27.880
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 225
Temperature: 1.028571
Total energy: -324.343698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.343698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.370025 (E_RNA)
where:
Base-Base interactions energy: -234.868
where: short stacking energy: -92.706
Base-Backbone interact. energy: -0.345
local terms energy: -89.157342
where:
bonds (distance) C4'-P energy: -10.674
bonds (distance) P-C4' energy: -20.127
flat angles C4'-P-C4' energy: -17.390
flat angles P-C4'-P energy: -17.610
tors. eta vs tors. theta energy: -23.356
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 225
Temperature: 1.092857
Total energy: -320.671703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.671703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.692744 (E_RNA)
where:
Base-Base interactions energy: -234.875
where: short stacking energy: -102.284
Base-Backbone interact. energy: 1.655
local terms energy: -87.472488
where:
bonds (distance) C4'-P energy: -16.781
bonds (distance) P-C4' energy: -18.526
flat angles C4'-P-C4' energy: -14.669
flat angles P-C4'-P energy: -12.088
tors. eta vs tors. theta energy: -25.408
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: 8
=====================================
Write number: 225
Temperature: 1.157143
Total energy: -314.344188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.344188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.486293 (E_RNA)
where:
Base-Base interactions energy: -223.093
where: short stacking energy: -87.924
Base-Backbone interact. energy: -0.365
local terms energy: -91.027721
where:
bonds (distance) C4'-P energy: -18.113
bonds (distance) P-C4' energy: -17.920
flat angles C4'-P-C4' energy: -18.446
flat angles P-C4'-P energy: -15.632
tors. eta vs tors. theta energy: -20.917
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 225
Temperature: 1.221429
Total energy: -300.033484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.033484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.139342 (E_RNA)
where:
Base-Base interactions energy: -215.786
where: short stacking energy: -83.598
Base-Backbone interact. energy: -0.540
local terms energy: -83.813466
where:
bonds (distance) C4'-P energy: -18.991
bonds (distance) P-C4' energy: -14.777
flat angles C4'-P-C4' energy: -17.839
flat angles P-C4'-P energy: -10.981
tors. eta vs tors. theta energy: -21.224
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: 5
=====================================
Write number: 225
Temperature: 1.285714
Total energy: -309.082008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.082008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.239193 (E_RNA)
where:
Base-Base interactions energy: -218.341
where: short stacking energy: -85.659
Base-Backbone interact. energy: 1.364
local terms energy: -92.262393
where:
bonds (distance) C4'-P energy: -15.290
bonds (distance) P-C4' energy: -21.423
flat angles C4'-P-C4' energy: -20.980
flat angles P-C4'-P energy: -10.922
tors. eta vs tors. theta energy: -23.648
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -280.172292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.172292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.176008 (E_RNA)
where:
Base-Base interactions energy: -202.963
where: short stacking energy: -76.377
Base-Backbone interact. energy: 0.078
local terms energy: -77.290965
where:
bonds (distance) C4'-P energy: -11.850
bonds (distance) P-C4' energy: -17.116
flat angles C4'-P-C4' energy: -13.773
flat angles P-C4'-P energy: -16.151
tors. eta vs tors. theta energy: -18.401
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -353.191339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.191339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.287842 (E_RNA)
where:
Base-Base interactions energy: -248.267
where: short stacking energy: -101.643
Base-Backbone interact. energy: 1.244
local terms energy: -106.264724
where:
bonds (distance) C4'-P energy: -19.235
bonds (distance) P-C4' energy: -21.281
flat angles C4'-P-C4' energy: -20.731
flat angles P-C4'-P energy: -15.111
tors. eta vs tors. theta energy: -29.907
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 226
Temperature: 0.964286
Total energy: -335.452621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.452621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.604957 (E_RNA)
where:
Base-Base interactions energy: -240.459
where: short stacking energy: -97.427
Base-Backbone interact. energy: -0.528
local terms energy: -94.617390
where:
bonds (distance) C4'-P energy: -18.466
bonds (distance) P-C4' energy: -16.540
flat angles C4'-P-C4' energy: -17.986
flat angles P-C4'-P energy: -13.667
tors. eta vs tors. theta energy: -27.958
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: 6
=====================================
Write number: 226
Temperature: 1.028571
Total energy: -326.790538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.790538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.367577 (E_RNA)
where:
Base-Base interactions energy: -230.657
where: short stacking energy: -91.953
Base-Backbone interact. energy: -0.135
local terms energy: -96.575686
where:
bonds (distance) C4'-P energy: -18.196
bonds (distance) P-C4' energy: -16.453
flat angles C4'-P-C4' energy: -22.341
flat angles P-C4'-P energy: -17.019
tors. eta vs tors. theta energy: -22.567
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 226
Temperature: 1.092857
Total energy: -314.763261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.763261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.078728 (E_RNA)
where:
Base-Base interactions energy: -222.990
where: short stacking energy: -86.033
Base-Backbone interact. energy: -0.604
local terms energy: -91.485017
where:
bonds (distance) C4'-P energy: -18.850
bonds (distance) P-C4' energy: -13.014
flat angles C4'-P-C4' energy: -17.832
flat angles P-C4'-P energy: -17.488
tors. eta vs tors. theta energy: -24.302
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 226
Temperature: 1.157143
Total energy: -312.210719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.210719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.264652 (E_RNA)
where:
Base-Base interactions energy: -222.156
where: short stacking energy: -92.880
Base-Backbone interact. energy: -0.447
local terms energy: -89.661761
where:
bonds (distance) C4'-P energy: -12.981
bonds (distance) P-C4' energy: -22.240
flat angles C4'-P-C4' energy: -17.620
flat angles P-C4'-P energy: -12.885
tors. eta vs tors. theta energy: -23.935
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: 4
=====================================
Write number: 226
Temperature: 1.221429
Total energy: -312.285752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.285752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.373909 (E_RNA)
where:
Base-Base interactions energy: -221.317
where: short stacking energy: -80.417
Base-Backbone interact. energy: -1.399
local terms energy: -89.658003
where:
bonds (distance) C4'-P energy: -17.149
bonds (distance) P-C4' energy: -17.535
flat angles C4'-P-C4' energy: -20.533
flat angles P-C4'-P energy: -12.252
tors. eta vs tors. theta energy: -22.188
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 226
Temperature: 1.285714
Total energy: -296.209647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.209647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.291804 (E_RNA)
where:
Base-Base interactions energy: -227.053
where: short stacking energy: -84.236
Base-Backbone interact. energy: -0.559
local terms energy: -68.679655
where:
bonds (distance) C4'-P energy: -8.061
bonds (distance) P-C4' energy: -14.479
flat angles C4'-P-C4' energy: -15.910
flat angles P-C4'-P energy: -12.119
tors. eta vs tors. theta energy: -18.110
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -297.459832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.459832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.719871 (E_RNA)
where:
Base-Base interactions energy: -220.333
where: short stacking energy: -84.396
Base-Backbone interact. energy: 1.701
local terms energy: -79.087369
where:
bonds (distance) C4'-P energy: -14.588
bonds (distance) P-C4' energy: -19.602
flat angles C4'-P-C4' energy: -17.741
flat angles P-C4'-P energy: -7.319
tors. eta vs tors. theta energy: -19.837
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: 1
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -356.866217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.866217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.966773 (E_RNA)
where:
Base-Base interactions energy: -256.357
where: short stacking energy: -105.588
Base-Backbone interact. energy: 1.264
local terms energy: -101.873816
where:
bonds (distance) C4'-P energy: -20.500
bonds (distance) P-C4' energy: -18.920
flat angles C4'-P-C4' energy: -21.386
flat angles P-C4'-P energy: -14.934
tors. eta vs tors. theta energy: -26.134
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: 227
Temperature: 0.964286
Total energy: -346.863256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.863256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.182944 (E_RNA)
where:
Base-Base interactions energy: -242.893
where: short stacking energy: -104.713
Base-Backbone interact. energy: -0.872
local terms energy: -103.418249
where:
bonds (distance) C4'-P energy: -19.513
bonds (distance) P-C4' energy: -22.026
flat angles C4'-P-C4' energy: -18.588
flat angles P-C4'-P energy: -16.456
tors. eta vs tors. theta energy: -26.835
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: 6
=====================================
Write number: 227
Temperature: 1.028571
Total energy: -322.903139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.903139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.002634 (E_RNA)
where:
Base-Base interactions energy: -238.960
where: short stacking energy: -91.606
Base-Backbone interact. energy: -0.185
local terms energy: -83.857891
where:
bonds (distance) C4'-P energy: -11.143
bonds (distance) P-C4' energy: -18.554
flat angles C4'-P-C4' energy: -19.146
flat angles P-C4'-P energy: -10.790
tors. eta vs tors. theta energy: -24.225
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 227
Temperature: 1.092857
Total energy: -319.094440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.094440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.139001 (E_RNA)
where:
Base-Base interactions energy: -236.831
where: short stacking energy: -82.356
Base-Backbone interact. energy: -0.356
local terms energy: -81.952409
where:
bonds (distance) C4'-P energy: -17.377
bonds (distance) P-C4' energy: -13.214
flat angles C4'-P-C4' energy: -20.977
flat angles P-C4'-P energy: -8.863
tors. eta vs tors. theta energy: -21.522
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: 7
=====================================
Write number: 227
Temperature: 1.157143
Total energy: -316.898234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.898234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.964287 (E_RNA)
where:
Base-Base interactions energy: -231.099
where: short stacking energy: -91.060
Base-Backbone interact. energy: -1.131
local terms energy: -84.734806
where:
bonds (distance) C4'-P energy: -14.580
bonds (distance) P-C4' energy: -17.312
flat angles C4'-P-C4' energy: -17.925
flat angles P-C4'-P energy: -13.058
tors. eta vs tors. theta energy: -21.859
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 227
Temperature: 1.221429
Total energy: -304.562373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.562373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.796178 (E_RNA)
where:
Base-Base interactions energy: -220.019
where: short stacking energy: -78.789
Base-Backbone interact. energy: -0.853
local terms energy: -83.923620
where:
bonds (distance) C4'-P energy: -19.235
bonds (distance) P-C4' energy: -17.321
flat angles C4'-P-C4' energy: -15.260
flat angles P-C4'-P energy: -16.284
tors. eta vs tors. theta energy: -15.824
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: 227
Temperature: 1.285714
Total energy: -309.180378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.180378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.242159 (E_RNA)
where:
Base-Base interactions energy: -228.209
where: short stacking energy: -86.809
Base-Backbone interact. energy: -0.280
local terms energy: -80.752244
where:
bonds (distance) C4'-P energy: -20.734
bonds (distance) P-C4' energy: -14.706
flat angles C4'-P-C4' energy: -11.674
flat angles P-C4'-P energy: -8.887
tors. eta vs tors. theta energy: -24.752
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: 3
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -286.734799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.734799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.905891 (E_RNA)
where:
Base-Base interactions energy: -208.259
where: short stacking energy: -81.784
Base-Backbone interact. energy: 1.031
local terms energy: -79.678192
where:
bonds (distance) C4'-P energy: -15.001
bonds (distance) P-C4' energy: -18.018
flat angles C4'-P-C4' energy: -13.791
flat angles P-C4'-P energy: -9.731
tors. eta vs tors. theta energy: -23.137
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -365.715410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.715410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.805739 (E_RNA)
where:
Base-Base interactions energy: -266.391
where: short stacking energy: -104.647
Base-Backbone interact. energy: 0.538
local terms energy: -99.953045
where:
bonds (distance) C4'-P energy: -20.291
bonds (distance) P-C4' energy: -18.488
flat angles C4'-P-C4' energy: -22.583
flat angles P-C4'-P energy: -16.494
tors. eta vs tors. theta energy: -22.096
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: 228
Temperature: 0.964286
Total energy: -340.059373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.059373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.094837 (E_RNA)
where:
Base-Base interactions energy: -240.514
where: short stacking energy: -102.386
Base-Backbone interact. energy: -1.144
local terms energy: -98.436422
where:
bonds (distance) C4'-P energy: -19.770
bonds (distance) P-C4' energy: -17.563
flat angles C4'-P-C4' energy: -20.652
flat angles P-C4'-P energy: -14.602
tors. eta vs tors. theta energy: -25.849
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: 6
=====================================
Write number: 228
Temperature: 1.028571
Total energy: -325.381307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.381307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.555065 (E_RNA)
where:
Base-Base interactions energy: -230.914
where: short stacking energy: -93.532
Base-Backbone interact. energy: 0.506
local terms energy: -95.146988
where:
bonds (distance) C4'-P energy: -15.918
bonds (distance) P-C4' energy: -15.428
flat angles C4'-P-C4' energy: -22.340
flat angles P-C4'-P energy: -16.050
tors. eta vs tors. theta energy: -25.412
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 228
Temperature: 1.092857
Total energy: -320.076942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.076942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.128838 (E_RNA)
where:
Base-Base interactions energy: -227.381
where: short stacking energy: -86.780
Base-Backbone interact. energy: -0.696
local terms energy: -92.051511
where:
bonds (distance) C4'-P energy: -17.620
bonds (distance) P-C4' energy: -19.568
flat angles C4'-P-C4' energy: -20.429
flat angles P-C4'-P energy: -11.728
tors. eta vs tors. theta energy: -22.706
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 228
Temperature: 1.157143
Total energy: -317.711992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.711992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.746741 (E_RNA)
where:
Base-Base interactions energy: -225.151
where: short stacking energy: -82.874
Base-Backbone interact. energy: -0.575
local terms energy: -92.020215
where:
bonds (distance) C4'-P energy: -15.492
bonds (distance) P-C4' energy: -20.446
flat angles C4'-P-C4' energy: -22.438
flat angles P-C4'-P energy: -11.681
tors. eta vs tors. theta energy: -21.963
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: 5
=====================================
Write number: 228
Temperature: 1.221429
Total energy: -294.417828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.417828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.526686 (E_RNA)
where:
Base-Base interactions energy: -213.330
where: short stacking energy: -84.693
Base-Backbone interact. energy: -0.190
local terms energy: -81.006659
where:
bonds (distance) C4'-P energy: -12.757
bonds (distance) P-C4' energy: -15.244
flat angles C4'-P-C4' energy: -17.454
flat angles P-C4'-P energy: -14.442
tors. eta vs tors. theta energy: -21.110
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: 3
=====================================
Write number: 228
Temperature: 1.285714
Total energy: -288.098873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.098873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.400099 (E_RNA)
where:
Base-Base interactions energy: -210.035
where: short stacking energy: -81.537
Base-Backbone interact. energy: 5.127
local terms energy: -83.491630
where:
bonds (distance) C4'-P energy: -17.902
bonds (distance) P-C4' energy: -20.781
flat angles C4'-P-C4' energy: -16.122
flat angles P-C4'-P energy: -8.171
tors. eta vs tors. theta energy: -20.517
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -298.844600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.844600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.047285 (E_RNA)
where:
Base-Base interactions energy: -219.669
where: short stacking energy: -88.817
Base-Backbone interact. energy: 1.103
local terms energy: -80.480822
where:
bonds (distance) C4'-P energy: -16.594
bonds (distance) P-C4' energy: -17.606
flat angles C4'-P-C4' energy: -11.138
flat angles P-C4'-P energy: -13.939
tors. eta vs tors. theta energy: -21.205
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -359.674804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.674804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.674804 (E_RNA)
where:
Base-Base interactions energy: -257.455
where: short stacking energy: -101.125
Base-Backbone interact. energy: -0.041
local terms energy: -102.179076
where:
bonds (distance) C4'-P energy: -21.621
bonds (distance) P-C4' energy: -17.162
flat angles C4'-P-C4' energy: -21.314
flat angles P-C4'-P energy: -17.155
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: 6
=====================================
Write number: 229
Temperature: 0.964286
Total energy: -334.288206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.288206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.288206 (E_RNA)
where:
Base-Base interactions energy: -237.278
where: short stacking energy: -93.142
Base-Backbone interact. energy: -0.406
local terms energy: -96.604065
where:
bonds (distance) C4'-P energy: -22.003
bonds (distance) P-C4' energy: -16.052
flat angles C4'-P-C4' energy: -19.130
flat angles P-C4'-P energy: -17.725
tors. eta vs tors. theta energy: -21.694
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 229
Temperature: 1.028571
Total energy: -325.331821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.331821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.502825 (E_RNA)
where:
Base-Base interactions energy: -230.545
where: short stacking energy: -95.910
Base-Backbone interact. energy: -0.471
local terms energy: -94.487330
where:
bonds (distance) C4'-P energy: -15.388
bonds (distance) P-C4' energy: -16.502
flat angles C4'-P-C4' energy: -17.359
flat angles P-C4'-P energy: -17.986
tors. eta vs tors. theta energy: -27.253
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 229
Temperature: 1.092857
Total energy: -321.821112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.821112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.945360 (E_RNA)
where:
Base-Base interactions energy: -233.665
where: short stacking energy: -99.269
Base-Backbone interact. energy: 0.833
local terms energy: -89.113285
where:
bonds (distance) C4'-P energy: -17.017
bonds (distance) P-C4' energy: -13.741
flat angles C4'-P-C4' energy: -21.829
flat angles P-C4'-P energy: -14.602
tors. eta vs tors. theta energy: -21.924
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 229
Temperature: 1.157143
Total energy: -314.243847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.243847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.350329 (E_RNA)
where:
Base-Base interactions energy: -221.176
where: short stacking energy: -90.081
Base-Backbone interact. energy: -1.520
local terms energy: -91.654630
where:
bonds (distance) C4'-P energy: -18.269
bonds (distance) P-C4' energy: -18.606
flat angles C4'-P-C4' energy: -20.581
flat angles P-C4'-P energy: -9.891
tors. eta vs tors. theta energy: -24.307
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 229
Temperature: 1.221429
Total energy: -314.259825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.259825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.525117 (E_RNA)
where:
Base-Base interactions energy: -228.820
where: short stacking energy: -90.499
Base-Backbone interact. energy: 1.544
local terms energy: -87.248898
where:
bonds (distance) C4'-P energy: -17.078
bonds (distance) P-C4' energy: -20.002
flat angles C4'-P-C4' energy: -14.455
flat angles P-C4'-P energy: -10.181
tors. eta vs tors. theta energy: -25.532
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 229
Temperature: 1.285714
Total energy: -299.008434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.008434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.181911 (E_RNA)
where:
Base-Base interactions energy: -210.617
where: short stacking energy: -71.304
Base-Backbone interact. energy: -1.021
local terms energy: -87.544340
where:
bonds (distance) C4'-P energy: -17.634
bonds (distance) P-C4' energy: -19.662
flat angles C4'-P-C4' energy: -18.999
flat angles P-C4'-P energy: -10.511
tors. eta vs tors. theta energy: -20.739
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: 229
Temperature: 1.350000
Total energy: -305.533501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.533501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.902828 (E_RNA)
where:
Base-Base interactions energy: -229.084
where: short stacking energy: -90.615
Base-Backbone interact. energy: -0.661
local terms energy: -76.157532
where:
bonds (distance) C4'-P energy: -17.923
bonds (distance) P-C4' energy: -12.219
flat angles C4'-P-C4' energy: -14.566
flat angles P-C4'-P energy: -11.382
tors. eta vs tors. theta energy: -20.068
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: 1, replica: 6
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -339.336547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.336547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.573585 (E_RNA)
where:
Base-Base interactions energy: -235.431
where: short stacking energy: -97.883
Base-Backbone interact. energy: 1.508
local terms energy: -105.651009
where:
bonds (distance) C4'-P energy: -21.251
bonds (distance) P-C4' energy: -21.341
flat angles C4'-P-C4' energy: -21.891
flat angles P-C4'-P energy: -15.816
tors. eta vs tors. theta energy: -25.352
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: 1
=====================================
Write number: 230
Temperature: 0.964286
Total energy: -352.391449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.391449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.478890 (E_RNA)
where:
Base-Base interactions energy: -248.089
where: short stacking energy: -95.147
Base-Backbone interact. energy: -0.415
local terms energy: -103.975228
where:
bonds (distance) C4'-P energy: -19.275
bonds (distance) P-C4' energy: -20.968
flat angles C4'-P-C4' energy: -21.752
flat angles P-C4'-P energy: -17.650
tors. eta vs tors. theta energy: -24.330
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: 230
Temperature: 1.028571
Total energy: -327.321807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.321807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.467318 (E_RNA)
where:
Base-Base interactions energy: -235.987
where: short stacking energy: -91.189
Base-Backbone interact. energy: -0.292
local terms energy: -91.188215
where:
bonds (distance) C4'-P energy: -15.728
bonds (distance) P-C4' energy: -22.691
flat angles C4'-P-C4' energy: -15.427
flat angles P-C4'-P energy: -14.689
tors. eta vs tors. theta energy: -22.652
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 230
Temperature: 1.092857
Total energy: -314.506554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.506554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.638586 (E_RNA)
where:
Base-Base interactions energy: -225.036
where: short stacking energy: -90.383
Base-Backbone interact. energy: -0.789
local terms energy: -88.813246
where:
bonds (distance) C4'-P energy: -15.249
bonds (distance) P-C4' energy: -16.924
flat angles C4'-P-C4' energy: -23.584
flat angles P-C4'-P energy: -13.217
tors. eta vs tors. theta energy: -19.839
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 230
Temperature: 1.157143
Total energy: -326.828022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.828022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.969929 (E_RNA)
where:
Base-Base interactions energy: -232.514
where: short stacking energy: -90.384
Base-Backbone interact. energy: 2.365
local terms energy: -96.821478
where:
bonds (distance) C4'-P energy: -19.144
bonds (distance) P-C4' energy: -19.498
flat angles C4'-P-C4' energy: -18.883
flat angles P-C4'-P energy: -14.198
tors. eta vs tors. theta energy: -25.097
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 230
Temperature: 1.221429
Total energy: -291.466260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.466260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.594042 (E_RNA)
where:
Base-Base interactions energy: -206.356
where: short stacking energy: -92.951
Base-Backbone interact. energy: -0.731
local terms energy: -84.507689
where:
bonds (distance) C4'-P energy: -13.033
bonds (distance) P-C4' energy: -17.404
flat angles C4'-P-C4' energy: -20.506
flat angles P-C4'-P energy: -9.135
tors. eta vs tors. theta energy: -24.430
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 230
Temperature: 1.285714
Total energy: -293.658415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.658415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.714125 (E_RNA)
where:
Base-Base interactions energy: -202.270
where: short stacking energy: -74.313
Base-Backbone interact. energy: -0.407
local terms energy: -91.037022
where:
bonds (distance) C4'-P energy: -17.952
bonds (distance) P-C4' energy: -17.741
flat angles C4'-P-C4' energy: -18.396
flat angles P-C4'-P energy: -15.024
tors. eta vs tors. theta energy: -21.923
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -284.976798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.976798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.061851 (E_RNA)
where:
Base-Base interactions energy: -206.724
where: short stacking energy: -73.290
Base-Backbone interact. energy: -0.721
local terms energy: -77.615965
where:
bonds (distance) C4'-P energy: -13.447
bonds (distance) P-C4' energy: -21.890
flat angles C4'-P-C4' energy: -14.463
flat angles P-C4'-P energy: -7.855
tors. eta vs tors. theta energy: -19.961
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -348.322829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.322829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.375634 (E_RNA)
where:
Base-Base interactions energy: -245.636
where: short stacking energy: -100.552
Base-Backbone interact. energy: -1.109
local terms energy: -101.630235
where:
bonds (distance) C4'-P energy: -15.244
bonds (distance) P-C4' energy: -21.596
flat angles C4'-P-C4' energy: -21.546
flat angles P-C4'-P energy: -15.777
tors. eta vs tors. theta energy: -27.467
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 231
Temperature: 0.964286
Total energy: -338.755204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.755204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.806100 (E_RNA)
where:
Base-Base interactions energy: -244.464
where: short stacking energy: -97.595
Base-Backbone interact. energy: -1.077
local terms energy: -93.265710
where:
bonds (distance) C4'-P energy: -18.044
bonds (distance) P-C4' energy: -15.544
flat angles C4'-P-C4' energy: -18.183
flat angles P-C4'-P energy: -16.778
tors. eta vs tors. theta energy: -24.716
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: 231
Temperature: 1.028571
Total energy: -343.421089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.421089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.646378 (E_RNA)
where:
Base-Base interactions energy: -242.918
where: short stacking energy: -92.820
Base-Backbone interact. energy: 0.218
local terms energy: -100.946552
where:
bonds (distance) C4'-P energy: -21.914
bonds (distance) P-C4' energy: -12.888
flat angles C4'-P-C4' energy: -22.521
flat angles P-C4'-P energy: -18.536
tors. eta vs tors. theta energy: -25.087
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: 3
=====================================
Write number: 231
Temperature: 1.092857
Total energy: -331.878419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.878419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.988000 (E_RNA)
where:
Base-Base interactions energy: -234.476
where: short stacking energy: -92.349
Base-Backbone interact. energy: 0.254
local terms energy: -97.765348
where:
bonds (distance) C4'-P energy: -17.545
bonds (distance) P-C4' energy: -18.191
flat angles C4'-P-C4' energy: -21.898
flat angles P-C4'-P energy: -15.170
tors. eta vs tors. theta energy: -24.962
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 231
Temperature: 1.157143
Total energy: -302.270953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.270953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.751245 (E_RNA)
where:
Base-Base interactions energy: -204.268
where: short stacking energy: -83.715
Base-Backbone interact. energy: -1.096
local terms energy: -97.387818
where:
bonds (distance) C4'-P energy: -17.877
bonds (distance) P-C4' energy: -17.998
flat angles C4'-P-C4' energy: -19.601
flat angles P-C4'-P energy: -15.166
tors. eta vs tors. theta energy: -26.746
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: 6, replica: 8
=====================================
Write number: 231
Temperature: 1.221429
Total energy: -300.541615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.541615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.734678 (E_RNA)
where:
Base-Base interactions energy: -216.608
where: short stacking energy: -89.868
Base-Backbone interact. energy: -0.052
local terms energy: -84.074629
where:
bonds (distance) C4'-P energy: -16.561
bonds (distance) P-C4' energy: -15.113
flat angles C4'-P-C4' energy: -16.459
flat angles P-C4'-P energy: -16.021
tors. eta vs tors. theta energy: -19.921
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: 5
=====================================
Write number: 231
Temperature: 1.285714
Total energy: -285.518455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.518455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.692723 (E_RNA)
where:
Base-Base interactions energy: -206.611
where: short stacking energy: -77.401
Base-Backbone interact. energy: -0.289
local terms energy: -78.792427
where:
bonds (distance) C4'-P energy: -14.893
bonds (distance) P-C4' energy: -16.017
flat angles C4'-P-C4' energy: -17.982
flat angles P-C4'-P energy: -6.707
tors. eta vs tors. theta energy: -23.193
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -275.125744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.125744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.350659 (E_RNA)
where:
Base-Base interactions energy: -200.569
where: short stacking energy: -78.001
Base-Backbone interact. energy: -0.808
local terms energy: -73.972991
where:
bonds (distance) C4'-P energy: -17.571
bonds (distance) P-C4' energy: -15.455
flat angles C4'-P-C4' energy: -14.690
flat angles P-C4'-P energy: -8.794
tors. eta vs tors. theta energy: -17.464
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: 1, replica: 6
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -341.656050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.656050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.705524 (E_RNA)
where:
Base-Base interactions energy: -243.162
where: short stacking energy: -91.269
Base-Backbone interact. energy: -1.024
local terms energy: -97.519667
where:
bonds (distance) C4'-P energy: -19.061
bonds (distance) P-C4' energy: -18.978
flat angles C4'-P-C4' energy: -20.974
flat angles P-C4'-P energy: -15.044
tors. eta vs tors. theta energy: -23.463
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 232
Temperature: 0.964286
Total energy: -340.114701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.114701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.205704 (E_RNA)
where:
Base-Base interactions energy: -243.394
where: short stacking energy: -97.800
Base-Backbone interact. energy: -0.776
local terms energy: -96.035219
where:
bonds (distance) C4'-P energy: -13.928
bonds (distance) P-C4' energy: -20.201
flat angles C4'-P-C4' energy: -20.794
flat angles P-C4'-P energy: -13.687
tors. eta vs tors. theta energy: -27.425
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 232
Temperature: 1.028571
Total energy: -341.654330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.654330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.668114 (E_RNA)
where:
Base-Base interactions energy: -246.677
where: short stacking energy: -102.488
Base-Backbone interact. energy: -0.391
local terms energy: -94.600268
where:
bonds (distance) C4'-P energy: -19.443
bonds (distance) P-C4' energy: -16.778
flat angles C4'-P-C4' energy: -18.749
flat angles P-C4'-P energy: -12.974
tors. eta vs tors. theta energy: -26.656
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: 3
=====================================
Write number: 232
Temperature: 1.092857
Total energy: -334.302248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.302248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.482542 (E_RNA)
where:
Base-Base interactions energy: -240.748
where: short stacking energy: -94.642
Base-Backbone interact. energy: 0.311
local terms energy: -94.045262
where:
bonds (distance) C4'-P energy: -19.753
bonds (distance) P-C4' energy: -14.045
flat angles C4'-P-C4' energy: -20.198
flat angles P-C4'-P energy: -15.066
tors. eta vs tors. theta energy: -24.984
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: 8
=====================================
Write number: 232
Temperature: 1.157143
Total energy: -307.522980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.522980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.639656 (E_RNA)
where:
Base-Base interactions energy: -219.228
where: short stacking energy: -80.107
Base-Backbone interact. energy: -0.949
local terms energy: -87.462425
where:
bonds (distance) C4'-P energy: -18.160
bonds (distance) P-C4' energy: -18.427
flat angles C4'-P-C4' energy: -17.481
flat angles P-C4'-P energy: -14.039
tors. eta vs tors. theta energy: -19.356
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: 7
=====================================
Write number: 232
Temperature: 1.221429
Total energy: -305.093267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.093267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.144092 (E_RNA)
where:
Base-Base interactions energy: -222.531
where: short stacking energy: -79.737
Base-Backbone interact. energy: -0.574
local terms energy: -82.039270
where:
bonds (distance) C4'-P energy: -11.105
bonds (distance) P-C4' energy: -19.468
flat angles C4'-P-C4' energy: -19.149
flat angles P-C4'-P energy: -13.096
tors. eta vs tors. theta energy: -19.221
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: 232
Temperature: 1.285714
Total energy: -290.878743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.878743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.912233 (E_RNA)
where:
Base-Base interactions energy: -210.697
where: short stacking energy: -86.694
Base-Backbone interact. energy: -1.428
local terms energy: -78.787100
where:
bonds (distance) C4'-P energy: -15.329
bonds (distance) P-C4' energy: -11.096
flat angles C4'-P-C4' energy: -19.348
flat angles P-C4'-P energy: -14.503
tors. eta vs tors. theta energy: -18.511
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -293.574956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.574956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.732800 (E_RNA)
where:
Base-Base interactions energy: -205.261
where: short stacking energy: -81.518
Base-Backbone interact. energy: -0.429
local terms energy: -88.042408
where:
bonds (distance) C4'-P energy: -19.650
bonds (distance) P-C4' energy: -13.486
flat angles C4'-P-C4' energy: -19.340
flat angles P-C4'-P energy: -13.763
tors. eta vs tors. theta energy: -21.804
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: 1, replica: 6
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -349.655095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.655095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.675110 (E_RNA)
where:
Base-Base interactions energy: -254.639
where: short stacking energy: -100.800
Base-Backbone interact. energy: -0.620
local terms energy: -94.416069
where:
bonds (distance) C4'-P energy: -18.414
bonds (distance) P-C4' energy: -19.995
flat angles C4'-P-C4' energy: -21.206
flat angles P-C4'-P energy: -11.252
tors. eta vs tors. theta energy: -23.550
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 233
Temperature: 0.964286
Total energy: -353.389872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.389872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.427962 (E_RNA)
where:
Base-Base interactions energy: -252.117
where: short stacking energy: -93.846
Base-Backbone interact. energy: 0.358
local terms energy: -101.668771
where:
bonds (distance) C4'-P energy: -21.389
bonds (distance) P-C4' energy: -19.334
flat angles C4'-P-C4' energy: -22.329
flat angles P-C4'-P energy: -13.644
tors. eta vs tors. theta energy: -24.973
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: 233
Temperature: 1.028571
Total energy: -329.374159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.374159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.549654 (E_RNA)
where:
Base-Base interactions energy: -232.507
where: short stacking energy: -95.906
Base-Backbone interact. energy: -0.387
local terms energy: -96.655770
where:
bonds (distance) C4'-P energy: -14.027
bonds (distance) P-C4' energy: -18.069
flat angles C4'-P-C4' energy: -21.884
flat angles P-C4'-P energy: -17.252
tors. eta vs tors. theta energy: -25.424
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: 233
Temperature: 1.092857
Total energy: -338.723515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.723515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.918288 (E_RNA)
where:
Base-Base interactions energy: -244.639
where: short stacking energy: -98.039
Base-Backbone interact. energy: 0.495
local terms energy: -94.773514
where:
bonds (distance) C4'-P energy: -16.428
bonds (distance) P-C4' energy: -18.619
flat angles C4'-P-C4' energy: -21.374
flat angles P-C4'-P energy: -13.007
tors. eta vs tors. theta energy: -25.346
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 233
Temperature: 1.157143
Total energy: -301.463955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.463955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.495889 (E_RNA)
where:
Base-Base interactions energy: -214.219
where: short stacking energy: -78.838
Base-Backbone interact. energy: -0.597
local terms energy: -86.680527
where:
bonds (distance) C4'-P energy: -21.032
bonds (distance) P-C4' energy: -18.913
flat angles C4'-P-C4' energy: -16.055
flat angles P-C4'-P energy: -11.441
tors. eta vs tors. theta energy: -19.238
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: 7
=====================================
Write number: 233
Temperature: 1.221429
Total energy: -302.038331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.038331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.082287 (E_RNA)
where:
Base-Base interactions energy: -219.610
where: short stacking energy: -82.937
Base-Backbone interact. energy: -0.659
local terms energy: -81.814124
where:
bonds (distance) C4'-P energy: -9.128
bonds (distance) P-C4' energy: -20.042
flat angles C4'-P-C4' energy: -18.766
flat angles P-C4'-P energy: -14.283
tors. eta vs tors. theta energy: -19.595
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: 4
=====================================
Write number: 233
Temperature: 1.285714
Total energy: -292.740187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.740187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.882061 (E_RNA)
where:
Base-Base interactions energy: -212.295
where: short stacking energy: -86.348
Base-Backbone interact. energy: -1.111
local terms energy: -79.475887
where:
bonds (distance) C4'-P energy: -11.133
bonds (distance) P-C4' energy: -15.095
flat angles C4'-P-C4' energy: -19.962
flat angles P-C4'-P energy: -11.357
tors. eta vs tors. theta energy: -21.928
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: 8, replica: 5
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -274.972228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.972228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.016125 (E_RNA)
where:
Base-Base interactions energy: -199.122
where: short stacking energy: -66.703
Base-Backbone interact. energy: -0.559
local terms energy: -75.334633
where:
bonds (distance) C4'-P energy: -12.072
bonds (distance) P-C4' energy: -17.960
flat angles C4'-P-C4' energy: -22.001
flat angles P-C4'-P energy: -9.517
tors. eta vs tors. theta energy: -13.785
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -343.701453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.701453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.884743 (E_RNA)
where:
Base-Base interactions energy: -251.257
where: short stacking energy: -95.413
Base-Backbone interact. energy: -0.475
local terms energy: -92.152346
where:
bonds (distance) C4'-P energy: -20.331
bonds (distance) P-C4' energy: -20.929
flat angles C4'-P-C4' energy: -17.303
flat angles P-C4'-P energy: -11.941
tors. eta vs tors. theta energy: -21.648
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: 2, replica: 1
=====================================
Write number: 234
Temperature: 0.964286
Total energy: -347.126209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.126209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.197434 (E_RNA)
where:
Base-Base interactions energy: -249.504
where: short stacking energy: -98.618
Base-Backbone interact. energy: -0.525
local terms energy: -97.167804
where:
bonds (distance) C4'-P energy: -20.772
bonds (distance) P-C4' energy: -16.136
flat angles C4'-P-C4' energy: -21.443
flat angles P-C4'-P energy: -13.536
tors. eta vs tors. theta energy: -25.282
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: 234
Temperature: 1.028571
Total energy: -328.878107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.878107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.016762 (E_RNA)
where:
Base-Base interactions energy: -247.024
where: short stacking energy: -95.656
Base-Backbone interact. energy: 2.069
local terms energy: -84.062363
where:
bonds (distance) C4'-P energy: -12.894
bonds (distance) P-C4' energy: -16.682
flat angles C4'-P-C4' energy: -16.964
flat angles P-C4'-P energy: -14.780
tors. eta vs tors. theta energy: -22.742
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: 234
Temperature: 1.092857
Total energy: -322.246373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.246373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.251940 (E_RNA)
where:
Base-Base interactions energy: -223.024
where: short stacking energy: -88.795
Base-Backbone interact. energy: 0.635
local terms energy: -99.862979
where:
bonds (distance) C4'-P energy: -20.304
bonds (distance) P-C4' energy: -21.022
flat angles C4'-P-C4' energy: -21.046
flat angles P-C4'-P energy: -13.823
tors. eta vs tors. theta energy: -23.669
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: 7
=====================================
Write number: 234
Temperature: 1.157143
Total energy: -306.559640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.559640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.737640 (E_RNA)
where:
Base-Base interactions energy: -221.274
where: short stacking energy: -90.535
Base-Backbone interact. energy: -0.992
local terms energy: -84.471102
where:
bonds (distance) C4'-P energy: -17.413
bonds (distance) P-C4' energy: -19.386
flat angles C4'-P-C4' energy: -16.475
flat angles P-C4'-P energy: -6.680
tors. eta vs tors. theta energy: -24.518
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: 8
=====================================
Write number: 234
Temperature: 1.221429
Total energy: -304.831279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.831279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.937463 (E_RNA)
where:
Base-Base interactions energy: -221.827
where: short stacking energy: -80.929
Base-Backbone interact. energy: -0.696
local terms energy: -82.414911
where:
bonds (distance) C4'-P energy: -14.819
bonds (distance) P-C4' energy: -19.249
flat angles C4'-P-C4' energy: -21.237
flat angles P-C4'-P energy: -11.786
tors. eta vs tors. theta energy: -15.324
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: 234
Temperature: 1.285714
Total energy: -291.771607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.771607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.999381 (E_RNA)
where:
Base-Base interactions energy: -203.225
where: short stacking energy: -79.872
Base-Backbone interact. energy: -0.594
local terms energy: -88.180203
where:
bonds (distance) C4'-P energy: -23.628
bonds (distance) P-C4' energy: -15.864
flat angles C4'-P-C4' energy: -19.622
flat angles P-C4'-P energy: -11.411
tors. eta vs tors. theta energy: -17.655
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -290.260187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.260187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.440403 (E_RNA)
where:
Base-Base interactions energy: -207.831
where: short stacking energy: -69.472
Base-Backbone interact. energy: -0.159
local terms energy: -82.449821
where:
bonds (distance) C4'-P energy: -18.179
bonds (distance) P-C4' energy: -16.270
flat angles C4'-P-C4' energy: -16.741
flat angles P-C4'-P energy: -12.289
tors. eta vs tors. theta energy: -18.971
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -348.168826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.168826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.257496 (E_RNA)
where:
Base-Base interactions energy: -253.676
where: short stacking energy: -98.821
Base-Backbone interact. energy: -0.277
local terms energy: -94.304927
where:
bonds (distance) C4'-P energy: -14.034
bonds (distance) P-C4' energy: -19.279
flat angles C4'-P-C4' energy: -22.567
flat angles P-C4'-P energy: -14.439
tors. eta vs tors. theta energy: -23.986
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: 1
=====================================
Write number: 235
Temperature: 0.964286
Total energy: -348.251428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.251428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.333564 (E_RNA)
where:
Base-Base interactions energy: -253.042
where: short stacking energy: -99.571
Base-Backbone interact. energy: 1.245
local terms energy: -96.536116
where:
bonds (distance) C4'-P energy: -19.216
bonds (distance) P-C4' energy: -19.283
flat angles C4'-P-C4' energy: -22.861
flat angles P-C4'-P energy: -12.483
tors. eta vs tors. theta energy: -22.693
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: 235
Temperature: 1.028571
Total energy: -332.016377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.016377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.119478 (E_RNA)
where:
Base-Base interactions energy: -234.970
where: short stacking energy: -92.309
Base-Backbone interact. energy: 0.803
local terms energy: -97.953355
where:
bonds (distance) C4'-P energy: -21.814
bonds (distance) P-C4' energy: -22.074
flat angles C4'-P-C4' energy: -18.023
flat angles P-C4'-P energy: -13.575
tors. eta vs tors. theta energy: -22.468
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 235
Temperature: 1.092857
Total energy: -310.373796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.373796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.395428 (E_RNA)
where:
Base-Base interactions energy: -224.439
where: short stacking energy: -76.160
Base-Backbone interact. energy: -0.572
local terms energy: -85.383861
where:
bonds (distance) C4'-P energy: -19.251
bonds (distance) P-C4' energy: -20.956
flat angles C4'-P-C4' energy: -17.938
flat angles P-C4'-P energy: -13.678
tors. eta vs tors. theta energy: -13.561
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: 235
Temperature: 1.157143
Total energy: -321.535923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.535923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.832514 (E_RNA)
where:
Base-Base interactions energy: -218.696
where: short stacking energy: -97.151
Base-Backbone interact. energy: 1.546
local terms energy: -104.682350
where:
bonds (distance) C4'-P energy: -18.617
bonds (distance) P-C4' energy: -21.866
flat angles C4'-P-C4' energy: -22.292
flat angles P-C4'-P energy: -13.453
tors. eta vs tors. theta energy: -28.455
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: 4
=====================================
Write number: 235
Temperature: 1.221429
Total energy: -302.419537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.419537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.428901 (E_RNA)
where:
Base-Base interactions energy: -225.113
where: short stacking energy: -81.610
Base-Backbone interact. energy: 0.094
local terms energy: -77.409550
where:
bonds (distance) C4'-P energy: -14.462
bonds (distance) P-C4' energy: -17.176
flat angles C4'-P-C4' energy: -14.464
flat angles P-C4'-P energy: -10.549
tors. eta vs tors. theta energy: -20.759
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: 8
=====================================
Write number: 235
Temperature: 1.285714
Total energy: -306.650163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.650163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.801177 (E_RNA)
where:
Base-Base interactions energy: -221.523
where: short stacking energy: -89.483
Base-Backbone interact. energy: -0.522
local terms energy: -84.756305
where:
bonds (distance) C4'-P energy: -13.983
bonds (distance) P-C4' energy: -19.979
flat angles C4'-P-C4' energy: -17.205
flat angles P-C4'-P energy: -13.710
tors. eta vs tors. theta energy: -19.880
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -288.717233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.717233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.950609 (E_RNA)
where:
Base-Base interactions energy: -205.262
where: short stacking energy: -80.502
Base-Backbone interact. energy: -0.357
local terms energy: -83.331350
where:
bonds (distance) C4'-P energy: -18.970
bonds (distance) P-C4' energy: -18.999
flat angles C4'-P-C4' energy: -15.446
flat angles P-C4'-P energy: -11.716
tors. eta vs tors. theta energy: -18.201
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: 1
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -351.090503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.090503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.128095 (E_RNA)
where:
Base-Base interactions energy: -243.899
where: short stacking energy: -89.120
Base-Backbone interact. energy: 0.211
local terms energy: -107.440015
where:
bonds (distance) C4'-P energy: -19.810
bonds (distance) P-C4' energy: -19.879
flat angles C4'-P-C4' energy: -22.712
flat angles P-C4'-P energy: -18.024
tors. eta vs tors. theta energy: -27.014
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: 6
=====================================
Write number: 236
Temperature: 0.964286
Total energy: -330.943736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.943736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.105423 (E_RNA)
where:
Base-Base interactions energy: -236.137
where: short stacking energy: -90.121
Base-Backbone interact. energy: 0.643
local terms energy: -95.610682
where:
bonds (distance) C4'-P energy: -20.229
bonds (distance) P-C4' energy: -19.895
flat angles C4'-P-C4' energy: -21.812
flat angles P-C4'-P energy: -10.602
tors. eta vs tors. theta energy: -23.072
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 236
Temperature: 1.028571
Total energy: -331.399168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.399168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.571343 (E_RNA)
where:
Base-Base interactions energy: -237.972
where: short stacking energy: -90.069
Base-Backbone interact. energy: -0.199
local terms energy: -93.400675
where:
bonds (distance) C4'-P energy: -18.914
bonds (distance) P-C4' energy: -21.464
flat angles C4'-P-C4' energy: -18.111
flat angles P-C4'-P energy: -11.953
tors. eta vs tors. theta energy: -22.960
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 236
Temperature: 1.092857
Total energy: -315.384244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.384244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.398104 (E_RNA)
where:
Base-Base interactions energy: -232.432
where: short stacking energy: -89.745
Base-Backbone interact. energy: -0.554
local terms energy: -82.411961
where:
bonds (distance) C4'-P energy: -14.098
bonds (distance) P-C4' energy: -18.928
flat angles C4'-P-C4' energy: -14.727
flat angles P-C4'-P energy: -10.793
tors. eta vs tors. theta energy: -23.865
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 236
Temperature: 1.157143
Total energy: -324.159435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.159435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.219044 (E_RNA)
where:
Base-Base interactions energy: -234.013
where: short stacking energy: -85.688
Base-Backbone interact. energy: 0.218
local terms energy: -90.424124
where:
bonds (distance) C4'-P energy: -18.008
bonds (distance) P-C4' energy: -17.915
flat angles C4'-P-C4' energy: -15.273
flat angles P-C4'-P energy: -13.213
tors. eta vs tors. theta energy: -26.015
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 236
Temperature: 1.221429
Total energy: -299.569350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.569350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.628505 (E_RNA)
where:
Base-Base interactions energy: -217.083
where: short stacking energy: -84.091
Base-Backbone interact. energy: 0.123
local terms energy: -82.667942
where:
bonds (distance) C4'-P energy: -15.105
bonds (distance) P-C4' energy: -18.430
flat angles C4'-P-C4' energy: -15.070
flat angles P-C4'-P energy: -8.629
tors. eta vs tors. theta energy: -25.433
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 236
Temperature: 1.285714
Total energy: -299.512547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.512547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.716478 (E_RNA)
where:
Base-Base interactions energy: -215.463
where: short stacking energy: -86.966
Base-Backbone interact. energy: 0.302
local terms energy: -84.555644
where:
bonds (distance) C4'-P energy: -16.499
bonds (distance) P-C4' energy: -19.641
flat angles C4'-P-C4' energy: -17.827
flat angles P-C4'-P energy: -9.252
tors. eta vs tors. theta energy: -21.337
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -291.683073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.683073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.799887 (E_RNA)
where:
Base-Base interactions energy: -209.258
where: short stacking energy: -76.634
Base-Backbone interact. energy: -0.959
local terms energy: -81.582875
where:
bonds (distance) C4'-P energy: -16.946
bonds (distance) P-C4' energy: -14.328
flat angles C4'-P-C4' energy: -18.599
flat angles P-C4'-P energy: -11.174
tors. eta vs tors. theta energy: -20.535
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: 1
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -358.297112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.297112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.297112 (E_RNA)
where:
Base-Base interactions energy: -251.366
where: short stacking energy: -95.621
Base-Backbone interact. energy: -0.043
local terms energy: -106.887846
where:
bonds (distance) C4'-P energy: -23.599
bonds (distance) P-C4' energy: -20.344
flat angles C4'-P-C4' energy: -20.052
flat angles P-C4'-P energy: -14.539
tors. eta vs tors. theta energy: -28.353
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 237
Temperature: 0.964286
Total energy: -330.129389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.129389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.220558 (E_RNA)
where:
Base-Base interactions energy: -238.452
where: short stacking energy: -96.387
Base-Backbone interact. energy: -0.416
local terms energy: -91.352628
where:
bonds (distance) C4'-P energy: -17.895
bonds (distance) P-C4' energy: -16.561
flat angles C4'-P-C4' energy: -16.645
flat angles P-C4'-P energy: -16.686
tors. eta vs tors. theta energy: -23.566
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: 6
=====================================
Write number: 237
Temperature: 1.028571
Total energy: -321.423145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.423145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.718859 (E_RNA)
where:
Base-Base interactions energy: -236.268
where: short stacking energy: -92.605
Base-Backbone interact. energy: -1.029
local terms energy: -84.422213
where:
bonds (distance) C4'-P energy: -15.465
bonds (distance) P-C4' energy: -18.519
flat angles C4'-P-C4' energy: -14.902
flat angles P-C4'-P energy: -14.392
tors. eta vs tors. theta energy: -21.144
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: 4, replica: 3
=====================================
Write number: 237
Temperature: 1.092857
Total energy: -333.113413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.113413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.428110 (E_RNA)
where:
Base-Base interactions energy: -238.865
where: short stacking energy: -99.265
Base-Backbone interact. energy: -0.252
local terms energy: -94.310946
where:
bonds (distance) C4'-P energy: -19.608
bonds (distance) P-C4' energy: -16.155
flat angles C4'-P-C4' energy: -21.880
flat angles P-C4'-P energy: -12.991
tors. eta vs tors. theta energy: -23.676
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 237
Temperature: 1.157143
Total energy: -320.934477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.934477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.052604 (E_RNA)
where:
Base-Base interactions energy: -228.406
where: short stacking energy: -87.708
Base-Backbone interact. energy: -0.435
local terms energy: -92.211695
where:
bonds (distance) C4'-P energy: -15.803
bonds (distance) P-C4' energy: -18.381
flat angles C4'-P-C4' energy: -16.060
flat angles P-C4'-P energy: -16.306
tors. eta vs tors. theta energy: -25.661
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: 6, replica: 4
=====================================
Write number: 237
Temperature: 1.221429
Total energy: -291.478015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.478015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.695446 (E_RNA)
where:
Base-Base interactions energy: -219.460
where: short stacking energy: -82.724
Base-Backbone interact. energy: -1.112
local terms energy: -71.123477
where:
bonds (distance) C4'-P energy: -8.375
bonds (distance) P-C4' energy: -14.971
flat angles C4'-P-C4' energy: -14.180
flat angles P-C4'-P energy: -12.460
tors. eta vs tors. theta energy: -21.137
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: 8
=====================================
Write number: 237
Temperature: 1.285714
Total energy: -290.374618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.374618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.430820 (E_RNA)
where:
Base-Base interactions energy: -202.891
where: short stacking energy: -76.398
Base-Backbone interact. energy: -0.281
local terms energy: -87.259503
where:
bonds (distance) C4'-P energy: -14.622
bonds (distance) P-C4' energy: -15.226
flat angles C4'-P-C4' energy: -23.160
flat angles P-C4'-P energy: -13.959
tors. eta vs tors. theta energy: -20.292
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -277.586524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.586524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.018144 (E_RNA)
where:
Base-Base interactions energy: -195.296
where: short stacking energy: -69.208
Base-Backbone interact. energy: -0.220
local terms energy: -82.502351
where:
bonds (distance) C4'-P energy: -17.961
bonds (distance) P-C4' energy: -12.100
flat angles C4'-P-C4' energy: -15.260
flat angles P-C4'-P energy: -15.239
tors. eta vs tors. theta energy: -21.943
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: 2
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -340.497599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.497599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.634543 (E_RNA)
where:
Base-Base interactions energy: -246.755
where: short stacking energy: -93.731
Base-Backbone interact. energy: 0.335
local terms energy: -94.214652
where:
bonds (distance) C4'-P energy: -19.212
bonds (distance) P-C4' energy: -20.116
flat angles C4'-P-C4' energy: -20.936
flat angles P-C4'-P energy: -13.661
tors. eta vs tors. theta energy: -20.289
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: 1
=====================================
Write number: 238
Temperature: 0.964286
Total energy: -352.280435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.280435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.290495 (E_RNA)
where:
Base-Base interactions energy: -250.096
where: short stacking energy: -96.084
Base-Backbone interact. energy: 1.017
local terms energy: -103.211892
where:
bonds (distance) C4'-P energy: -21.011
bonds (distance) P-C4' energy: -17.391
flat angles C4'-P-C4' energy: -22.724
flat angles P-C4'-P energy: -15.165
tors. eta vs tors. theta energy: -26.920
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 238
Temperature: 1.028571
Total energy: -352.638494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.638494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.868825 (E_RNA)
where:
Base-Base interactions energy: -246.761
where: short stacking energy: -101.046
Base-Backbone interact. energy: 0.019
local terms energy: -106.126719
where:
bonds (distance) C4'-P energy: -21.557
bonds (distance) P-C4' energy: -22.725
flat angles C4'-P-C4' energy: -20.649
flat angles P-C4'-P energy: -14.216
tors. eta vs tors. theta energy: -26.980
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 238
Temperature: 1.092857
Total energy: -316.335061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.335061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.462200 (E_RNA)
where:
Base-Base interactions energy: -234.748
where: short stacking energy: -91.309
Base-Backbone interact. energy: -1.931
local terms energy: -79.783619
where:
bonds (distance) C4'-P energy: -12.478
bonds (distance) P-C4' energy: -17.040
flat angles C4'-P-C4' energy: -13.778
flat angles P-C4'-P energy: -12.390
tors. eta vs tors. theta energy: -24.097
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: 7
=====================================
Write number: 238
Temperature: 1.157143
Total energy: -310.885575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.885575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.100101 (E_RNA)
where:
Base-Base interactions energy: -215.849
where: short stacking energy: -87.387
Base-Backbone interact. energy: -0.341
local terms energy: -94.909765
where:
bonds (distance) C4'-P energy: -19.293
bonds (distance) P-C4' energy: -17.654
flat angles C4'-P-C4' energy: -18.800
flat angles P-C4'-P energy: -15.084
tors. eta vs tors. theta energy: -24.079
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 238
Temperature: 1.221429
Total energy: -298.308102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.308102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.443076 (E_RNA)
where:
Base-Base interactions energy: -208.253
where: short stacking energy: -79.803
Base-Backbone interact. energy: 0.371
local terms energy: -90.561157
where:
bonds (distance) C4'-P energy: -18.753
bonds (distance) P-C4' energy: -21.983
flat angles C4'-P-C4' energy: -16.725
flat angles P-C4'-P energy: -12.002
tors. eta vs tors. theta energy: -21.099
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 238
Temperature: 1.285714
Total energy: -286.231391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.231391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.371683 (E_RNA)
where:
Base-Base interactions energy: -213.363
where: short stacking energy: -72.388
Base-Backbone interact. energy: 0.431
local terms energy: -73.440279
where:
bonds (distance) C4'-P energy: -13.754
bonds (distance) P-C4' energy: -17.238
flat angles C4'-P-C4' energy: -14.221
flat angles P-C4'-P energy: -10.565
tors. eta vs tors. theta energy: -17.662
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -281.608741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.608741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.911256 (E_RNA)
where:
Base-Base interactions energy: -210.639
where: short stacking energy: -80.413
Base-Backbone interact. energy: -1.463
local terms energy: -69.808525
where:
bonds (distance) C4'-P energy: -9.984
bonds (distance) P-C4' energy: -19.513
flat angles C4'-P-C4' energy: -10.576
flat angles P-C4'-P energy: -12.371
tors. eta vs tors. theta energy: -17.365
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -342.821313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.821313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.850349 (E_RNA)
where:
Base-Base interactions energy: -238.038
where: short stacking energy: -100.044
Base-Backbone interact. energy: -1.296
local terms energy: -103.515839
where:
bonds (distance) C4'-P energy: -20.569
bonds (distance) P-C4' energy: -21.411
flat angles C4'-P-C4' energy: -24.680
flat angles P-C4'-P energy: -14.003
tors. eta vs tors. theta energy: -22.853
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 239
Temperature: 0.964286
Total energy: -343.811565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.811565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.811565 (E_RNA)
where:
Base-Base interactions energy: -248.133
where: short stacking energy: -93.787
Base-Backbone interact. energy: 1.340
local terms energy: -97.019478
where:
bonds (distance) C4'-P energy: -16.260
bonds (distance) P-C4' energy: -16.991
flat angles C4'-P-C4' energy: -21.589
flat angles P-C4'-P energy: -14.433
tors. eta vs tors. theta energy: -27.746
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 239
Temperature: 1.028571
Total energy: -339.232697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.232697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.369281 (E_RNA)
where:
Base-Base interactions energy: -237.355
where: short stacking energy: -93.157
Base-Backbone interact. energy: -0.797
local terms energy: -101.217299
where:
bonds (distance) C4'-P energy: -17.720
bonds (distance) P-C4' energy: -20.784
flat angles C4'-P-C4' energy: -22.165
flat angles P-C4'-P energy: -16.628
tors. eta vs tors. theta energy: -23.921
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 239
Temperature: 1.092857
Total energy: -319.389679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.389679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.414561 (E_RNA)
where:
Base-Base interactions energy: -224.122
where: short stacking energy: -89.227
Base-Backbone interact. energy: -0.213
local terms energy: -95.079402
where:
bonds (distance) C4'-P energy: -19.074
bonds (distance) P-C4' energy: -23.532
flat angles C4'-P-C4' energy: -18.364
flat angles P-C4'-P energy: -11.530
tors. eta vs tors. theta energy: -22.578
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: 7
=====================================
Write number: 239
Temperature: 1.157143
Total energy: -322.724233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.724233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.742939 (E_RNA)
where:
Base-Base interactions energy: -239.709
where: short stacking energy: -96.369
Base-Backbone interact. energy: -0.286
local terms energy: -82.747749
where:
bonds (distance) C4'-P energy: -14.533
bonds (distance) P-C4' energy: -16.073
flat angles C4'-P-C4' energy: -16.292
flat angles P-C4'-P energy: -12.597
tors. eta vs tors. theta energy: -23.253
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 239
Temperature: 1.221429
Total energy: -301.099554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.099554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.295884 (E_RNA)
where:
Base-Base interactions energy: -213.272
where: short stacking energy: -74.408
Base-Backbone interact. energy: -0.542
local terms energy: -87.482391
where:
bonds (distance) C4'-P energy: -19.986
bonds (distance) P-C4' energy: -19.002
flat angles C4'-P-C4' energy: -16.246
flat angles P-C4'-P energy: -10.803
tors. eta vs tors. theta energy: -21.445
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: 5
=====================================
Write number: 239
Temperature: 1.285714
Total energy: -294.415657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.415657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.415657 (E_RNA)
where:
Base-Base interactions energy: -212.033
where: short stacking energy: -78.301
Base-Backbone interact. energy: -0.375
local terms energy: -82.007514
where:
bonds (distance) C4'-P energy: -18.855
bonds (distance) P-C4' energy: -17.289
flat angles C4'-P-C4' energy: -16.984
flat angles P-C4'-P energy: -10.418
tors. eta vs tors. theta energy: -18.462
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: 8, replica: 8
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -284.933686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.933686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.009706 (E_RNA)
where:
Base-Base interactions energy: -207.502
where: short stacking energy: -77.755
Base-Backbone interact. energy: -0.613
local terms energy: -76.894529
where:
bonds (distance) C4'-P energy: -14.927
bonds (distance) P-C4' energy: -17.555
flat angles C4'-P-C4' energy: -14.925
flat angles P-C4'-P energy: -15.583
tors. eta vs tors. theta energy: -13.904
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -342.057267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.057267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.113983 (E_RNA)
where:
Base-Base interactions energy: -245.185
where: short stacking energy: -100.263
Base-Backbone interact. energy: -0.459
local terms energy: -96.470471
where:
bonds (distance) C4'-P energy: -14.830
bonds (distance) P-C4' energy: -19.192
flat angles C4'-P-C4' energy: -20.577
flat angles P-C4'-P energy: -17.219
tors. eta vs tors. theta energy: -24.653
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 240
Temperature: 0.964286
Total energy: -343.290255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.290255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.291574 (E_RNA)
where:
Base-Base interactions energy: -245.173
where: short stacking energy: -96.072
Base-Backbone interact. energy: -0.127
local terms energy: -97.991756
where:
bonds (distance) C4'-P energy: -16.681
bonds (distance) P-C4' energy: -19.764
flat angles C4'-P-C4' energy: -18.777
flat angles P-C4'-P energy: -14.925
tors. eta vs tors. theta energy: -27.844
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: 1
=====================================
Write number: 240
Temperature: 1.028571
Total energy: -343.632682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.632682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.697047 (E_RNA)
where:
Base-Base interactions energy: -244.193
where: short stacking energy: -99.605
Base-Backbone interact. energy: -0.146
local terms energy: -99.357365
where:
bonds (distance) C4'-P energy: -15.092
bonds (distance) P-C4' energy: -14.740
flat angles C4'-P-C4' energy: -22.421
flat angles P-C4'-P energy: -19.127
tors. eta vs tors. theta energy: -27.978
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: 240
Temperature: 1.092857
Total energy: -317.329367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.329367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.438629 (E_RNA)
where:
Base-Base interactions energy: -227.509
where: short stacking energy: -92.084
Base-Backbone interact. energy: -0.014
local terms energy: -89.915733
where:
bonds (distance) C4'-P energy: -18.609
bonds (distance) P-C4' energy: -17.985
flat angles C4'-P-C4' energy: -16.588
flat angles P-C4'-P energy: -13.839
tors. eta vs tors. theta energy: -22.894
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: 7
=====================================
Write number: 240
Temperature: 1.157143
Total energy: -310.328628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.328628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.507981 (E_RNA)
where:
Base-Base interactions energy: -229.813
where: short stacking energy: -89.833
Base-Backbone interact. energy: 0.185
local terms energy: -80.879786
where:
bonds (distance) C4'-P energy: -7.789
bonds (distance) P-C4' energy: -13.082
flat angles C4'-P-C4' energy: -19.111
flat angles P-C4'-P energy: -15.924
tors. eta vs tors. theta energy: -24.974
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 240
Temperature: 1.221429
Total energy: -308.928641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.928641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.966509 (E_RNA)
where:
Base-Base interactions energy: -227.316
where: short stacking energy: -88.130
Base-Backbone interact. energy: 0.308
local terms energy: -81.958476
where:
bonds (distance) C4'-P energy: -17.997
bonds (distance) P-C4' energy: -18.701
flat angles C4'-P-C4' energy: -16.044
flat angles P-C4'-P energy: -9.340
tors. eta vs tors. theta energy: -19.876
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: 5
=====================================
Write number: 240
Temperature: 1.285714
Total energy: -292.338564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.338564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.603596 (E_RNA)
where:
Base-Base interactions energy: -206.918
where: short stacking energy: -74.865
Base-Backbone interact. energy: -0.578
local terms energy: -85.107943
where:
bonds (distance) C4'-P energy: -15.406
bonds (distance) P-C4' energy: -17.684
flat angles C4'-P-C4' energy: -18.123
flat angles P-C4'-P energy: -14.757
tors. eta vs tors. theta energy: -19.138
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: 240
Temperature: 1.350000
Total energy: -267.965276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.965276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.097261 (E_RNA)
where:
Base-Base interactions energy: -189.429
where: short stacking energy: -69.127
Base-Backbone interact. energy: -0.369
local terms energy: -78.299018
where:
bonds (distance) C4'-P energy: -17.658
bonds (distance) P-C4' energy: -16.240
flat angles C4'-P-C4' energy: -16.110
flat angles P-C4'-P energy: -8.135
tors. eta vs tors. theta energy: -20.156
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: 1, replica: 2
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -345.967043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.967043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.997204 (E_RNA)
where:
Base-Base interactions energy: -239.841
where: short stacking energy: -102.448
Base-Backbone interact. energy: -0.710
local terms energy: -105.445394
where:
bonds (distance) C4'-P energy: -17.348
bonds (distance) P-C4' energy: -23.311
flat angles C4'-P-C4' energy: -21.166
flat angles P-C4'-P energy: -17.148
tors. eta vs tors. theta energy: -26.472
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 241
Temperature: 0.964286
Total energy: -349.599150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.599150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.619133 (E_RNA)
where:
Base-Base interactions energy: -255.295
where: short stacking energy: -99.017
Base-Backbone interact. energy: -0.751
local terms energy: -93.573145
where:
bonds (distance) C4'-P energy: -17.124
bonds (distance) P-C4' energy: -17.676
flat angles C4'-P-C4' energy: -22.250
flat angles P-C4'-P energy: -12.343
tors. eta vs tors. theta energy: -24.181
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: 3
=====================================
Write number: 241
Temperature: 1.028571
Total energy: -340.799663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.799663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.864778 (E_RNA)
where:
Base-Base interactions energy: -246.307
where: short stacking energy: -94.250
Base-Backbone interact. energy: 0.491
local terms energy: -95.048320
where:
bonds (distance) C4'-P energy: -16.496
bonds (distance) P-C4' energy: -20.958
flat angles C4'-P-C4' energy: -20.394
flat angles P-C4'-P energy: -15.536
tors. eta vs tors. theta energy: -21.664
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: 241
Temperature: 1.092857
Total energy: -311.561443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.561443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.651982 (E_RNA)
where:
Base-Base interactions energy: -220.217
where: short stacking energy: -85.667
Base-Backbone interact. energy: -0.761
local terms energy: -90.674044
where:
bonds (distance) C4'-P energy: -16.534
bonds (distance) P-C4' energy: -21.690
flat angles C4'-P-C4' energy: -19.228
flat angles P-C4'-P energy: -11.552
tors. eta vs tors. theta energy: -21.670
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 241
Temperature: 1.157143
Total energy: -304.520818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.520818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.632880 (E_RNA)
where:
Base-Base interactions energy: -215.002
where: short stacking energy: -76.698
Base-Backbone interact. energy: -0.220
local terms energy: -89.411026
where:
bonds (distance) C4'-P energy: -16.967
bonds (distance) P-C4' energy: -21.005
flat angles C4'-P-C4' energy: -19.684
flat angles P-C4'-P energy: -12.770
tors. eta vs tors. theta energy: -18.985
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 241
Temperature: 1.221429
Total energy: -298.852039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.852039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.054364 (E_RNA)
where:
Base-Base interactions energy: -216.026
where: short stacking energy: -84.481
Base-Backbone interact. energy: -0.406
local terms energy: -82.622464
where:
bonds (distance) C4'-P energy: -15.152
bonds (distance) P-C4' energy: -18.668
flat angles C4'-P-C4' energy: -20.098
flat angles P-C4'-P energy: -9.191
tors. eta vs tors. theta energy: -19.513
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 241
Temperature: 1.285714
Total energy: -303.190422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.190422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.344273 (E_RNA)
where:
Base-Base interactions energy: -212.901
where: short stacking energy: -86.052
Base-Backbone interact. energy: -1.315
local terms energy: -89.127691
where:
bonds (distance) C4'-P energy: -18.349
bonds (distance) P-C4' energy: -14.437
flat angles C4'-P-C4' energy: -15.596
flat angles P-C4'-P energy: -16.967
tors. eta vs tors. theta energy: -23.779
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: 8
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -287.981013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.981013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.080963 (E_RNA)
where:
Base-Base interactions energy: -205.088
where: short stacking energy: -75.421
Base-Backbone interact. energy: -0.486
local terms energy: -82.507514
where:
bonds (distance) C4'-P energy: -15.239
bonds (distance) P-C4' energy: -18.942
flat angles C4'-P-C4' energy: -15.733
flat angles P-C4'-P energy: -15.644
tors. eta vs tors. theta energy: -16.949
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -356.230229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.230229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.522446 (E_RNA)
where:
Base-Base interactions energy: -255.525
where: short stacking energy: -99.933
Base-Backbone interact. energy: -0.621
local terms energy: -100.376256
where:
bonds (distance) C4'-P energy: -16.362
bonds (distance) P-C4' energy: -20.337
flat angles C4'-P-C4' energy: -19.857
flat angles P-C4'-P energy: -16.582
tors. eta vs tors. theta energy: -27.239
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: 2
=====================================
Write number: 242
Temperature: 0.964286
Total energy: -336.417667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.417667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.446620 (E_RNA)
where:
Base-Base interactions energy: -239.576
where: short stacking energy: -90.053
Base-Backbone interact. energy: -0.204
local terms energy: -96.666744
where:
bonds (distance) C4'-P energy: -16.950
bonds (distance) P-C4' energy: -20.780
flat angles C4'-P-C4' energy: -19.995
flat angles P-C4'-P energy: -13.358
tors. eta vs tors. theta energy: -25.584
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: 242
Temperature: 1.028571
Total energy: -338.990908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.990908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.161165 (E_RNA)
where:
Base-Base interactions energy: -248.139
where: short stacking energy: -96.660
Base-Backbone interact. energy: -0.275
local terms energy: -90.747482
where:
bonds (distance) C4'-P energy: -19.418
bonds (distance) P-C4' energy: -15.391
flat angles C4'-P-C4' energy: -19.203
flat angles P-C4'-P energy: -12.643
tors. eta vs tors. theta energy: -24.093
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: 7
=====================================
Write number: 242
Temperature: 1.092857
Total energy: -323.164774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.164774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.242850 (E_RNA)
where:
Base-Base interactions energy: -221.919
where: short stacking energy: -90.380
Base-Backbone interact. energy: -0.416
local terms energy: -100.907826
where:
bonds (distance) C4'-P energy: -18.672
bonds (distance) P-C4' energy: -17.716
flat angles C4'-P-C4' energy: -21.849
flat angles P-C4'-P energy: -17.481
tors. eta vs tors. theta energy: -25.190
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: 242
Temperature: 1.157143
Total energy: -306.524498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.524498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.580967 (E_RNA)
where:
Base-Base interactions energy: -215.132
where: short stacking energy: -81.552
Base-Backbone interact. energy: -0.454
local terms energy: -90.995522
where:
bonds (distance) C4'-P energy: -20.046
bonds (distance) P-C4' energy: -19.590
flat angles C4'-P-C4' energy: -21.842
flat angles P-C4'-P energy: -10.249
tors. eta vs tors. theta energy: -19.270
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: 5
=====================================
Write number: 242
Temperature: 1.221429
Total energy: -313.805216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.805216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.925748 (E_RNA)
where:
Base-Base interactions energy: -228.810
where: short stacking energy: -87.530
Base-Backbone interact. energy: -0.317
local terms energy: -84.798416
where:
bonds (distance) C4'-P energy: -14.699
bonds (distance) P-C4' energy: -15.172
flat angles C4'-P-C4' energy: -20.354
flat angles P-C4'-P energy: -10.378
tors. eta vs tors. theta energy: -24.196
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 242
Temperature: 1.285714
Total energy: -298.499181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.499181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.996393 (E_RNA)
where:
Base-Base interactions energy: -213.047
where: short stacking energy: -87.679
Base-Backbone interact. energy: -0.173
local terms energy: -85.776485
where:
bonds (distance) C4'-P energy: -13.928
bonds (distance) P-C4' energy: -16.807
flat angles C4'-P-C4' energy: -20.175
flat angles P-C4'-P energy: -12.930
tors. eta vs tors. theta energy: -21.938
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -286.384109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.384109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.552372 (E_RNA)
where:
Base-Base interactions energy: -199.125
where: short stacking energy: -74.831
Base-Backbone interact. energy: -0.703
local terms energy: -86.723595
where:
bonds (distance) C4'-P energy: -19.372
bonds (distance) P-C4' energy: -18.479
flat angles C4'-P-C4' energy: -22.958
flat angles P-C4'-P energy: -10.279
tors. eta vs tors. theta energy: -15.635
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: 1
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -350.551329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.551329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.589720 (E_RNA)
where:
Base-Base interactions energy: -247.946
where: short stacking energy: -92.816
Base-Backbone interact. energy: -0.168
local terms energy: -102.475303
where:
bonds (distance) C4'-P energy: -20.527
bonds (distance) P-C4' energy: -22.316
flat angles C4'-P-C4' energy: -19.353
flat angles P-C4'-P energy: -13.741
tors. eta vs tors. theta energy: -26.539
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: 3
=====================================
Write number: 243
Temperature: 0.964286
Total energy: -354.167771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.167771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.252697 (E_RNA)
where:
Base-Base interactions energy: -257.089
where: short stacking energy: -99.441
Base-Backbone interact. energy: -0.105
local terms energy: -97.058447
where:
bonds (distance) C4'-P energy: -16.784
bonds (distance) P-C4' energy: -19.495
flat angles C4'-P-C4' energy: -21.591
flat angles P-C4'-P energy: -12.550
tors. eta vs tors. theta energy: -26.639
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: 2
=====================================
Write number: 243
Temperature: 1.028571
Total energy: -330.088285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.088285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.139445 (E_RNA)
where:
Base-Base interactions energy: -229.334
where: short stacking energy: -92.148
Base-Backbone interact. energy: -0.416
local terms energy: -100.389591
where:
bonds (distance) C4'-P energy: -18.913
bonds (distance) P-C4' energy: -20.192
flat angles C4'-P-C4' energy: -23.004
flat angles P-C4'-P energy: -14.508
tors. eta vs tors. theta energy: -23.773
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 243
Temperature: 1.092857
Total energy: -323.814986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.814986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.876905 (E_RNA)
where:
Base-Base interactions energy: -229.971
where: short stacking energy: -91.325
Base-Backbone interact. energy: 1.294
local terms energy: -95.199933
where:
bonds (distance) C4'-P energy: -17.465
bonds (distance) P-C4' energy: -20.115
flat angles C4'-P-C4' energy: -21.395
flat angles P-C4'-P energy: -12.603
tors. eta vs tors. theta energy: -23.623
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: 7
=====================================
Write number: 243
Temperature: 1.157143
Total energy: -305.150331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.150331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.297706 (E_RNA)
where:
Base-Base interactions energy: -211.285
where: short stacking energy: -84.259
Base-Backbone interact. energy: -0.622
local terms energy: -93.389842
where:
bonds (distance) C4'-P energy: -18.920
bonds (distance) P-C4' energy: -22.368
flat angles C4'-P-C4' energy: -18.034
flat angles P-C4'-P energy: -14.152
tors. eta vs tors. theta energy: -19.916
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 243
Temperature: 1.221429
Total energy: -309.872663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.872663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.996754 (E_RNA)
where:
Base-Base interactions energy: -229.746
where: short stacking energy: -88.839
Base-Backbone interact. energy: 0.372
local terms energy: -80.623276
where:
bonds (distance) C4'-P energy: -12.099
bonds (distance) P-C4' energy: -11.430
flat angles C4'-P-C4' energy: -21.203
flat angles P-C4'-P energy: -13.545
tors. eta vs tors. theta energy: -22.346
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: 8
=====================================
Write number: 243
Temperature: 1.285714
Total energy: -273.430304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.430304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.467993 (E_RNA)
where:
Base-Base interactions energy: -192.506
where: short stacking energy: -74.303
Base-Backbone interact. energy: -0.602
local terms energy: -80.359329
where:
bonds (distance) C4'-P energy: -16.523
bonds (distance) P-C4' energy: -20.764
flat angles C4'-P-C4' energy: -16.000
flat angles P-C4'-P energy: -11.267
tors. eta vs tors. theta energy: -15.806
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: 4
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -285.223418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.223418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.343516 (E_RNA)
where:
Base-Base interactions energy: -208.027
where: short stacking energy: -75.366
Base-Backbone interact. energy: -0.437
local terms energy: -76.879415
where:
bonds (distance) C4'-P energy: -13.718
bonds (distance) P-C4' energy: -17.949
flat angles C4'-P-C4' energy: -18.305
flat angles P-C4'-P energy: -10.435
tors. eta vs tors. theta energy: -16.473
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -353.668043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.668043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.761944 (E_RNA)
where:
Base-Base interactions energy: -251.062
where: short stacking energy: -102.064
Base-Backbone interact. energy: -0.420
local terms energy: -102.280626
where:
bonds (distance) C4'-P energy: -18.532
bonds (distance) P-C4' energy: -19.711
flat angles C4'-P-C4' energy: -21.484
flat angles P-C4'-P energy: -14.981
tors. eta vs tors. theta energy: -27.573
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 244
Temperature: 0.964286
Total energy: -345.530640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.530640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.569684 (E_RNA)
where:
Base-Base interactions energy: -244.261
where: short stacking energy: -94.017
Base-Backbone interact. energy: 0.116
local terms energy: -101.424945
where:
bonds (distance) C4'-P energy: -19.600
bonds (distance) P-C4' energy: -20.668
flat angles C4'-P-C4' energy: -21.566
flat angles P-C4'-P energy: -13.984
tors. eta vs tors. theta energy: -25.607
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 244
Temperature: 1.028571
Total energy: -325.547224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.547224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.636769 (E_RNA)
where:
Base-Base interactions energy: -231.839
where: short stacking energy: -98.331
Base-Backbone interact. energy: -0.577
local terms energy: -93.220979
where:
bonds (distance) C4'-P energy: -13.741
bonds (distance) P-C4' energy: -22.644
flat angles C4'-P-C4' energy: -19.767
flat angles P-C4'-P energy: -16.875
tors. eta vs tors. theta energy: -20.194
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: 244
Temperature: 1.092857
Total energy: -329.472290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.472290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.631147 (E_RNA)
where:
Base-Base interactions energy: -239.575
where: short stacking energy: -96.101
Base-Backbone interact. energy: -0.466
local terms energy: -89.590219
where:
bonds (distance) C4'-P energy: -18.051
bonds (distance) P-C4' energy: -13.272
flat angles C4'-P-C4' energy: -19.499
flat angles P-C4'-P energy: -14.973
tors. eta vs tors. theta energy: -23.796
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: 5
=====================================
Write number: 244
Temperature: 1.157143
Total energy: -300.756997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.756997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.999023 (E_RNA)
where:
Base-Base interactions energy: -212.941
where: short stacking energy: -78.756
Base-Backbone interact. energy: -1.179
local terms energy: -86.879183
where:
bonds (distance) C4'-P energy: -15.970
bonds (distance) P-C4' energy: -18.517
flat angles C4'-P-C4' energy: -18.461
flat angles P-C4'-P energy: -15.164
tors. eta vs tors. theta energy: -18.767
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 244
Temperature: 1.221429
Total energy: -290.807578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.807578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.968733 (E_RNA)
where:
Base-Base interactions energy: -204.386
where: short stacking energy: -80.760
Base-Backbone interact. energy: -0.269
local terms energy: -86.313465
where:
bonds (distance) C4'-P energy: -18.274
bonds (distance) P-C4' energy: -20.759
flat angles C4'-P-C4' energy: -13.472
flat angles P-C4'-P energy: -12.441
tors. eta vs tors. theta energy: -21.367
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 244
Temperature: 1.285714
Total energy: -289.179204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.179204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.184413 (E_RNA)
where:
Base-Base interactions energy: -201.792
where: short stacking energy: -85.000
Base-Backbone interact. energy: -0.702
local terms energy: -86.691147
where:
bonds (distance) C4'-P energy: -15.301
bonds (distance) P-C4' energy: -16.908
flat angles C4'-P-C4' energy: -17.674
flat angles P-C4'-P energy: -14.806
tors. eta vs tors. theta energy: -22.002
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -268.046500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.046500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.173474 (E_RNA)
where:
Base-Base interactions energy: -194.519
where: short stacking energy: -79.182
Base-Backbone interact. energy: -0.608
local terms energy: -73.046443
where:
bonds (distance) C4'-P energy: -16.214
bonds (distance) P-C4' energy: -15.312
flat angles C4'-P-C4' energy: -14.069
flat angles P-C4'-P energy: -11.485
tors. eta vs tors. theta energy: -15.967
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: 1, replica: 3
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -353.224355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.224355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.304041 (E_RNA)
where:
Base-Base interactions energy: -251.287
where: short stacking energy: -94.697
Base-Backbone interact. energy: 0.177
local terms energy: -102.194266
where:
bonds (distance) C4'-P energy: -18.038
bonds (distance) P-C4' energy: -20.591
flat angles C4'-P-C4' energy: -23.645
flat angles P-C4'-P energy: -15.133
tors. eta vs tors. theta energy: -24.788
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: 6
=====================================
Write number: 245
Temperature: 0.964286
Total energy: -329.923608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.923608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.983976 (E_RNA)
where:
Base-Base interactions energy: -237.708
where: short stacking energy: -92.760
Base-Backbone interact. energy: -0.581
local terms energy: -91.695218
where:
bonds (distance) C4'-P energy: -14.165
bonds (distance) P-C4' energy: -21.924
flat angles C4'-P-C4' energy: -20.142
flat angles P-C4'-P energy: -14.275
tors. eta vs tors. theta energy: -21.190
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 245
Temperature: 1.028571
Total energy: -342.308608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.308608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.443297 (E_RNA)
where:
Base-Base interactions energy: -237.568
where: short stacking energy: -100.541
Base-Backbone interact. energy: -0.509
local terms energy: -104.366815
where:
bonds (distance) C4'-P energy: -18.697
bonds (distance) P-C4' energy: -19.551
flat angles C4'-P-C4' energy: -20.233
flat angles P-C4'-P energy: -15.165
tors. eta vs tors. theta energy: -30.722
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: 2
=====================================
Write number: 245
Temperature: 1.092857
Total energy: -318.735504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.735504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.827825 (E_RNA)
where:
Base-Base interactions energy: -228.634
where: short stacking energy: -96.277
Base-Backbone interact. energy: -0.579
local terms energy: -89.615013
where:
bonds (distance) C4'-P energy: -15.511
bonds (distance) P-C4' energy: -19.916
flat angles C4'-P-C4' energy: -17.491
flat angles P-C4'-P energy: -15.325
tors. eta vs tors. theta energy: -21.372
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 245
Temperature: 1.157143
Total energy: -314.323318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.323318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.387238 (E_RNA)
where:
Base-Base interactions energy: -227.058
where: short stacking energy: -82.873
Base-Backbone interact. energy: -0.032
local terms energy: -87.297271
where:
bonds (distance) C4'-P energy: -19.741
bonds (distance) P-C4' energy: -15.900
flat angles C4'-P-C4' energy: -17.805
flat angles P-C4'-P energy: -11.932
tors. eta vs tors. theta energy: -21.919
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 245
Temperature: 1.221429
Total energy: -304.713528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.713528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.780850 (E_RNA)
where:
Base-Base interactions energy: -219.619
where: short stacking energy: -84.545
Base-Backbone interact. energy: 0.448
local terms energy: -85.610601
where:
bonds (distance) C4'-P energy: -21.028
bonds (distance) P-C4' energy: -13.004
flat angles C4'-P-C4' energy: -17.819
flat angles P-C4'-P energy: -15.509
tors. eta vs tors. theta energy: -18.251
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 245
Temperature: 1.285714
Total energy: -287.466652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.466652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.593827 (E_RNA)
where:
Base-Base interactions energy: -210.475
where: short stacking energy: -79.814
Base-Backbone interact. energy: 0.067
local terms energy: -77.185388
where:
bonds (distance) C4'-P energy: -17.157
bonds (distance) P-C4' energy: -12.147
flat angles C4'-P-C4' energy: -21.393
flat angles P-C4'-P energy: -8.197
tors. eta vs tors. theta energy: -18.291
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -282.685350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.685350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.809012 (E_RNA)
where:
Base-Base interactions energy: -199.046
where: short stacking energy: -79.913
Base-Backbone interact. energy: -1.070
local terms energy: -82.692521
where:
bonds (distance) C4'-P energy: -17.062
bonds (distance) P-C4' energy: -20.663
flat angles C4'-P-C4' energy: -18.730
flat angles P-C4'-P energy: -8.482
tors. eta vs tors. theta energy: -17.755
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: 246
Temperature: 0.900000
Total energy: -347.328783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.328783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.345639 (E_RNA)
where:
Base-Base interactions energy: -251.015
where: short stacking energy: -105.145
Base-Backbone interact. energy: -0.410
local terms energy: -95.920507
where:
bonds (distance) C4'-P energy: -19.870
bonds (distance) P-C4' energy: -17.057
flat angles C4'-P-C4' energy: -19.494
flat angles P-C4'-P energy: -15.127
tors. eta vs tors. theta energy: -24.373
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 246
Temperature: 0.964286
Total energy: -347.456522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.456522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.497001 (E_RNA)
where:
Base-Base interactions energy: -249.246
where: short stacking energy: -101.329
Base-Backbone interact. energy: 0.576
local terms energy: -98.827600
where:
bonds (distance) C4'-P energy: -19.025
bonds (distance) P-C4' energy: -21.098
flat angles C4'-P-C4' energy: -20.513
flat angles P-C4'-P energy: -15.049
tors. eta vs tors. theta energy: -23.143
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: 246
Temperature: 1.028571
Total energy: -338.005571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.005571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.179247 (E_RNA)
where:
Base-Base interactions energy: -238.629
where: short stacking energy: -94.013
Base-Backbone interact. energy: -0.784
local terms energy: -98.766526
where:
bonds (distance) C4'-P energy: -17.173
bonds (distance) P-C4' energy: -20.879
flat angles C4'-P-C4' energy: -22.274
flat angles P-C4'-P energy: -14.710
tors. eta vs tors. theta energy: -23.729
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: 246
Temperature: 1.092857
Total energy: -316.345869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.345869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.563201 (E_RNA)
where:
Base-Base interactions energy: -230.323
where: short stacking energy: -84.116
Base-Backbone interact. energy: -0.724
local terms energy: -85.516464
where:
bonds (distance) C4'-P energy: -15.841
bonds (distance) P-C4' energy: -20.030
flat angles C4'-P-C4' energy: -20.541
flat angles P-C4'-P energy: -11.580
tors. eta vs tors. theta energy: -17.525
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: 4
=====================================
Write number: 246
Temperature: 1.157143
Total energy: -292.319940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.319940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.367687 (E_RNA)
where:
Base-Base interactions energy: -205.281
where: short stacking energy: -79.093
Base-Backbone interact. energy: 0.295
local terms energy: -87.382171
where:
bonds (distance) C4'-P energy: -16.889
bonds (distance) P-C4' energy: -16.795
flat angles C4'-P-C4' energy: -20.435
flat angles P-C4'-P energy: -11.728
tors. eta vs tors. theta energy: -21.535
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: 5
=====================================
Write number: 246
Temperature: 1.221429
Total energy: -294.847307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.847307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.985352 (E_RNA)
where:
Base-Base interactions energy: -208.132
where: short stacking energy: -82.520
Base-Backbone interact. energy: -0.674
local terms energy: -86.179350
where:
bonds (distance) C4'-P energy: -15.696
bonds (distance) P-C4' energy: -19.681
flat angles C4'-P-C4' energy: -17.929
flat angles P-C4'-P energy: -8.779
tors. eta vs tors. theta energy: -24.094
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: 8
=====================================
Write number: 246
Temperature: 1.285714
Total energy: -296.254549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.254549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.281410 (E_RNA)
where:
Base-Base interactions energy: -215.721
where: short stacking energy: -82.925
Base-Backbone interact. energy: 0.110
local terms energy: -80.670704
where:
bonds (distance) C4'-P energy: -11.364
bonds (distance) P-C4' energy: -18.307
flat angles C4'-P-C4' energy: -18.849
flat angles P-C4'-P energy: -10.221
tors. eta vs tors. theta energy: -21.930
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -280.437452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.437452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.464086 (E_RNA)
where:
Base-Base interactions energy: -196.626
where: short stacking energy: -78.740
Base-Backbone interact. energy: -0.486
local terms energy: -83.351783
where:
bonds (distance) C4'-P energy: -18.508
bonds (distance) P-C4' energy: -15.453
flat angles C4'-P-C4' energy: -21.618
flat angles P-C4'-P energy: -11.198
tors. eta vs tors. theta energy: -16.574
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: 1, replica: 6
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -352.413859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.413859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.419235 (E_RNA)
where:
Base-Base interactions energy: -247.835
where: short stacking energy: -95.813
Base-Backbone interact. energy: -0.276
local terms energy: -104.307988
where:
bonds (distance) C4'-P energy: -20.028
bonds (distance) P-C4' energy: -21.389
flat angles C4'-P-C4' energy: -22.293
flat angles P-C4'-P energy: -14.817
tors. eta vs tors. theta energy: -25.782
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: 247
Temperature: 0.964286
Total energy: -349.577466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.577466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.585246 (E_RNA)
where:
Base-Base interactions energy: -252.894
where: short stacking energy: -104.506
Base-Backbone interact. energy: 0.592
local terms energy: -97.283300
where:
bonds (distance) C4'-P energy: -18.407
bonds (distance) P-C4' energy: -18.747
flat angles C4'-P-C4' energy: -19.128
flat angles P-C4'-P energy: -18.612
tors. eta vs tors. theta energy: -22.390
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 247
Temperature: 1.028571
Total energy: -333.768554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.768554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.922645 (E_RNA)
where:
Base-Base interactions energy: -235.148
where: short stacking energy: -98.838
Base-Backbone interact. energy: -0.524
local terms energy: -98.250812
where:
bonds (distance) C4'-P energy: -13.142
bonds (distance) P-C4' energy: -18.586
flat angles C4'-P-C4' energy: -22.220
flat angles P-C4'-P energy: -16.998
tors. eta vs tors. theta energy: -27.305
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 247
Temperature: 1.092857
Total energy: -322.679026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.679026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.705500 (E_RNA)
where:
Base-Base interactions energy: -237.028
where: short stacking energy: -86.168
Base-Backbone interact. energy: -0.365
local terms energy: -85.312680
where:
bonds (distance) C4'-P energy: -13.985
bonds (distance) P-C4' energy: -18.952
flat angles C4'-P-C4' energy: -18.620
flat angles P-C4'-P energy: -12.324
tors. eta vs tors. theta energy: -21.431
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: 247
Temperature: 1.157143
Total energy: -295.399813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.399813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.673828 (E_RNA)
where:
Base-Base interactions energy: -209.455
where: short stacking energy: -84.308
Base-Backbone interact. energy: -0.434
local terms energy: -85.784704
where:
bonds (distance) C4'-P energy: -14.300
bonds (distance) P-C4' energy: -16.476
flat angles C4'-P-C4' energy: -17.118
flat angles P-C4'-P energy: -17.143
tors. eta vs tors. theta energy: -20.748
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: 6, replica: 8
=====================================
Write number: 247
Temperature: 1.221429
Total energy: -323.560323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.560323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.582676 (E_RNA)
where:
Base-Base interactions energy: -237.460
where: short stacking energy: -89.624
Base-Backbone interact. energy: 2.013
local terms energy: -88.135701
where:
bonds (distance) C4'-P energy: -13.484
bonds (distance) P-C4' energy: -17.496
flat angles C4'-P-C4' energy: -18.396
flat angles P-C4'-P energy: -13.725
tors. eta vs tors. theta energy: -25.035
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 247
Temperature: 1.285714
Total energy: -279.434991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.434991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.546807 (E_RNA)
where:
Base-Base interactions energy: -200.610
where: short stacking energy: -76.821
Base-Backbone interact. energy: -0.877
local terms energy: -78.058827
where:
bonds (distance) C4'-P energy: -16.614
bonds (distance) P-C4' energy: -17.450
flat angles C4'-P-C4' energy: -16.823
flat angles P-C4'-P energy: -13.206
tors. eta vs tors. theta energy: -13.965
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -293.270185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.270185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.369109 (E_RNA)
where:
Base-Base interactions energy: -216.848
where: short stacking energy: -80.364
Base-Backbone interact. energy: 2.839
local terms energy: -79.360611
where:
bonds (distance) C4'-P energy: -17.290
bonds (distance) P-C4' energy: -12.870
flat angles C4'-P-C4' energy: -18.420
flat angles P-C4'-P energy: -12.611
tors. eta vs tors. theta energy: -18.170
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: 3
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -352.647992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.647992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.690389 (E_RNA)
where:
Base-Base interactions energy: -254.843
where: short stacking energy: -98.618
Base-Backbone interact. energy: -0.407
local terms energy: -97.439804
where:
bonds (distance) C4'-P energy: -17.520
bonds (distance) P-C4' energy: -18.911
flat angles C4'-P-C4' energy: -21.467
flat angles P-C4'-P energy: -13.652
tors. eta vs tors. theta energy: -25.890
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 248
Temperature: 0.964286
Total energy: -350.429117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.429117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.586570 (E_RNA)
where:
Base-Base interactions energy: -246.357
where: short stacking energy: -102.965
Base-Backbone interact. energy: -1.009
local terms energy: -103.220856
where:
bonds (distance) C4'-P energy: -19.778
bonds (distance) P-C4' energy: -18.378
flat angles C4'-P-C4' energy: -22.524
flat angles P-C4'-P energy: -16.508
tors. eta vs tors. theta energy: -26.033
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 248
Temperature: 1.028571
Total energy: -334.419889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.419889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.633086 (E_RNA)
where:
Base-Base interactions energy: -236.535
where: short stacking energy: -91.030
Base-Backbone interact. energy: -0.710
local terms energy: -97.388488
where:
bonds (distance) C4'-P energy: -20.387
bonds (distance) P-C4' energy: -17.002
flat angles C4'-P-C4' energy: -22.143
flat angles P-C4'-P energy: -10.434
tors. eta vs tors. theta energy: -27.422
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: 2
=====================================
Write number: 248
Temperature: 1.092857
Total energy: -330.692954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.692954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.720035 (E_RNA)
where:
Base-Base interactions energy: -233.518
where: short stacking energy: -93.093
Base-Backbone interact. energy: -0.065
local terms energy: -97.136328
where:
bonds (distance) C4'-P energy: -16.677
bonds (distance) P-C4' energy: -19.700
flat angles C4'-P-C4' energy: -23.477
flat angles P-C4'-P energy: -12.725
tors. eta vs tors. theta energy: -24.557
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: 8
=====================================
Write number: 248
Temperature: 1.157143
Total energy: -319.750609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.750609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.888038 (E_RNA)
where:
Base-Base interactions energy: -231.217
where: short stacking energy: -96.813
Base-Backbone interact. energy: 0.399
local terms energy: -89.070046
where:
bonds (distance) C4'-P energy: -14.938
bonds (distance) P-C4' energy: -17.890
flat angles C4'-P-C4' energy: -17.318
flat angles P-C4'-P energy: -15.178
tors. eta vs tors. theta energy: -23.746
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: 4
=====================================
Write number: 248
Temperature: 1.221429
Total energy: -308.552093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.552093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.705830 (E_RNA)
where:
Base-Base interactions energy: -219.916
where: short stacking energy: -84.062
Base-Backbone interact. energy: 1.098
local terms energy: -89.886972
where:
bonds (distance) C4'-P energy: -14.266
bonds (distance) P-C4' energy: -20.035
flat angles C4'-P-C4' energy: -15.638
flat angles P-C4'-P energy: -12.976
tors. eta vs tors. theta energy: -26.972
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: 248
Temperature: 1.285714
Total energy: -307.141070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.141070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.499953 (E_RNA)
where:
Base-Base interactions energy: -215.115
where: short stacking energy: -81.067
Base-Backbone interact. energy: -0.628
local terms energy: -91.756833
where:
bonds (distance) C4'-P energy: -18.732
bonds (distance) P-C4' energy: -23.519
flat angles C4'-P-C4' energy: -20.807
flat angles P-C4'-P energy: -11.110
tors. eta vs tors. theta energy: -17.588
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -281.991907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.991907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.064870 (E_RNA)
where:
Base-Base interactions energy: -199.957
where: short stacking energy: -79.611
Base-Backbone interact. energy: -0.460
local terms energy: -81.647856
where:
bonds (distance) C4'-P energy: -15.689
bonds (distance) P-C4' energy: -15.477
flat angles C4'-P-C4' energy: -20.045
flat angles P-C4'-P energy: -10.993
tors. eta vs tors. theta energy: -19.444
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -364.299726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.299726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.374297 (E_RNA)
where:
Base-Base interactions energy: -262.282
where: short stacking energy: -106.868
Base-Backbone interact. energy: 0.398
local terms energy: -102.490309
where:
bonds (distance) C4'-P energy: -22.731
bonds (distance) P-C4' energy: -17.133
flat angles C4'-P-C4' energy: -20.139
flat angles P-C4'-P energy: -16.789
tors. eta vs tors. theta energy: -25.697
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: 1
=====================================
Write number: 249
Temperature: 0.964286
Total energy: -342.524765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.524765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.524765 (E_RNA)
where:
Base-Base interactions energy: -246.560
where: short stacking energy: -97.059
Base-Backbone interact. energy: 1.529
local terms energy: -97.494075
where:
bonds (distance) C4'-P energy: -15.854
bonds (distance) P-C4' energy: -19.631
flat angles C4'-P-C4' energy: -21.631
flat angles P-C4'-P energy: -15.274
tors. eta vs tors. theta energy: -25.105
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 249
Temperature: 1.028571
Total energy: -333.197572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.197572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.403844 (E_RNA)
where:
Base-Base interactions energy: -235.597
where: short stacking energy: -95.867
Base-Backbone interact. energy: -0.442
local terms energy: -97.364554
where:
bonds (distance) C4'-P energy: -21.824
bonds (distance) P-C4' energy: -19.008
flat angles C4'-P-C4' energy: -19.329
flat angles P-C4'-P energy: -15.540
tors. eta vs tors. theta energy: -21.664
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: 2
=====================================
Write number: 249
Temperature: 1.092857
Total energy: -325.946774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.946774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.298522 (E_RNA)
where:
Base-Base interactions energy: -240.164
where: short stacking energy: -93.389
Base-Backbone interact. energy: -0.231
local terms energy: -85.904266
where:
bonds (distance) C4'-P energy: -15.548
bonds (distance) P-C4' energy: -21.707
flat angles C4'-P-C4' energy: -15.886
flat angles P-C4'-P energy: -10.989
tors. eta vs tors. theta energy: -21.775
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: 5, replica: 8
=====================================
Write number: 249
Temperature: 1.157143
Total energy: -330.259019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.259019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.468392 (E_RNA)
where:
Base-Base interactions energy: -239.950
where: short stacking energy: -95.966
Base-Backbone interact. energy: -0.496
local terms energy: -90.022437
where:
bonds (distance) C4'-P energy: -17.357
bonds (distance) P-C4' energy: -14.460
flat angles C4'-P-C4' energy: -18.448
flat angles P-C4'-P energy: -13.429
tors. eta vs tors. theta energy: -26.329
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: 249
Temperature: 1.221429
Total energy: -303.661816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.661816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.681224 (E_RNA)
where:
Base-Base interactions energy: -221.158
where: short stacking energy: -79.098
Base-Backbone interact. energy: -1.094
local terms energy: -81.429520
where:
bonds (distance) C4'-P energy: -13.776
bonds (distance) P-C4' energy: -16.842
flat angles C4'-P-C4' energy: -22.248
flat angles P-C4'-P energy: -8.113
tors. eta vs tors. theta energy: -20.450
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: 7
=====================================
Write number: 249
Temperature: 1.285714
Total energy: -296.486580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.486580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.950184 (E_RNA)
where:
Base-Base interactions energy: -209.609
where: short stacking energy: -83.582
Base-Backbone interact. energy: -0.855
local terms energy: -86.485854
where:
bonds (distance) C4'-P energy: -20.265
bonds (distance) P-C4' energy: -18.416
flat angles C4'-P-C4' energy: -18.222
flat angles P-C4'-P energy: -8.763
tors. eta vs tors. theta energy: -20.820
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: 5
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -297.447920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.447920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.844484 (E_RNA)
where:
Base-Base interactions energy: -205.685
where: short stacking energy: -77.827
Base-Backbone interact. energy: -1.522
local terms energy: -90.637063
where:
bonds (distance) C4'-P energy: -17.138
bonds (distance) P-C4' energy: -19.851
flat angles C4'-P-C4' energy: -15.395
flat angles P-C4'-P energy: -16.265
tors. eta vs tors. theta energy: -21.988
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -355.864439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.864439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.949690 (E_RNA)
where:
Base-Base interactions energy: -257.240
where: short stacking energy: -96.489
Base-Backbone interact. energy: 1.303
local terms energy: -100.012792
where:
bonds (distance) C4'-P energy: -19.555
bonds (distance) P-C4' energy: -17.166
flat angles C4'-P-C4' energy: -21.150
flat angles P-C4'-P energy: -18.548
tors. eta vs tors. theta energy: -23.594
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: 250
Temperature: 0.964286
Total energy: -342.410443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.410443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.475687 (E_RNA)
where:
Base-Base interactions energy: -241.125
where: short stacking energy: -92.653
Base-Backbone interact. energy: 2.097
local terms energy: -103.447339
where:
bonds (distance) C4'-P energy: -18.089
bonds (distance) P-C4' energy: -21.296
flat angles C4'-P-C4' energy: -20.336
flat angles P-C4'-P energy: -15.855
tors. eta vs tors. theta energy: -27.871
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: 250
Temperature: 1.028571
Total energy: -334.918842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.918842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.978768 (E_RNA)
where:
Base-Base interactions energy: -237.210
where: short stacking energy: -96.082
Base-Backbone interact. energy: -0.474
local terms energy: -97.294341
where:
bonds (distance) C4'-P energy: -16.533
bonds (distance) P-C4' energy: -21.845
flat angles C4'-P-C4' energy: -22.322
flat angles P-C4'-P energy: -14.440
tors. eta vs tors. theta energy: -22.154
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: 250
Temperature: 1.092857
Total energy: -311.828479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.828479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.926861 (E_RNA)
where:
Base-Base interactions energy: -224.770
where: short stacking energy: -83.397
Base-Backbone interact. energy: -1.781
local terms energy: -85.376075
where:
bonds (distance) C4'-P energy: -19.375
bonds (distance) P-C4' energy: -17.962
flat angles C4'-P-C4' energy: -19.365
flat angles P-C4'-P energy: -11.132
tors. eta vs tors. theta energy: -17.542
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 250
Temperature: 1.157143
Total energy: -330.439634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.439634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.478891 (E_RNA)
where:
Base-Base interactions energy: -234.837
where: short stacking energy: -92.696
Base-Backbone interact. energy: -0.375
local terms energy: -95.267636
where:
bonds (distance) C4'-P energy: -13.381
bonds (distance) P-C4' energy: -16.931
flat angles C4'-P-C4' energy: -20.606
flat angles P-C4'-P energy: -17.282
tors. eta vs tors. theta energy: -27.067
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: 250
Temperature: 1.221429
Total energy: -299.492809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.492809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.615967 (E_RNA)
where:
Base-Base interactions energy: -219.412
where: short stacking energy: -95.325
Base-Backbone interact. energy: 0.969
local terms energy: -81.172975
where:
bonds (distance) C4'-P energy: -11.279
bonds (distance) P-C4' energy: -15.238
flat angles C4'-P-C4' energy: -16.238
flat angles P-C4'-P energy: -14.735
tors. eta vs tors. theta energy: -23.682
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 250
Temperature: 1.285714
Total energy: -296.018985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.018985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.040890 (E_RNA)
where:
Base-Base interactions energy: -209.793
where: short stacking energy: -83.106
Base-Backbone interact. energy: 1.828
local terms energy: -88.076580
where:
bonds (distance) C4'-P energy: -16.605
bonds (distance) P-C4' energy: -12.965
flat angles C4'-P-C4' energy: -22.288
flat angles P-C4'-P energy: -14.403
tors. eta vs tors. theta energy: -21.816
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -293.606981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.606981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.863978 (E_RNA)
where:
Base-Base interactions energy: -211.840
where: short stacking energy: -85.669
Base-Backbone interact. energy: 0.675
local terms energy: -82.698324
where:
bonds (distance) C4'-P energy: -17.529
bonds (distance) P-C4' energy: -12.096
flat angles C4'-P-C4' energy: -16.148
flat angles P-C4'-P energy: -13.301
tors. eta vs tors. theta energy: -23.623
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: 3
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -356.494972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.494972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.661612 (E_RNA)
where:
Base-Base interactions energy: -253.959
where: short stacking energy: -95.444
Base-Backbone interact. energy: -0.291
local terms energy: -102.411686
where:
bonds (distance) C4'-P energy: -21.041
bonds (distance) P-C4' energy: -20.533
flat angles C4'-P-C4' energy: -20.187
flat angles P-C4'-P energy: -15.184
tors. eta vs tors. theta energy: -25.467
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: 2
=====================================
Write number: 251
Temperature: 0.964286
Total energy: -337.206973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.206973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.309370 (E_RNA)
where:
Base-Base interactions energy: -237.727
where: short stacking energy: -97.142
Base-Backbone interact. energy: -0.690
local terms energy: -98.892796
where:
bonds (distance) C4'-P energy: -18.493
bonds (distance) P-C4' energy: -21.026
flat angles C4'-P-C4' energy: -20.769
flat angles P-C4'-P energy: -15.367
tors. eta vs tors. theta energy: -23.238
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 251
Temperature: 1.028571
Total energy: -331.404329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.404329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.404329 (E_RNA)
where:
Base-Base interactions energy: -236.643
where: short stacking energy: -91.055
Base-Backbone interact. energy: 0.122
local terms energy: -94.883082
where:
bonds (distance) C4'-P energy: -17.791
bonds (distance) P-C4' energy: -17.779
flat angles C4'-P-C4' energy: -20.570
flat angles P-C4'-P energy: -14.873
tors. eta vs tors. theta energy: -23.870
Dist. restrs. and SS energy: 0.000 (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: 251
Temperature: 1.092857
Total energy: -320.861803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.861803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.893086 (E_RNA)
where:
Base-Base interactions energy: -220.676
where: short stacking energy: -88.918
Base-Backbone interact. energy: -0.032
local terms energy: -100.185130
where:
bonds (distance) C4'-P energy: -17.488
bonds (distance) P-C4' energy: -19.028
flat angles C4'-P-C4' energy: -22.625
flat angles P-C4'-P energy: -16.547
tors. eta vs tors. theta energy: -24.498
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 251
Temperature: 1.157143
Total energy: -310.275114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.275114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.389259 (E_RNA)
where:
Base-Base interactions energy: -217.868
where: short stacking energy: -81.966
Base-Backbone interact. energy: -0.863
local terms energy: -91.657482
where:
bonds (distance) C4'-P energy: -16.531
bonds (distance) P-C4' energy: -21.492
flat angles C4'-P-C4' energy: -18.430
flat angles P-C4'-P energy: -11.800
tors. eta vs tors. theta energy: -23.405
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: 6, replica: 5
=====================================
Write number: 251
Temperature: 1.221429
Total energy: -305.718997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.718997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.798083 (E_RNA)
where:
Base-Base interactions energy: -225.762
where: short stacking energy: -91.530
Base-Backbone interact. energy: -0.783
local terms energy: -79.253779
where:
bonds (distance) C4'-P energy: -15.927
bonds (distance) P-C4' energy: -17.117
flat angles C4'-P-C4' energy: -15.952
flat angles P-C4'-P energy: -6.691
tors. eta vs tors. theta energy: -23.567
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 251
Temperature: 1.285714
Total energy: -284.452101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.452101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.639751 (E_RNA)
where:
Base-Base interactions energy: -211.971
where: short stacking energy: -77.860
Base-Backbone interact. energy: -0.723
local terms energy: -71.946422
where:
bonds (distance) C4'-P energy: -11.992
bonds (distance) P-C4' energy: -17.113
flat angles C4'-P-C4' energy: -12.307
flat angles P-C4'-P energy: -9.360
tors. eta vs tors. theta energy: -21.175
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: 251
Temperature: 1.350000
Total energy: -282.330217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.330217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.335791 (E_RNA)
where:
Base-Base interactions energy: -204.687
where: short stacking energy: -74.161
Base-Backbone interact. energy: 0.074
local terms energy: -77.722876
where:
bonds (distance) C4'-P energy: -10.753
bonds (distance) P-C4' energy: -9.341
flat angles C4'-P-C4' energy: -17.096
flat angles P-C4'-P energy: -16.437
tors. eta vs tors. theta energy: -24.095
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -343.502330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.502330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.521923 (E_RNA)
where:
Base-Base interactions energy: -243.583
where: short stacking energy: -100.476
Base-Backbone interact. energy: -0.216
local terms energy: -99.723568
where:
bonds (distance) C4'-P energy: -16.744
bonds (distance) P-C4' energy: -17.772
flat angles C4'-P-C4' energy: -21.059
flat angles P-C4'-P energy: -14.514
tors. eta vs tors. theta energy: -29.634
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 252
Temperature: 0.964286
Total energy: -350.198134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.198134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.469357 (E_RNA)
where:
Base-Base interactions energy: -250.144
where: short stacking energy: -104.644
Base-Backbone interact. energy: 0.286
local terms energy: -100.611385
where:
bonds (distance) C4'-P energy: -19.315
bonds (distance) P-C4' energy: -20.105
flat angles C4'-P-C4' energy: -19.188
flat angles P-C4'-P energy: -14.175
tors. eta vs tors. theta energy: -27.828
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: 8
=====================================
Write number: 252
Temperature: 1.028571
Total energy: -342.550838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.550838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.728955 (E_RNA)
where:
Base-Base interactions energy: -241.376
where: short stacking energy: -92.070
Base-Backbone interact. energy: 0.289
local terms energy: -101.642405
where:
bonds (distance) C4'-P energy: -17.700
bonds (distance) P-C4' energy: -19.230
flat angles C4'-P-C4' energy: -21.263
flat angles P-C4'-P energy: -16.749
tors. eta vs tors. theta energy: -26.700
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 252
Temperature: 1.092857
Total energy: -334.457434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.457434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.781233 (E_RNA)
where:
Base-Base interactions energy: -240.927
where: short stacking energy: -92.115
Base-Backbone interact. energy: -0.178
local terms energy: -93.675947
where:
bonds (distance) C4'-P energy: -21.745
bonds (distance) P-C4' energy: -15.860
flat angles C4'-P-C4' energy: -16.820
flat angles P-C4'-P energy: -14.537
tors. eta vs tors. theta energy: -24.714
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 252
Temperature: 1.157143
Total energy: -306.857450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.857450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.023014 (E_RNA)
where:
Base-Base interactions energy: -217.349
where: short stacking energy: -87.480
Base-Backbone interact. energy: -0.415
local terms energy: -89.259335
where:
bonds (distance) C4'-P energy: -13.302
bonds (distance) P-C4' energy: -18.622
flat angles C4'-P-C4' energy: -17.859
flat angles P-C4'-P energy: -12.895
tors. eta vs tors. theta energy: -26.581
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: 252
Temperature: 1.221429
Total energy: -304.039115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.039115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.418278 (E_RNA)
where:
Base-Base interactions energy: -214.857
where: short stacking energy: -82.798
Base-Backbone interact. energy: -0.941
local terms energy: -88.620642
where:
bonds (distance) C4'-P energy: -17.219
bonds (distance) P-C4' energy: -14.723
flat angles C4'-P-C4' energy: -19.390
flat angles P-C4'-P energy: -14.469
tors. eta vs tors. theta energy: -22.820
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 252
Temperature: 1.285714
Total energy: -283.355020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.355020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.635639 (E_RNA)
where:
Base-Base interactions energy: -197.312
where: short stacking energy: -80.091
Base-Backbone interact. energy: -0.854
local terms energy: -85.470248
where:
bonds (distance) C4'-P energy: -15.319
bonds (distance) P-C4' energy: -16.457
flat angles C4'-P-C4' energy: -20.105
flat angles P-C4'-P energy: -14.430
tors. eta vs tors. theta energy: -19.159
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -281.006231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.006231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.331163 (E_RNA)
where:
Base-Base interactions energy: -198.344
where: short stacking energy: -77.791
Base-Backbone interact. energy: -0.400
local terms energy: -82.587793
where:
bonds (distance) C4'-P energy: -18.263
bonds (distance) P-C4' energy: -19.816
flat angles C4'-P-C4' energy: -17.419
flat angles P-C4'-P energy: -10.756
tors. eta vs tors. theta energy: -16.335
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -339.659209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.659209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.663564 (E_RNA)
where:
Base-Base interactions energy: -238.328
where: short stacking energy: -89.380
Base-Backbone interact. energy: -0.458
local terms energy: -100.877657
where:
bonds (distance) C4'-P energy: -19.736
bonds (distance) P-C4' energy: -21.355
flat angles C4'-P-C4' energy: -19.274
flat angles P-C4'-P energy: -14.027
tors. eta vs tors. theta energy: -26.487
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: 253
Temperature: 0.964286
Total energy: -344.606534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.606534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.669119 (E_RNA)
where:
Base-Base interactions energy: -242.364
where: short stacking energy: -100.053
Base-Backbone interact. energy: 0.091
local terms energy: -102.396269
where:
bonds (distance) C4'-P energy: -17.633
bonds (distance) P-C4' energy: -18.339
flat angles C4'-P-C4' energy: -22.038
flat angles P-C4'-P energy: -17.295
tors. eta vs tors. theta energy: -27.091
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: 3
=====================================
Write number: 253
Temperature: 1.028571
Total energy: -345.866130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.866130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.953162 (E_RNA)
where:
Base-Base interactions energy: -251.589
where: short stacking energy: -99.182
Base-Backbone interact. energy: -0.152
local terms energy: -94.212831
where:
bonds (distance) C4'-P energy: -22.370
bonds (distance) P-C4' energy: -12.123
flat angles C4'-P-C4' energy: -19.486
flat angles P-C4'-P energy: -13.842
tors. eta vs tors. theta energy: -26.393
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: 1
=====================================
Write number: 253
Temperature: 1.092857
Total energy: -334.156173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.156173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.314366 (E_RNA)
where:
Base-Base interactions energy: -237.807
where: short stacking energy: -90.920
Base-Backbone interact. energy: -0.178
local terms energy: -96.329519
where:
bonds (distance) C4'-P energy: -19.339
bonds (distance) P-C4' energy: -15.262
flat angles C4'-P-C4' energy: -22.381
flat angles P-C4'-P energy: -14.175
tors. eta vs tors. theta energy: -25.173
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 253
Temperature: 1.157143
Total energy: -300.654222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.654222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.708156 (E_RNA)
where:
Base-Base interactions energy: -211.874
where: short stacking energy: -83.289
Base-Backbone interact. energy: -0.229
local terms energy: -88.605196
where:
bonds (distance) C4'-P energy: -19.860
bonds (distance) P-C4' energy: -13.507
flat angles C4'-P-C4' energy: -20.828
flat angles P-C4'-P energy: -13.011
tors. eta vs tors. theta energy: -21.399
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 253
Temperature: 1.221429
Total energy: -296.906421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.906421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.020977 (E_RNA)
where:
Base-Base interactions energy: -216.285
where: short stacking energy: -79.838
Base-Backbone interact. energy: 2.513
local terms energy: -83.248758
where:
bonds (distance) C4'-P energy: -8.415
bonds (distance) P-C4' energy: -22.931
flat angles C4'-P-C4' energy: -18.223
flat angles P-C4'-P energy: -14.028
tors. eta vs tors. theta energy: -19.653
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 253
Temperature: 1.285714
Total energy: -300.473686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.473686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.536212 (E_RNA)
where:
Base-Base interactions energy: -216.867
where: short stacking energy: -81.067
Base-Backbone interact. energy: -0.729
local terms energy: -82.940925
where:
bonds (distance) C4'-P energy: -10.263
bonds (distance) P-C4' energy: -17.892
flat angles C4'-P-C4' energy: -21.561
flat angles P-C4'-P energy: -11.701
tors. eta vs tors. theta energy: -21.524
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -292.446224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.446224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.521146 (E_RNA)
where:
Base-Base interactions energy: -209.489
where: short stacking energy: -72.258
Base-Backbone interact. energy: -0.441
local terms energy: -82.590315
where:
bonds (distance) C4'-P energy: -15.019
bonds (distance) P-C4' energy: -19.696
flat angles C4'-P-C4' energy: -18.324
flat angles P-C4'-P energy: -9.348
tors. eta vs tors. theta energy: -20.203
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -346.672967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.672967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.830610 (E_RNA)
where:
Base-Base interactions energy: -247.729
where: short stacking energy: -95.816
Base-Backbone interact. energy: -0.317
local terms energy: -98.783973
where:
bonds (distance) C4'-P energy: -19.042
bonds (distance) P-C4' energy: -17.897
flat angles C4'-P-C4' energy: -22.327
flat angles P-C4'-P energy: -14.889
tors. eta vs tors. theta energy: -24.630
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 254
Temperature: 0.964286
Total energy: -336.203519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.203519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.214405 (E_RNA)
where:
Base-Base interactions energy: -246.427
where: short stacking energy: -93.873
Base-Backbone interact. energy: 2.481
local terms energy: -92.267574
where:
bonds (distance) C4'-P energy: -17.480
bonds (distance) P-C4' energy: -14.608
flat angles C4'-P-C4' energy: -20.288
flat angles P-C4'-P energy: -14.665
tors. eta vs tors. theta energy: -25.227
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: 1
=====================================
Write number: 254
Temperature: 1.028571
Total energy: -337.100663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.100663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.181283 (E_RNA)
where:
Base-Base interactions energy: -240.715
where: short stacking energy: -102.526
Base-Backbone interact. energy: -1.015
local terms energy: -95.451413
where:
bonds (distance) C4'-P energy: -19.944
bonds (distance) P-C4' energy: -20.005
flat angles C4'-P-C4' energy: -16.663
flat angles P-C4'-P energy: -15.352
tors. eta vs tors. theta energy: -23.489
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: 3
=====================================
Write number: 254
Temperature: 1.092857
Total energy: -333.615856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.615856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.913950 (E_RNA)
where:
Base-Base interactions energy: -242.443
where: short stacking energy: -95.345
Base-Backbone interact. energy: -0.156
local terms energy: -91.314802
where:
bonds (distance) C4'-P energy: -19.911
bonds (distance) P-C4' energy: -18.670
flat angles C4'-P-C4' energy: -17.163
flat angles P-C4'-P energy: -11.483
tors. eta vs tors. theta energy: -24.089
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 254
Temperature: 1.157143
Total energy: -313.775288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.775288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.840446 (E_RNA)
where:
Base-Base interactions energy: -227.823
where: short stacking energy: -89.460
Base-Backbone interact. energy: -0.275
local terms energy: -85.742470
where:
bonds (distance) C4'-P energy: -19.232
bonds (distance) P-C4' energy: -20.995
flat angles C4'-P-C4' energy: -16.263
flat angles P-C4'-P energy: -13.051
tors. eta vs tors. theta energy: -16.202
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: 254
Temperature: 1.221429
Total energy: -297.600089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.600089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.941611 (E_RNA)
where:
Base-Base interactions energy: -206.019
where: short stacking energy: -89.622
Base-Backbone interact. energy: -1.268
local terms energy: -90.654630
where:
bonds (distance) C4'-P energy: -13.317
bonds (distance) P-C4' energy: -21.119
flat angles C4'-P-C4' energy: -23.681
flat angles P-C4'-P energy: -11.084
tors. eta vs tors. theta energy: -21.453
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 254
Temperature: 1.285714
Total energy: -292.896465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.896465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.213846 (E_RNA)
where:
Base-Base interactions energy: -212.239
where: short stacking energy: -88.170
Base-Backbone interact. energy: -0.577
local terms energy: -80.397850
where:
bonds (distance) C4'-P energy: -13.768
bonds (distance) P-C4' energy: -16.111
flat angles C4'-P-C4' energy: -19.489
flat angles P-C4'-P energy: -8.937
tors. eta vs tors. theta energy: -22.094
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -278.620570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.620570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.656941 (E_RNA)
where:
Base-Base interactions energy: -192.633
where: short stacking energy: -75.993
Base-Backbone interact. energy: -0.493
local terms energy: -85.531596
where:
bonds (distance) C4'-P energy: -18.276
bonds (distance) P-C4' energy: -17.619
flat angles C4'-P-C4' energy: -17.240
flat angles P-C4'-P energy: -10.639
tors. eta vs tors. theta energy: -21.758
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -347.709465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.709465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.967988 (E_RNA)
where:
Base-Base interactions energy: -246.885
where: short stacking energy: -100.682
Base-Backbone interact. energy: -0.546
local terms energy: -100.536974
where:
bonds (distance) C4'-P energy: -21.985
bonds (distance) P-C4' energy: -18.540
flat angles C4'-P-C4' energy: -22.738
flat angles P-C4'-P energy: -11.149
tors. eta vs tors. theta energy: -26.125
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 255
Temperature: 0.964286
Total energy: -348.179704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.179704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.258528 (E_RNA)
where:
Base-Base interactions energy: -248.941
where: short stacking energy: -97.545
Base-Backbone interact. energy: -0.355
local terms energy: -98.963092
where:
bonds (distance) C4'-P energy: -20.854
bonds (distance) P-C4' energy: -16.219
flat angles C4'-P-C4' energy: -20.652
flat angles P-C4'-P energy: -13.451
tors. eta vs tors. theta energy: -27.787
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: 2
=====================================
Write number: 255
Temperature: 1.028571
Total energy: -325.502494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.502494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.780360 (E_RNA)
where:
Base-Base interactions energy: -231.986
where: short stacking energy: -88.983
Base-Backbone interact. energy: -0.528
local terms energy: -93.266103
where:
bonds (distance) C4'-P energy: -19.446
bonds (distance) P-C4' energy: -18.978
flat angles C4'-P-C4' energy: -15.221
flat angles P-C4'-P energy: -14.208
tors. eta vs tors. theta energy: -25.414
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: 255
Temperature: 1.092857
Total energy: -340.604305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.604305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.907618 (E_RNA)
where:
Base-Base interactions energy: -242.398
where: short stacking energy: -96.942
Base-Backbone interact. energy: 0.542
local terms energy: -99.051504
where:
bonds (distance) C4'-P energy: -14.366
bonds (distance) P-C4' energy: -21.329
flat angles C4'-P-C4' energy: -23.455
flat angles P-C4'-P energy: -14.535
tors. eta vs tors. theta energy: -25.366
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 255
Temperature: 1.157143
Total energy: -307.767940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.767940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.817810 (E_RNA)
where:
Base-Base interactions energy: -224.673
where: short stacking energy: -90.788
Base-Backbone interact. energy: -0.138
local terms energy: -83.006048
where:
bonds (distance) C4'-P energy: -17.571
bonds (distance) P-C4' energy: -14.763
flat angles C4'-P-C4' energy: -19.110
flat angles P-C4'-P energy: -10.506
tors. eta vs tors. theta energy: -21.056
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 255
Temperature: 1.221429
Total energy: -300.232759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.232759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.669322 (E_RNA)
where:
Base-Base interactions energy: -220.922
where: short stacking energy: -84.224
Base-Backbone interact. energy: 1.270
local terms energy: -81.017259
where:
bonds (distance) C4'-P energy: -9.333
bonds (distance) P-C4' energy: -16.439
flat angles C4'-P-C4' energy: -18.948
flat angles P-C4'-P energy: -12.097
tors. eta vs tors. theta energy: -24.200
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: 7, replica: 5
=====================================
Write number: 255
Temperature: 1.285714
Total energy: -289.902356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.902356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.954636 (E_RNA)
where:
Base-Base interactions energy: -213.470
where: short stacking energy: -85.489
Base-Backbone interact. energy: -0.471
local terms energy: -76.013371
where:
bonds (distance) C4'-P energy: -15.605
bonds (distance) P-C4' energy: -17.488
flat angles C4'-P-C4' energy: -16.148
flat angles P-C4'-P energy: -10.992
tors. eta vs tors. theta energy: -15.780
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: 255
Temperature: 1.350000
Total energy: -283.798282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.798282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.836475 (E_RNA)
where:
Base-Base interactions energy: -196.987
where: short stacking energy: -81.670
Base-Backbone interact. energy: 0.182
local terms energy: -87.031483
where:
bonds (distance) C4'-P energy: -15.344
bonds (distance) P-C4' energy: -19.544
flat angles C4'-P-C4' energy: -22.076
flat angles P-C4'-P energy: -8.952
tors. eta vs tors. theta energy: -21.116
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: 1, replica: 1
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -349.305902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.305902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.371570 (E_RNA)
where:
Base-Base interactions energy: -243.378
where: short stacking energy: -102.029
Base-Backbone interact. energy: -0.175
local terms energy: -105.819082
where:
bonds (distance) C4'-P energy: -21.955
bonds (distance) P-C4' energy: -20.423
flat angles C4'-P-C4' energy: -21.766
flat angles P-C4'-P energy: -15.874
tors. eta vs tors. theta energy: -25.802
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: 8
=====================================
Write number: 256
Temperature: 0.964286
Total energy: -353.998664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.998664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.103109 (E_RNA)
where:
Base-Base interactions energy: -248.242
where: short stacking energy: -96.706
Base-Backbone interact. energy: 0.298
local terms energy: -106.159565
where:
bonds (distance) C4'-P energy: -21.832
bonds (distance) P-C4' energy: -18.035
flat angles C4'-P-C4' energy: -21.820
flat angles P-C4'-P energy: -16.319
tors. eta vs tors. theta energy: -28.154
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: 256
Temperature: 1.028571
Total energy: -357.459538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.459538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.532934 (E_RNA)
where:
Base-Base interactions energy: -254.625
where: short stacking energy: -104.528
Base-Backbone interact. energy: 1.751
local terms energy: -104.659056
where:
bonds (distance) C4'-P energy: -18.999
bonds (distance) P-C4' energy: -18.413
flat angles C4'-P-C4' energy: -23.177
flat angles P-C4'-P energy: -16.671
tors. eta vs tors. theta energy: -27.400
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 256
Temperature: 1.092857
Total energy: -318.448092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.448092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.635913 (E_RNA)
where:
Base-Base interactions energy: -234.646
where: short stacking energy: -91.957
Base-Backbone interact. energy: -1.024
local terms energy: -82.966805
where:
bonds (distance) C4'-P energy: -15.741
bonds (distance) P-C4' energy: -12.141
flat angles C4'-P-C4' energy: -16.745
flat angles P-C4'-P energy: -15.048
tors. eta vs tors. theta energy: -23.292
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: 6
=====================================
Write number: 256
Temperature: 1.157143
Total energy: -315.606804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.606804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.748563 (E_RNA)
where:
Base-Base interactions energy: -230.442
where: short stacking energy: -97.110
Base-Backbone interact. energy: -0.997
local terms energy: -84.309055
where:
bonds (distance) C4'-P energy: -15.174
bonds (distance) P-C4' energy: -13.920
flat angles C4'-P-C4' energy: -21.912
flat angles P-C4'-P energy: -9.996
tors. eta vs tors. theta energy: -23.307
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 256
Temperature: 1.221429
Total energy: -298.116517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.116517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.250044 (E_RNA)
where:
Base-Base interactions energy: -222.811
where: short stacking energy: -95.891
Base-Backbone interact. energy: 1.415
local terms energy: -76.853127
where:
bonds (distance) C4'-P energy: -5.498
bonds (distance) P-C4' energy: -13.954
flat angles C4'-P-C4' energy: -20.548
flat angles P-C4'-P energy: -13.177
tors. eta vs tors. theta energy: -23.677
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 256
Temperature: 1.285714
Total energy: -300.657700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.657700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.790705 (E_RNA)
where:
Base-Base interactions energy: -216.132
where: short stacking energy: -93.243
Base-Backbone interact. energy: 0.293
local terms energy: -84.952158
where:
bonds (distance) C4'-P energy: -12.661
bonds (distance) P-C4' energy: -9.172
flat angles C4'-P-C4' energy: -21.975
flat angles P-C4'-P energy: -18.781
tors. eta vs tors. theta energy: -22.363
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -264.240571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.240571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.395434 (E_RNA)
where:
Base-Base interactions energy: -190.724
where: short stacking energy: -72.019
Base-Backbone interact. energy: -0.474
local terms energy: -73.196673
where:
bonds (distance) C4'-P energy: -13.597
bonds (distance) P-C4' energy: -15.636
flat angles C4'-P-C4' energy: -17.566
flat angles P-C4'-P energy: -9.683
tors. eta vs tors. theta energy: -16.713
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: 1, replica: 1
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -360.373940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.373940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.452898 (E_RNA)
where:
Base-Base interactions energy: -258.647
where: short stacking energy: -102.765
Base-Backbone interact. energy: 0.134
local terms energy: -101.940219
where:
bonds (distance) C4'-P energy: -19.367
bonds (distance) P-C4' energy: -21.834
flat angles C4'-P-C4' energy: -21.309
flat angles P-C4'-P energy: -15.373
tors. eta vs tors. theta energy: -24.057
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 257
Temperature: 0.964286
Total energy: -349.855148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.855148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.057762 (E_RNA)
where:
Base-Base interactions energy: -248.159
where: short stacking energy: -94.815
Base-Backbone interact. energy: 0.862
local terms energy: -102.760906
where:
bonds (distance) C4'-P energy: -21.078
bonds (distance) P-C4' energy: -19.242
flat angles C4'-P-C4' energy: -24.240
flat angles P-C4'-P energy: -12.376
tors. eta vs tors. theta energy: -25.825
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 257
Temperature: 1.028571
Total energy: -338.699809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.699809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.699809 (E_RNA)
where:
Base-Base interactions energy: -243.187
where: short stacking energy: -99.041
Base-Backbone interact. energy: 0.153
local terms energy: -95.665902
where:
bonds (distance) C4'-P energy: -14.889
bonds (distance) P-C4' energy: -17.628
flat angles C4'-P-C4' energy: -20.813
flat angles P-C4'-P energy: -14.772
tors. eta vs tors. theta energy: -27.564
Dist. restrs. and SS energy: -0.000 (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: 257
Temperature: 1.092857
Total energy: -320.199522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.199522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.398671 (E_RNA)
where:
Base-Base interactions energy: -231.613
where: short stacking energy: -90.692
Base-Backbone interact. energy: -0.696
local terms energy: -88.089117
where:
bonds (distance) C4'-P energy: -17.146
bonds (distance) P-C4' energy: -21.407
flat angles C4'-P-C4' energy: -18.710
flat angles P-C4'-P energy: -10.472
tors. eta vs tors. theta energy: -20.355
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 257
Temperature: 1.157143
Total energy: -319.383139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.383139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.741902 (E_RNA)
where:
Base-Base interactions energy: -225.407
where: short stacking energy: -94.695
Base-Backbone interact. energy: -0.291
local terms energy: -94.043659
where:
bonds (distance) C4'-P energy: -16.064
bonds (distance) P-C4' energy: -20.229
flat angles C4'-P-C4' energy: -19.214
flat angles P-C4'-P energy: -15.125
tors. eta vs tors. theta energy: -23.412
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 257
Temperature: 1.221429
Total energy: -303.115868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.115868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.156190 (E_RNA)
where:
Base-Base interactions energy: -215.281
where: short stacking energy: -79.461
Base-Backbone interact. energy: -1.127
local terms energy: -86.748273
where:
bonds (distance) C4'-P energy: -13.866
bonds (distance) P-C4' energy: -11.669
flat angles C4'-P-C4' energy: -20.332
flat angles P-C4'-P energy: -17.473
tors. eta vs tors. theta energy: -23.409
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 257
Temperature: 1.285714
Total energy: -304.755605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.755605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.775887 (E_RNA)
where:
Base-Base interactions energy: -225.999
where: short stacking energy: -94.675
Base-Backbone interact. energy: -0.889
local terms energy: -77.887654
where:
bonds (distance) C4'-P energy: -11.196
bonds (distance) P-C4' energy: -15.231
flat angles C4'-P-C4' energy: -18.842
flat angles P-C4'-P energy: -7.694
tors. eta vs tors. theta energy: -24.925
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -280.933578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.933578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.170580 (E_RNA)
where:
Base-Base interactions energy: -194.929
where: short stacking energy: -79.500
Base-Backbone interact. energy: -0.511
local terms energy: -85.730842
where:
bonds (distance) C4'-P energy: -20.552
bonds (distance) P-C4' energy: -16.241
flat angles C4'-P-C4' energy: -15.199
flat angles P-C4'-P energy: -13.368
tors. eta vs tors. theta energy: -20.370
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -354.273688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.273688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.273688 (E_RNA)
where:
Base-Base interactions energy: -247.890
where: short stacking energy: -99.588
Base-Backbone interact. energy: -0.718
local terms energy: -105.666328
where:
bonds (distance) C4'-P energy: -22.315
bonds (distance) P-C4' energy: -19.714
flat angles C4'-P-C4' energy: -20.627
flat angles P-C4'-P energy: -15.770
tors. eta vs tors. theta energy: -27.241
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 258
Temperature: 0.964286
Total energy: -339.143020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.143020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.239102 (E_RNA)
where:
Base-Base interactions energy: -248.694
where: short stacking energy: -99.373
Base-Backbone interact. energy: 0.805
local terms energy: -91.349791
where:
bonds (distance) C4'-P energy: -15.137
bonds (distance) P-C4' energy: -15.531
flat angles C4'-P-C4' energy: -18.408
flat angles P-C4'-P energy: -15.945
tors. eta vs tors. theta energy: -26.328
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: 8
=====================================
Write number: 258
Temperature: 1.028571
Total energy: -337.587461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.587461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.718372 (E_RNA)
where:
Base-Base interactions energy: -240.110
where: short stacking energy: -95.259
Base-Backbone interact. energy: -1.010
local terms energy: -96.598063
where:
bonds (distance) C4'-P energy: -13.766
bonds (distance) P-C4' energy: -18.241
flat angles C4'-P-C4' energy: -23.026
flat angles P-C4'-P energy: -14.863
tors. eta vs tors. theta energy: -26.702
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: 6
=====================================
Write number: 258
Temperature: 1.092857
Total energy: -309.992437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.992437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.179237 (E_RNA)
where:
Base-Base interactions energy: -221.126
where: short stacking energy: -85.316
Base-Backbone interact. energy: -0.645
local terms energy: -88.409060
where:
bonds (distance) C4'-P energy: -17.136
bonds (distance) P-C4' energy: -18.156
flat angles C4'-P-C4' energy: -19.223
flat angles P-C4'-P energy: -12.432
tors. eta vs tors. theta energy: -21.463
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 258
Temperature: 1.157143
Total energy: -306.152815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.152815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.246688 (E_RNA)
where:
Base-Base interactions energy: -208.061
where: short stacking energy: -73.735
Base-Backbone interact. energy: -0.084
local terms energy: -98.101405
where:
bonds (distance) C4'-P energy: -19.922
bonds (distance) P-C4' energy: -23.365
flat angles C4'-P-C4' energy: -20.130
flat angles P-C4'-P energy: -12.994
tors. eta vs tors. theta energy: -21.692
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 258
Temperature: 1.221429
Total energy: -286.527925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.527925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.599897 (E_RNA)
where:
Base-Base interactions energy: -211.085
where: short stacking energy: -82.356
Base-Backbone interact. energy: -0.817
local terms energy: -74.697120
where:
bonds (distance) C4'-P energy: -13.601
bonds (distance) P-C4' energy: -13.033
flat angles C4'-P-C4' energy: -15.825
flat angles P-C4'-P energy: -14.552
tors. eta vs tors. theta energy: -17.688
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: 258
Temperature: 1.285714
Total energy: -306.111849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.111849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.134001 (E_RNA)
where:
Base-Base interactions energy: -215.102
where: short stacking energy: -87.140
Base-Backbone interact. energy: -0.610
local terms energy: -90.422126
where:
bonds (distance) C4'-P energy: -15.191
bonds (distance) P-C4' energy: -17.596
flat angles C4'-P-C4' energy: -21.414
flat angles P-C4'-P energy: -11.256
tors. eta vs tors. theta energy: -24.964
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: 4
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -271.554009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.554009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.668808 (E_RNA)
where:
Base-Base interactions energy: -186.688
where: short stacking energy: -68.621
Base-Backbone interact. energy: -0.461
local terms energy: -84.519478
where:
bonds (distance) C4'-P energy: -20.067
bonds (distance) P-C4' energy: -18.892
flat angles C4'-P-C4' energy: -16.361
flat angles P-C4'-P energy: -12.273
tors. eta vs tors. theta energy: -16.927
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -354.800188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.800188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.879713 (E_RNA)
where:
Base-Base interactions energy: -252.007
where: short stacking energy: -103.264
Base-Backbone interact. energy: 0.973
local terms energy: -103.845598
where:
bonds (distance) C4'-P energy: -21.525
bonds (distance) P-C4' energy: -19.038
flat angles C4'-P-C4' energy: -24.051
flat angles P-C4'-P energy: -11.550
tors. eta vs tors. theta energy: -27.681
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: 3
=====================================
Write number: 259
Temperature: 0.964286
Total energy: -346.091735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.091735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.224587 (E_RNA)
where:
Base-Base interactions energy: -250.186
where: short stacking energy: -89.102
Base-Backbone interact. energy: 2.292
local terms energy: -98.330976
where:
bonds (distance) C4'-P energy: -20.568
bonds (distance) P-C4' energy: -18.928
flat angles C4'-P-C4' energy: -23.088
flat angles P-C4'-P energy: -13.906
tors. eta vs tors. theta energy: -21.840
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 259
Temperature: 1.028571
Total energy: -334.941963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.941963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.955469 (E_RNA)
where:
Base-Base interactions energy: -235.366
where: short stacking energy: -95.908
Base-Backbone interact. energy: -1.054
local terms energy: -98.534598
where:
bonds (distance) C4'-P energy: -18.684
bonds (distance) P-C4' energy: -19.732
flat angles C4'-P-C4' energy: -16.100
flat angles P-C4'-P energy: -13.738
tors. eta vs tors. theta energy: -30.281
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: 5
=====================================
Write number: 259
Temperature: 1.092857
Total energy: -320.675312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.675312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.697235 (E_RNA)
where:
Base-Base interactions energy: -225.169
where: short stacking energy: -85.826
Base-Backbone interact. energy: -0.901
local terms energy: -94.627067
where:
bonds (distance) C4'-P energy: -18.176
bonds (distance) P-C4' energy: -19.396
flat angles C4'-P-C4' energy: -18.400
flat angles P-C4'-P energy: -15.946
tors. eta vs tors. theta energy: -22.709
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 259
Temperature: 1.157143
Total energy: -306.036337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.036337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.264989 (E_RNA)
where:
Base-Base interactions energy: -220.378
where: short stacking energy: -79.750
Base-Backbone interact. energy: -0.326
local terms energy: -85.561247
where:
bonds (distance) C4'-P energy: -18.341
bonds (distance) P-C4' energy: -18.263
flat angles C4'-P-C4' energy: -17.323
flat angles P-C4'-P energy: -11.522
tors. eta vs tors. theta energy: -20.112
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: 7
=====================================
Write number: 259
Temperature: 1.221429
Total energy: -307.464474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.464474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.578690 (E_RNA)
where:
Base-Base interactions energy: -226.534
where: short stacking energy: -84.224
Base-Backbone interact. energy: -0.542
local terms energy: -80.502221
where:
bonds (distance) C4'-P energy: -20.026
bonds (distance) P-C4' energy: -19.008
flat angles C4'-P-C4' energy: -12.279
flat angles P-C4'-P energy: -9.528
tors. eta vs tors. theta energy: -19.661
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: 2
=====================================
Write number: 259
Temperature: 1.285714
Total energy: -316.298031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.298031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.299667 (E_RNA)
where:
Base-Base interactions energy: -222.091
where: short stacking energy: -81.871
Base-Backbone interact. energy: -0.451
local terms energy: -93.757935
where:
bonds (distance) C4'-P energy: -16.403
bonds (distance) P-C4' energy: -20.253
flat angles C4'-P-C4' energy: -18.089
flat angles P-C4'-P energy: -14.133
tors. eta vs tors. theta energy: -24.880
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -281.832740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.832740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.914942 (E_RNA)
where:
Base-Base interactions energy: -205.659
where: short stacking energy: -75.469
Base-Backbone interact. energy: -0.636
local terms energy: -75.619462
where:
bonds (distance) C4'-P energy: -11.937
bonds (distance) P-C4' energy: -18.861
flat angles C4'-P-C4' energy: -17.450
flat angles P-C4'-P energy: -10.526
tors. eta vs tors. theta energy: -16.845
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -349.498823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.498823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.523308 (E_RNA)
where:
Base-Base interactions energy: -246.340
where: short stacking energy: -104.256
Base-Backbone interact. energy: -0.113
local terms energy: -103.070266
where:
bonds (distance) C4'-P energy: -20.454
bonds (distance) P-C4' energy: -20.013
flat angles C4'-P-C4' energy: -22.175
flat angles P-C4'-P energy: -13.220
tors. eta vs tors. theta energy: -27.209
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: 260
Temperature: 0.964286
Total energy: -353.156787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.156787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.174064 (E_RNA)
where:
Base-Base interactions energy: -249.045
where: short stacking energy: -96.830
Base-Backbone interact. energy: -0.371
local terms energy: -103.757506
where:
bonds (distance) C4'-P energy: -20.884
bonds (distance) P-C4' energy: -17.749
flat angles C4'-P-C4' energy: -23.175
flat angles P-C4'-P energy: -14.221
tors. eta vs tors. theta energy: -27.729
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: 260
Temperature: 1.028571
Total energy: -338.432988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.432988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.476740 (E_RNA)
where:
Base-Base interactions energy: -249.368
where: short stacking energy: -91.683
Base-Backbone interact. energy: -0.996
local terms energy: -88.113358
where:
bonds (distance) C4'-P energy: -16.804
bonds (distance) P-C4' energy: -20.087
flat angles C4'-P-C4' energy: -20.805
flat angles P-C4'-P energy: -4.662
tors. eta vs tors. theta energy: -25.755
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 260
Temperature: 1.092857
Total energy: -329.047997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.047997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.194395 (E_RNA)
where:
Base-Base interactions energy: -228.145
where: short stacking energy: -92.017
Base-Backbone interact. energy: 0.402
local terms energy: -101.451480
where:
bonds (distance) C4'-P energy: -16.220
bonds (distance) P-C4' energy: -19.943
flat angles C4'-P-C4' energy: -19.612
flat angles P-C4'-P energy: -14.632
tors. eta vs tors. theta energy: -31.044
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: 260
Temperature: 1.157143
Total energy: -309.082753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.082753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.278034 (E_RNA)
where:
Base-Base interactions energy: -221.408
where: short stacking energy: -86.295
Base-Backbone interact. energy: 0.757
local terms energy: -88.626938
where:
bonds (distance) C4'-P energy: -15.256
bonds (distance) P-C4' energy: -17.566
flat angles C4'-P-C4' energy: -21.758
flat angles P-C4'-P energy: -15.890
tors. eta vs tors. theta energy: -18.157
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: 6, replica: 7
=====================================
Write number: 260
Temperature: 1.221429
Total energy: -308.837950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.837950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.025774 (E_RNA)
where:
Base-Base interactions energy: -224.668
where: short stacking energy: -83.638
Base-Backbone interact. energy: -0.860
local terms energy: -83.497793
where:
bonds (distance) C4'-P energy: -14.753
bonds (distance) P-C4' energy: -17.119
flat angles C4'-P-C4' energy: -14.757
flat angles P-C4'-P energy: -13.044
tors. eta vs tors. theta energy: -23.825
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: 7, replica: 4
=====================================
Write number: 260
Temperature: 1.285714
Total energy: -286.800940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.800940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.249833 (E_RNA)
where:
Base-Base interactions energy: -205.917
where: short stacking energy: -78.102
Base-Backbone interact. energy: -1.303
local terms energy: -80.029125
where:
bonds (distance) C4'-P energy: -15.320
bonds (distance) P-C4' energy: -17.741
flat angles C4'-P-C4' energy: -14.238
flat angles P-C4'-P energy: -14.819
tors. eta vs tors. theta energy: -17.911
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: 8, replica: 2
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -271.641033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.641033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.668296 (E_RNA)
where:
Base-Base interactions energy: -202.907
where: short stacking energy: -71.325
Base-Backbone interact. energy: 0.693
local terms energy: -69.454906
where:
bonds (distance) C4'-P energy: -15.081
bonds (distance) P-C4' energy: -11.205
flat angles C4'-P-C4' energy: -17.846
flat angles P-C4'-P energy: -12.060
tors. eta vs tors. theta energy: -13.263
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: 1, replica: 3
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -348.690386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.690386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.741865 (E_RNA)
where:
Base-Base interactions energy: -250.840
where: short stacking energy: -96.367
Base-Backbone interact. energy: -0.453
local terms energy: -97.449223
where:
bonds (distance) C4'-P energy: -22.131
bonds (distance) P-C4' energy: -16.882
flat angles C4'-P-C4' energy: -15.739
flat angles P-C4'-P energy: -17.082
tors. eta vs tors. theta energy: -25.615
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 261
Temperature: 0.964286
Total energy: -356.248715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.248715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.314685 (E_RNA)
where:
Base-Base interactions energy: -261.202
where: short stacking energy: -101.301
Base-Backbone interact. energy: -0.478
local terms energy: -94.634174
where:
bonds (distance) C4'-P energy: -18.209
bonds (distance) P-C4' energy: -21.728
flat angles C4'-P-C4' energy: -19.006
flat angles P-C4'-P energy: -12.878
tors. eta vs tors. theta energy: -22.813
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: 261
Temperature: 1.028571
Total energy: -330.586530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.586530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.829136 (E_RNA)
where:
Base-Base interactions energy: -244.477
where: short stacking energy: -93.524
Base-Backbone interact. energy: 0.637
local terms energy: -86.989073
where:
bonds (distance) C4'-P energy: -19.351
bonds (distance) P-C4' energy: -15.679
flat angles C4'-P-C4' energy: -19.496
flat angles P-C4'-P energy: -8.262
tors. eta vs tors. theta energy: -24.201
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 261
Temperature: 1.092857
Total energy: -323.184943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.184943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.184943 (E_RNA)
where:
Base-Base interactions energy: -228.020
where: short stacking energy: -88.244
Base-Backbone interact. energy: -0.359
local terms energy: -94.806552
where:
bonds (distance) C4'-P energy: -17.153
bonds (distance) P-C4' energy: -20.802
flat angles C4'-P-C4' energy: -19.626
flat angles P-C4'-P energy: -14.848
tors. eta vs tors. theta energy: -22.378
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 261
Temperature: 1.157143
Total energy: -313.267435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.267435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.333818 (E_RNA)
where:
Base-Base interactions energy: -229.926
where: short stacking energy: -94.814
Base-Backbone interact. energy: 0.697
local terms energy: -84.105419
where:
bonds (distance) C4'-P energy: -14.583
bonds (distance) P-C4' energy: -13.018
flat angles C4'-P-C4' energy: -16.726
flat angles P-C4'-P energy: -13.897
tors. eta vs tors. theta energy: -25.881
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 261
Temperature: 1.221429
Total energy: -304.387908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.387908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.547657 (E_RNA)
where:
Base-Base interactions energy: -221.141
where: short stacking energy: -86.884
Base-Backbone interact. energy: -0.429
local terms energy: -82.978315
where:
bonds (distance) C4'-P energy: -13.560
bonds (distance) P-C4' energy: -16.475
flat angles C4'-P-C4' energy: -19.679
flat angles P-C4'-P energy: -14.739
tors. eta vs tors. theta energy: -18.526
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: 7
=====================================
Write number: 261
Temperature: 1.285714
Total energy: -298.606081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.606081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.067106 (E_RNA)
where:
Base-Base interactions energy: -223.043
where: short stacking energy: -90.933
Base-Backbone interact. energy: -0.425
local terms energy: -75.598982
where:
bonds (distance) C4'-P energy: -11.363
bonds (distance) P-C4' energy: -13.243
flat angles C4'-P-C4' energy: -16.561
flat angles P-C4'-P energy: -9.878
tors. eta vs tors. theta energy: -24.553
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -287.706505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.706505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.926692 (E_RNA)
where:
Base-Base interactions energy: -206.635
where: short stacking energy: -76.668
Base-Backbone interact. energy: -0.471
local terms energy: -80.820506
where:
bonds (distance) C4'-P energy: -17.303
bonds (distance) P-C4' energy: -13.818
flat angles C4'-P-C4' energy: -18.867
flat angles P-C4'-P energy: -16.251
tors. eta vs tors. theta energy: -14.582
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -350.645421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.645421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.821143 (E_RNA)
where:
Base-Base interactions energy: -252.830
where: short stacking energy: -101.098
Base-Backbone interact. energy: -0.469
local terms energy: -97.521626
where:
bonds (distance) C4'-P energy: -20.855
bonds (distance) P-C4' energy: -18.726
flat angles C4'-P-C4' energy: -21.714
flat angles P-C4'-P energy: -12.332
tors. eta vs tors. theta energy: -23.895
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 262
Temperature: 0.964286
Total energy: -342.014729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.014729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.115235 (E_RNA)
where:
Base-Base interactions energy: -243.827
where: short stacking energy: -97.062
Base-Backbone interact. energy: -0.357
local terms energy: -97.931336
where:
bonds (distance) C4'-P energy: -18.601
bonds (distance) P-C4' energy: -21.063
flat angles C4'-P-C4' energy: -20.482
flat angles P-C4'-P energy: -13.698
tors. eta vs tors. theta energy: -24.087
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: 5
=====================================
Write number: 262
Temperature: 1.028571
Total energy: -339.403344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.403344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.451007 (E_RNA)
where:
Base-Base interactions energy: -246.734
where: short stacking energy: -92.522
Base-Backbone interact. energy: -1.083
local terms energy: -91.634201
where:
bonds (distance) C4'-P energy: -14.831
bonds (distance) P-C4' energy: -19.954
flat angles C4'-P-C4' energy: -24.867
flat angles P-C4'-P energy: -11.839
tors. eta vs tors. theta energy: -20.144
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 262
Temperature: 1.092857
Total energy: -304.118190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.118190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.164765 (E_RNA)
where:
Base-Base interactions energy: -221.911
where: short stacking energy: -89.684
Base-Backbone interact. energy: -0.550
local terms energy: -81.703825
where:
bonds (distance) C4'-P energy: -19.579
bonds (distance) P-C4' energy: -13.550
flat angles C4'-P-C4' energy: -15.063
flat angles P-C4'-P energy: -13.944
tors. eta vs tors. theta energy: -19.568
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 262
Temperature: 1.157143
Total energy: -313.023923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.023923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.097659 (E_RNA)
where:
Base-Base interactions energy: -219.961
where: short stacking energy: -86.517
Base-Backbone interact. energy: -1.492
local terms energy: -91.644879
where:
bonds (distance) C4'-P energy: -17.116
bonds (distance) P-C4' energy: -21.901
flat angles C4'-P-C4' energy: -19.842
flat angles P-C4'-P energy: -10.021
tors. eta vs tors. theta energy: -22.765
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: 8
=====================================
Write number: 262
Temperature: 1.221429
Total energy: -309.022737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.022737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.028437 (E_RNA)
where:
Base-Base interactions energy: -226.691
where: short stacking energy: -89.102
Base-Backbone interact. energy: -0.213
local terms energy: -82.125005
where:
bonds (distance) C4'-P energy: -10.876
bonds (distance) P-C4' energy: -20.696
flat angles C4'-P-C4' energy: -18.361
flat angles P-C4'-P energy: -11.355
tors. eta vs tors. theta energy: -20.838
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: 7, replica: 2
=====================================
Write number: 262
Temperature: 1.285714
Total energy: -282.314811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.314811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.060365 (E_RNA)
where:
Base-Base interactions energy: -202.385
where: short stacking energy: -79.112
Base-Backbone interact. energy: -2.131
local terms energy: -78.544334
where:
bonds (distance) C4'-P energy: -22.402
bonds (distance) P-C4' energy: -16.825
flat angles C4'-P-C4' energy: -18.513
flat angles P-C4'-P energy: -7.244
tors. eta vs tors. theta energy: -13.560
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -290.603606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.603606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.753898 (E_RNA)
where:
Base-Base interactions energy: -211.802
where: short stacking energy: -77.236
Base-Backbone interact. energy: -0.329
local terms energy: -78.623050
where:
bonds (distance) C4'-P energy: -13.878
bonds (distance) P-C4' energy: -13.857
flat angles C4'-P-C4' energy: -17.246
flat angles P-C4'-P energy: -12.809
tors. eta vs tors. theta energy: -20.833
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -356.948893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.948893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.185312 (E_RNA)
where:
Base-Base interactions energy: -255.065
where: short stacking energy: -102.938
Base-Backbone interact. energy: 1.929
local terms energy: -104.049563
where:
bonds (distance) C4'-P energy: -20.556
bonds (distance) P-C4' energy: -20.348
flat angles C4'-P-C4' energy: -22.260
flat angles P-C4'-P energy: -15.769
tors. eta vs tors. theta energy: -25.117
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: 1
=====================================
Write number: 263
Temperature: 0.964286
Total energy: -346.679224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.679224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.704623 (E_RNA)
where:
Base-Base interactions energy: -252.984
where: short stacking energy: -98.272
Base-Backbone interact. energy: -0.111
local terms energy: -93.609699
where:
bonds (distance) C4'-P energy: -16.537
bonds (distance) P-C4' energy: -15.716
flat angles C4'-P-C4' energy: -21.609
flat angles P-C4'-P energy: -14.899
tors. eta vs tors. theta energy: -24.850
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 263
Temperature: 1.028571
Total energy: -326.894218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.894218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.894863 (E_RNA)
where:
Base-Base interactions energy: -235.379
where: short stacking energy: -87.489
Base-Backbone interact. energy: -1.125
local terms energy: -90.390272
where:
bonds (distance) C4'-P energy: -18.496
bonds (distance) P-C4' energy: -13.057
flat angles C4'-P-C4' energy: -20.132
flat angles P-C4'-P energy: -16.185
tors. eta vs tors. theta energy: -22.521
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 263
Temperature: 1.092857
Total energy: -330.607389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.607389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.747918 (E_RNA)
where:
Base-Base interactions energy: -241.628
where: short stacking energy: -96.467
Base-Backbone interact. energy: -0.377
local terms energy: -88.743029
where:
bonds (distance) C4'-P energy: -19.697
bonds (distance) P-C4' energy: -16.217
flat angles C4'-P-C4' energy: -14.421
flat angles P-C4'-P energy: -14.877
tors. eta vs tors. theta energy: -23.531
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 263
Temperature: 1.157143
Total energy: -310.164924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.164924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.397484 (E_RNA)
where:
Base-Base interactions energy: -222.380
where: short stacking energy: -90.916
Base-Backbone interact. energy: -1.074
local terms energy: -86.943267
where:
bonds (distance) C4'-P energy: -16.163
bonds (distance) P-C4' energy: -17.606
flat angles C4'-P-C4' energy: -18.355
flat angles P-C4'-P energy: -13.253
tors. eta vs tors. theta energy: -21.567
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 263
Temperature: 1.221429
Total energy: -299.775500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.775500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.777016 (E_RNA)
where:
Base-Base interactions energy: -212.500
where: short stacking energy: -83.268
Base-Backbone interact. energy: -0.613
local terms energy: -86.663754
where:
bonds (distance) C4'-P energy: -15.138
bonds (distance) P-C4' energy: -16.173
flat angles C4'-P-C4' energy: -18.966
flat angles P-C4'-P energy: -14.267
tors. eta vs tors. theta energy: -22.119
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 263
Temperature: 1.285714
Total energy: -304.423953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.423953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.776251 (E_RNA)
where:
Base-Base interactions energy: -218.327
where: short stacking energy: -77.207
Base-Backbone interact. energy: 1.132
local terms energy: -87.581056
where:
bonds (distance) C4'-P energy: -12.406
bonds (distance) P-C4' energy: -15.785
flat angles C4'-P-C4' energy: -18.874
flat angles P-C4'-P energy: -17.755
tors. eta vs tors. theta energy: -22.762
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: 7
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -291.744716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.744716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.834645 (E_RNA)
where:
Base-Base interactions energy: -213.082
where: short stacking energy: -82.921
Base-Backbone interact. energy: -0.495
local terms energy: -78.257646
where:
bonds (distance) C4'-P energy: -10.351
bonds (distance) P-C4' energy: -14.454
flat angles C4'-P-C4' energy: -18.247
flat angles P-C4'-P energy: -14.279
tors. eta vs tors. theta energy: -20.926
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: 3
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -355.626584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.626584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.728063 (E_RNA)
where:
Base-Base interactions energy: -250.950
where: short stacking energy: -101.935
Base-Backbone interact. energy: -0.562
local terms energy: -104.215943
where:
bonds (distance) C4'-P energy: -18.688
bonds (distance) P-C4' energy: -21.635
flat angles C4'-P-C4' energy: -23.306
flat angles P-C4'-P energy: -15.396
tors. eta vs tors. theta energy: -25.192
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: 264
Temperature: 0.964286
Total energy: -350.448684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.448684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.477301 (E_RNA)
where:
Base-Base interactions energy: -255.735
where: short stacking energy: -106.704
Base-Backbone interact. energy: -0.117
local terms energy: -94.624793
where:
bonds (distance) C4'-P energy: -19.415
bonds (distance) P-C4' energy: -10.469
flat angles C4'-P-C4' energy: -23.197
flat angles P-C4'-P energy: -13.225
tors. eta vs tors. theta energy: -28.319
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 264
Temperature: 1.028571
Total energy: -331.235790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.235790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.267882 (E_RNA)
where:
Base-Base interactions energy: -246.347
where: short stacking energy: -92.296
Base-Backbone interact. energy: -0.690
local terms energy: -84.231035
where:
bonds (distance) C4'-P energy: -13.560
bonds (distance) P-C4' energy: -19.116
flat angles C4'-P-C4' energy: -14.483
flat angles P-C4'-P energy: -11.343
tors. eta vs tors. theta energy: -25.729
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: 264
Temperature: 1.092857
Total energy: -320.987800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.987800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.354620 (E_RNA)
where:
Base-Base interactions energy: -232.472
where: short stacking energy: -91.310
Base-Backbone interact. energy: -0.991
local terms energy: -87.891858
where:
bonds (distance) C4'-P energy: -19.024
bonds (distance) P-C4' energy: -18.325
flat angles C4'-P-C4' energy: -17.952
flat angles P-C4'-P energy: -9.405
tors. eta vs tors. theta energy: -23.187
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: 5, replica: 2
=====================================
Write number: 264
Temperature: 1.157143
Total energy: -317.173100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.173100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.529399 (E_RNA)
where:
Base-Base interactions energy: -216.533
where: short stacking energy: -84.914
Base-Backbone interact. energy: -0.472
local terms energy: -100.523676
where:
bonds (distance) C4'-P energy: -19.327
bonds (distance) P-C4' energy: -19.301
flat angles C4'-P-C4' energy: -20.653
flat angles P-C4'-P energy: -18.465
tors. eta vs tors. theta energy: -22.778
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 264
Temperature: 1.221429
Total energy: -300.034730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.034730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.130360 (E_RNA)
where:
Base-Base interactions energy: -214.005
where: short stacking energy: -80.020
Base-Backbone interact. energy: -0.667
local terms energy: -85.458284
where:
bonds (distance) C4'-P energy: -11.709
bonds (distance) P-C4' energy: -19.969
flat angles C4'-P-C4' energy: -21.310
flat angles P-C4'-P energy: -12.528
tors. eta vs tors. theta energy: -19.944
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: 7
=====================================
Write number: 264
Temperature: 1.285714
Total energy: -294.494550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.494550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.808837 (E_RNA)
where:
Base-Base interactions energy: -206.383
where: short stacking energy: -87.922
Base-Backbone interact. energy: -0.608
local terms energy: -87.817447
where:
bonds (distance) C4'-P energy: -16.936
bonds (distance) P-C4' energy: -15.409
flat angles C4'-P-C4' energy: -17.726
flat angles P-C4'-P energy: -16.793
tors. eta vs tors. theta energy: -20.953
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -291.418550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.418550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.787450 (E_RNA)
where:
Base-Base interactions energy: -223.035
where: short stacking energy: -83.648
Base-Backbone interact. energy: 5.095
local terms energy: -73.848024
where:
bonds (distance) C4'-P energy: -13.021
bonds (distance) P-C4' energy: -17.860
flat angles C4'-P-C4' energy: -12.797
flat angles P-C4'-P energy: -9.308
tors. eta vs tors. theta energy: -20.863
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: 1, replica: 3
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -351.981367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.981367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.981367 (E_RNA)
where:
Base-Base interactions energy: -256.101
where: short stacking energy: -96.517
Base-Backbone interact. energy: 0.419
local terms energy: -96.299472
where:
bonds (distance) C4'-P energy: -13.134
bonds (distance) P-C4' energy: -22.296
flat angles C4'-P-C4' energy: -19.280
flat angles P-C4'-P energy: -16.395
tors. eta vs tors. theta energy: -25.194
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: 2, replica: 1
=====================================
Write number: 265
Temperature: 0.964286
Total energy: -348.538141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.538141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.573241 (E_RNA)
where:
Base-Base interactions energy: -252.989
where: short stacking energy: -99.391
Base-Backbone interact. energy: -0.280
local terms energy: -95.303446
where:
bonds (distance) C4'-P energy: -19.976
bonds (distance) P-C4' energy: -15.378
flat angles C4'-P-C4' energy: -18.692
flat angles P-C4'-P energy: -15.579
tors. eta vs tors. theta energy: -25.679
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 265
Temperature: 1.028571
Total energy: -325.820735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.820735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.844962 (E_RNA)
where:
Base-Base interactions energy: -230.908
where: short stacking energy: -98.641
Base-Backbone interact. energy: -0.600
local terms energy: -94.337010
where:
bonds (distance) C4'-P energy: -12.329
bonds (distance) P-C4' energy: -21.707
flat angles C4'-P-C4' energy: -22.462
flat angles P-C4'-P energy: -11.594
tors. eta vs tors. theta energy: -26.245
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: 2
=====================================
Write number: 265
Temperature: 1.092857
Total energy: -323.155568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.155568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.198738 (E_RNA)
where:
Base-Base interactions energy: -224.944
where: short stacking energy: -98.123
Base-Backbone interact. energy: -0.115
local terms energy: -98.139571
where:
bonds (distance) C4'-P energy: -14.093
bonds (distance) P-C4' energy: -21.256
flat angles C4'-P-C4' energy: -21.079
flat angles P-C4'-P energy: -17.420
tors. eta vs tors. theta energy: -24.293
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: 5
=====================================
Write number: 265
Temperature: 1.157143
Total energy: -324.513311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.513311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.592503 (E_RNA)
where:
Base-Base interactions energy: -234.731
where: short stacking energy: -92.216
Base-Backbone interact. energy: -0.833
local terms energy: -89.028361
where:
bonds (distance) C4'-P energy: -20.581
bonds (distance) P-C4' energy: -11.941
flat angles C4'-P-C4' energy: -21.009
flat angles P-C4'-P energy: -10.355
tors. eta vs tors. theta energy: -25.142
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: 6
=====================================
Write number: 265
Temperature: 1.221429
Total energy: -301.185172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.185172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.352952 (E_RNA)
where:
Base-Base interactions energy: -216.437
where: short stacking energy: -88.100
Base-Backbone interact. energy: -0.856
local terms energy: -84.060184
where:
bonds (distance) C4'-P energy: -15.961
bonds (distance) P-C4' energy: -18.963
flat angles C4'-P-C4' energy: -17.969
flat angles P-C4'-P energy: -10.414
tors. eta vs tors. theta energy: -20.753
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 265
Temperature: 1.285714
Total energy: -284.574254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.574254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.994831 (E_RNA)
where:
Base-Base interactions energy: -212.179
where: short stacking energy: -70.005
Base-Backbone interact. energy: -0.685
local terms energy: -72.131136
where:
bonds (distance) C4'-P energy: -16.923
bonds (distance) P-C4' energy: -8.276
flat angles C4'-P-C4' energy: -20.316
flat angles P-C4'-P energy: -11.248
tors. eta vs tors. theta energy: -15.368
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: 8
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -290.676672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.676672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.732341 (E_RNA)
where:
Base-Base interactions energy: -211.390
where: short stacking energy: -74.244
Base-Backbone interact. energy: -0.484
local terms energy: -78.858018
where:
bonds (distance) C4'-P energy: -11.990
bonds (distance) P-C4' energy: -19.513
flat angles C4'-P-C4' energy: -14.923
flat angles P-C4'-P energy: -13.767
tors. eta vs tors. theta energy: -18.665
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: 1, replica: 1
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -358.892297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.892297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.892297 (E_RNA)
where:
Base-Base interactions energy: -256.066
where: short stacking energy: -99.774
Base-Backbone interact. energy: -0.184
local terms energy: -102.641807
where:
bonds (distance) C4'-P energy: -18.078
bonds (distance) P-C4' energy: -17.408
flat angles C4'-P-C4' energy: -22.574
flat angles P-C4'-P energy: -17.204
tors. eta vs tors. theta energy: -27.378
Dist. restrs. and SS energy: 0.000 (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: 266
Temperature: 0.964286
Total energy: -349.293317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.293317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.498754 (E_RNA)
where:
Base-Base interactions energy: -253.594
where: short stacking energy: -99.149
Base-Backbone interact. energy: 0.299
local terms energy: -96.203809
where:
bonds (distance) C4'-P energy: -20.100
bonds (distance) P-C4' energy: -13.541
flat angles C4'-P-C4' energy: -21.765
flat angles P-C4'-P energy: -13.255
tors. eta vs tors. theta energy: -27.543
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: 4
=====================================
Write number: 266
Temperature: 1.028571
Total energy: -323.576391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.576391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.647241 (E_RNA)
where:
Base-Base interactions energy: -227.646
where: short stacking energy: -93.784
Base-Backbone interact. energy: -0.561
local terms energy: -95.440539
where:
bonds (distance) C4'-P energy: -20.209
bonds (distance) P-C4' energy: -21.137
flat angles C4'-P-C4' energy: -17.224
flat angles P-C4'-P energy: -11.742
tors. eta vs tors. theta energy: -25.129
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: 2
=====================================
Write number: 266
Temperature: 1.092857
Total energy: -332.992017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.992017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.035065 (E_RNA)
where:
Base-Base interactions energy: -247.056
where: short stacking energy: -91.792
Base-Backbone interact. energy: 2.129
local terms energy: -88.107665
where:
bonds (distance) C4'-P energy: -16.051
bonds (distance) P-C4' energy: -20.196
flat angles C4'-P-C4' energy: -16.047
flat angles P-C4'-P energy: -15.832
tors. eta vs tors. theta energy: -19.981
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: 5
=====================================
Write number: 266
Temperature: 1.157143
Total energy: -318.717992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.717992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.995823 (E_RNA)
where:
Base-Base interactions energy: -223.373
where: short stacking energy: -88.524
Base-Backbone interact. energy: 0.983
local terms energy: -96.605210
where:
bonds (distance) C4'-P energy: -21.052
bonds (distance) P-C4' energy: -15.625
flat angles C4'-P-C4' energy: -22.112
flat angles P-C4'-P energy: -13.860
tors. eta vs tors. theta energy: -23.956
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 266
Temperature: 1.221429
Total energy: -309.711734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.711734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.906535 (E_RNA)
where:
Base-Base interactions energy: -216.784
where: short stacking energy: -85.927
Base-Backbone interact. energy: -1.440
local terms energy: -91.681936
where:
bonds (distance) C4'-P energy: -16.300
bonds (distance) P-C4' energy: -15.958
flat angles C4'-P-C4' energy: -18.328
flat angles P-C4'-P energy: -17.049
tors. eta vs tors. theta energy: -24.046
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: 7, replica: 8
=====================================
Write number: 266
Temperature: 1.285714
Total energy: -307.474560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.474560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.730302 (E_RNA)
where:
Base-Base interactions energy: -219.565
where: short stacking energy: -84.869
Base-Backbone interact. energy: 0.888
local terms energy: -89.052652
where:
bonds (distance) C4'-P energy: -16.134
bonds (distance) P-C4' energy: -16.364
flat angles C4'-P-C4' energy: -18.354
flat angles P-C4'-P energy: -14.874
tors. eta vs tors. theta energy: -23.327
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -289.956808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.956808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.207538 (E_RNA)
where:
Base-Base interactions energy: -209.056
where: short stacking energy: -81.983
Base-Backbone interact. energy: -1.080
local terms energy: -80.071428
where:
bonds (distance) C4'-P energy: -16.949
bonds (distance) P-C4' energy: -13.365
flat angles C4'-P-C4' energy: -17.251
flat angles P-C4'-P energy: -13.136
tors. eta vs tors. theta energy: -19.370
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: 1, replica: 1
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -360.141358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.141358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.168666 (E_RNA)
where:
Base-Base interactions energy: -255.857
where: short stacking energy: -99.253
Base-Backbone interact. energy: -1.018
local terms energy: -103.293483
where:
bonds (distance) C4'-P energy: -19.455
bonds (distance) P-C4' energy: -17.266
flat angles C4'-P-C4' energy: -21.337
flat angles P-C4'-P energy: -16.319
tors. eta vs tors. theta energy: -28.917
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: 3
=====================================
Write number: 267
Temperature: 0.964286
Total energy: -336.599341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.599341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.704821 (E_RNA)
where:
Base-Base interactions energy: -245.614
where: short stacking energy: -97.205
Base-Backbone interact. energy: 0.649
local terms energy: -91.739123
where:
bonds (distance) C4'-P energy: -15.854
bonds (distance) P-C4' energy: -18.294
flat angles C4'-P-C4' energy: -17.783
flat angles P-C4'-P energy: -13.648
tors. eta vs tors. theta energy: -26.160
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 267
Temperature: 1.028571
Total energy: -330.062519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.062519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.130391 (E_RNA)
where:
Base-Base interactions energy: -230.868
where: short stacking energy: -93.555
Base-Backbone interact. energy: -0.252
local terms energy: -99.010389
where:
bonds (distance) C4'-P energy: -18.957
bonds (distance) P-C4' energy: -19.551
flat angles C4'-P-C4' energy: -19.562
flat angles P-C4'-P energy: -15.516
tors. eta vs tors. theta energy: -25.423
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: 5
=====================================
Write number: 267
Temperature: 1.092857
Total energy: -315.039781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.039781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.466865 (E_RNA)
where:
Base-Base interactions energy: -227.355
where: short stacking energy: -88.679
Base-Backbone interact. energy: -1.141
local terms energy: -86.971155
where:
bonds (distance) C4'-P energy: -20.377
bonds (distance) P-C4' energy: -17.048
flat angles C4'-P-C4' energy: -17.365
flat angles P-C4'-P energy: -12.423
tors. eta vs tors. theta energy: -19.758
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 267
Temperature: 1.157143
Total energy: -322.115459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.115459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.150421 (E_RNA)
where:
Base-Base interactions energy: -225.306
where: short stacking energy: -87.829
Base-Backbone interact. energy: -1.033
local terms energy: -95.811050
where:
bonds (distance) C4'-P energy: -16.626
bonds (distance) P-C4' energy: -18.043
flat angles C4'-P-C4' energy: -18.960
flat angles P-C4'-P energy: -15.103
tors. eta vs tors. theta energy: -27.078
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: 267
Temperature: 1.221429
Total energy: -304.272992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.272992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.399373 (E_RNA)
where:
Base-Base interactions energy: -225.098
where: short stacking energy: -87.597
Base-Backbone interact. energy: -0.427
local terms energy: -78.874472
where:
bonds (distance) C4'-P energy: -14.019
bonds (distance) P-C4' energy: -12.984
flat angles C4'-P-C4' energy: -16.585
flat angles P-C4'-P energy: -13.647
tors. eta vs tors. theta energy: -21.639
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: 6
=====================================
Write number: 267
Temperature: 1.285714
Total energy: -287.040012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.040012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.049867 (E_RNA)
where:
Base-Base interactions energy: -205.506
where: short stacking energy: -76.274
Base-Backbone interact. energy: -0.598
local terms energy: -80.945871
where:
bonds (distance) C4'-P energy: -17.218
bonds (distance) P-C4' energy: -18.144
flat angles C4'-P-C4' energy: -17.391
flat angles P-C4'-P energy: -11.139
tors. eta vs tors. theta energy: -17.053
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: 267
Temperature: 1.350000
Total energy: -278.363264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.363264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.422716 (E_RNA)
where:
Base-Base interactions energy: -203.810
where: short stacking energy: -76.657
Base-Backbone interact. energy: -0.856
local terms energy: -73.756729
where:
bonds (distance) C4'-P energy: -8.086
bonds (distance) P-C4' energy: -19.139
flat angles C4'-P-C4' energy: -16.475
flat angles P-C4'-P energy: -8.028
tors. eta vs tors. theta energy: -22.029
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: 1, replica: 3
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -345.569497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.569497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.611620 (E_RNA)
where:
Base-Base interactions energy: -244.664
where: short stacking energy: -96.970
Base-Backbone interact. energy: 0.387
local terms energy: -101.334448
where:
bonds (distance) C4'-P energy: -19.086
bonds (distance) P-C4' energy: -19.558
flat angles C4'-P-C4' energy: -20.625
flat angles P-C4'-P energy: -14.618
tors. eta vs tors. theta energy: -27.448
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 268
Temperature: 0.964286
Total energy: -338.478266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.478266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.624270 (E_RNA)
where:
Base-Base interactions energy: -235.579
where: short stacking energy: -94.865
Base-Backbone interact. energy: -0.785
local terms energy: -102.260375
where:
bonds (distance) C4'-P energy: -15.695
bonds (distance) P-C4' energy: -22.593
flat angles C4'-P-C4' energy: -20.132
flat angles P-C4'-P energy: -16.455
tors. eta vs tors. theta energy: -27.385
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: 4
=====================================
Write number: 268
Temperature: 1.028571
Total energy: -331.396324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.396324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.423830 (E_RNA)
where:
Base-Base interactions energy: -248.600
where: short stacking energy: -96.735
Base-Backbone interact. energy: -1.397
local terms energy: -81.426246
where:
bonds (distance) C4'-P energy: -16.074
bonds (distance) P-C4' energy: -12.807
flat angles C4'-P-C4' energy: -19.223
flat angles P-C4'-P energy: -7.979
tors. eta vs tors. theta energy: -25.343
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: 5
=====================================
Write number: 268
Temperature: 1.092857
Total energy: -323.085975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.085975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.141981 (E_RNA)
where:
Base-Base interactions energy: -234.629
where: short stacking energy: -91.268
Base-Backbone interact. energy: -1.079
local terms energy: -87.433349
where:
bonds (distance) C4'-P energy: -18.701
bonds (distance) P-C4' energy: -15.726
flat angles C4'-P-C4' energy: -15.928
flat angles P-C4'-P energy: -13.575
tors. eta vs tors. theta energy: -23.504
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: 268
Temperature: 1.157143
Total energy: -316.942789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.942789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.952327 (E_RNA)
where:
Base-Base interactions energy: -230.752
where: short stacking energy: -98.018
Base-Backbone interact. energy: 1.653
local terms energy: -87.854146
where:
bonds (distance) C4'-P energy: -15.659
bonds (distance) P-C4' energy: -17.268
flat angles C4'-P-C4' energy: -20.602
flat angles P-C4'-P energy: -14.483
tors. eta vs tors. theta energy: -19.841
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: 8
=====================================
Write number: 268
Temperature: 1.221429
Total energy: -312.563793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.563793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.634908 (E_RNA)
where:
Base-Base interactions energy: -229.673
where: short stacking energy: -93.928
Base-Backbone interact. energy: -0.703
local terms energy: -82.258930
where:
bonds (distance) C4'-P energy: -13.403
bonds (distance) P-C4' energy: -8.956
flat angles C4'-P-C4' energy: -22.372
flat angles P-C4'-P energy: -15.854
tors. eta vs tors. theta energy: -21.675
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: 7
=====================================
Write number: 268
Temperature: 1.285714
Total energy: -298.072492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.072492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.203347 (E_RNA)
where:
Base-Base interactions energy: -219.624
where: short stacking energy: -77.574
Base-Backbone interact. energy: 1.785
local terms energy: -80.364840
where:
bonds (distance) C4'-P energy: -13.506
bonds (distance) P-C4' energy: -15.329
flat angles C4'-P-C4' energy: -20.532
flat angles P-C4'-P energy: -13.085
tors. eta vs tors. theta energy: -17.913
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: 6
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -276.911993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.911993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.089929 (E_RNA)
where:
Base-Base interactions energy: -200.703
where: short stacking energy: -74.294
Base-Backbone interact. energy: -0.504
local terms energy: -75.882109
where:
bonds (distance) C4'-P energy: -14.333
bonds (distance) P-C4' energy: -13.848
flat angles C4'-P-C4' energy: -18.103
flat angles P-C4'-P energy: -11.085
tors. eta vs tors. theta energy: -18.514
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -346.970267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.970267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.978193 (E_RNA)
where:
Base-Base interactions energy: -250.739
where: short stacking energy: -104.108
Base-Backbone interact. energy: 2.074
local terms energy: -98.313459
where:
bonds (distance) C4'-P energy: -13.490
bonds (distance) P-C4' energy: -20.658
flat angles C4'-P-C4' energy: -19.426
flat angles P-C4'-P energy: -18.949
tors. eta vs tors. theta energy: -25.790
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 269
Temperature: 0.964286
Total energy: -343.049143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.049143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.069910 (E_RNA)
where:
Base-Base interactions energy: -250.917
where: short stacking energy: -89.442
Base-Backbone interact. energy: 0.495
local terms energy: -92.647730
where:
bonds (distance) C4'-P energy: -13.528
bonds (distance) P-C4' energy: -19.188
flat angles C4'-P-C4' energy: -21.056
flat angles P-C4'-P energy: -13.194
tors. eta vs tors. theta energy: -25.682
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: 269
Temperature: 1.028571
Total energy: -338.585330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.585330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.709228 (E_RNA)
where:
Base-Base interactions energy: -244.670
where: short stacking energy: -91.236
Base-Backbone interact. energy: 0.349
local terms energy: -94.388522
where:
bonds (distance) C4'-P energy: -20.057
bonds (distance) P-C4' energy: -19.864
flat angles C4'-P-C4' energy: -19.506
flat angles P-C4'-P energy: -12.842
tors. eta vs tors. theta energy: -22.119
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 269
Temperature: 1.092857
Total energy: -318.557056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.557056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.742629 (E_RNA)
where:
Base-Base interactions energy: -221.012
where: short stacking energy: -86.682
Base-Backbone interact. energy: -1.128
local terms energy: -96.602859
where:
bonds (distance) C4'-P energy: -21.731
bonds (distance) P-C4' energy: -20.937
flat angles C4'-P-C4' energy: -17.756
flat angles P-C4'-P energy: -14.633
tors. eta vs tors. theta energy: -21.545
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 269
Temperature: 1.157143
Total energy: -308.788672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.788672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.906184 (E_RNA)
where:
Base-Base interactions energy: -220.836
where: short stacking energy: -88.369
Base-Backbone interact. energy: -0.335
local terms energy: -87.735187
where:
bonds (distance) C4'-P energy: -14.869
bonds (distance) P-C4' energy: -19.505
flat angles C4'-P-C4' energy: -19.834
flat angles P-C4'-P energy: -10.738
tors. eta vs tors. theta energy: -22.790
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: 8
=====================================
Write number: 269
Temperature: 1.221429
Total energy: -299.897893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.897893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.934470 (E_RNA)
where:
Base-Base interactions energy: -210.087
where: short stacking energy: -83.261
Base-Backbone interact. energy: -0.157
local terms energy: -89.690243
where:
bonds (distance) C4'-P energy: -19.356
bonds (distance) P-C4' energy: -18.644
flat angles C4'-P-C4' energy: -20.309
flat angles P-C4'-P energy: -12.763
tors. eta vs tors. theta energy: -18.619
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: 269
Temperature: 1.285714
Total energy: -301.249848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.249848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.389611 (E_RNA)
where:
Base-Base interactions energy: -212.532
where: short stacking energy: -76.686
Base-Backbone interact. energy: -1.540
local terms energy: -87.317362
where:
bonds (distance) C4'-P energy: -18.621
bonds (distance) P-C4' energy: -13.129
flat angles C4'-P-C4' energy: -20.932
flat angles P-C4'-P energy: -13.122
tors. eta vs tors. theta energy: -21.512
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -290.119174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.119174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.437248 (E_RNA)
where:
Base-Base interactions energy: -195.059
where: short stacking energy: -77.691
Base-Backbone interact. energy: -0.915
local terms energy: -94.463135
where:
bonds (distance) C4'-P energy: -19.562
bonds (distance) P-C4' energy: -20.654
flat angles C4'-P-C4' energy: -18.485
flat angles P-C4'-P energy: -13.258
tors. eta vs tors. theta energy: -22.504
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -352.571230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.571230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.623962 (E_RNA)
where:
Base-Base interactions energy: -244.110
where: short stacking energy: -101.226
Base-Backbone interact. energy: -0.180
local terms energy: -108.334164
where:
bonds (distance) C4'-P energy: -18.829
bonds (distance) P-C4' energy: -21.241
flat angles C4'-P-C4' energy: -22.735
flat angles P-C4'-P energy: -15.244
tors. eta vs tors. theta energy: -30.285
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: 3
=====================================
Write number: 270
Temperature: 0.964286
Total energy: -341.762549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.762549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.833807 (E_RNA)
where:
Base-Base interactions energy: -246.624
where: short stacking energy: -95.448
Base-Backbone interact. energy: 0.136
local terms energy: -95.346464
where:
bonds (distance) C4'-P energy: -18.557
bonds (distance) P-C4' energy: -22.688
flat angles C4'-P-C4' energy: -16.333
flat angles P-C4'-P energy: -14.070
tors. eta vs tors. theta energy: -23.699
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 270
Temperature: 1.028571
Total energy: -337.894220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.894220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.309419 (E_RNA)
where:
Base-Base interactions energy: -241.188
where: short stacking energy: -95.221
Base-Backbone interact. energy: -0.438
local terms energy: -96.683372
where:
bonds (distance) C4'-P energy: -20.573
bonds (distance) P-C4' energy: -17.335
flat angles C4'-P-C4' energy: -21.436
flat angles P-C4'-P energy: -15.131
tors. eta vs tors. theta energy: -22.208
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: 4, replica: 5
=====================================
Write number: 270
Temperature: 1.092857
Total energy: -328.233172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.233172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.233172 (E_RNA)
where:
Base-Base interactions energy: -234.552
where: short stacking energy: -89.887
Base-Backbone interact. energy: -0.180
local terms energy: -93.501392
where:
bonds (distance) C4'-P energy: -18.834
bonds (distance) P-C4' energy: -17.573
flat angles C4'-P-C4' energy: -19.051
flat angles P-C4'-P energy: -14.291
tors. eta vs tors. theta energy: -23.753
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 270
Temperature: 1.157143
Total energy: -308.645844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.645844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.792719 (E_RNA)
where:
Base-Base interactions energy: -218.038
where: short stacking energy: -90.187
Base-Backbone interact. energy: 0.839
local terms energy: -91.593482
where:
bonds (distance) C4'-P energy: -17.376
bonds (distance) P-C4' energy: -17.587
flat angles C4'-P-C4' energy: -20.139
flat angles P-C4'-P energy: -11.756
tors. eta vs tors. theta energy: -24.736
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 270
Temperature: 1.221429
Total energy: -302.657487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.657487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.699318 (E_RNA)
where:
Base-Base interactions energy: -219.860
where: short stacking energy: -80.425
Base-Backbone interact. energy: -0.414
local terms energy: -82.425536
where:
bonds (distance) C4'-P energy: -12.677
bonds (distance) P-C4' energy: -16.216
flat angles C4'-P-C4' energy: -21.293
flat angles P-C4'-P energy: -11.621
tors. eta vs tors. theta energy: -20.619
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: 270
Temperature: 1.285714
Total energy: -308.475944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.475944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.845009 (E_RNA)
where:
Base-Base interactions energy: -219.985
where: short stacking energy: -87.033
Base-Backbone interact. energy: -0.383
local terms energy: -88.476702
where:
bonds (distance) C4'-P energy: -15.836
bonds (distance) P-C4' energy: -17.922
flat angles C4'-P-C4' energy: -19.398
flat angles P-C4'-P energy: -9.317
tors. eta vs tors. theta energy: -26.003
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -279.478771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.478771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.512703 (E_RNA)
where:
Base-Base interactions energy: -203.424
where: short stacking energy: -72.523
Base-Backbone interact. energy: -0.490
local terms energy: -75.598833
where:
bonds (distance) C4'-P energy: -13.386
bonds (distance) P-C4' energy: -19.890
flat angles C4'-P-C4' energy: -16.433
flat angles P-C4'-P energy: -8.817
tors. eta vs tors. theta energy: -17.073
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -350.495537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.495537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.495537 (E_RNA)
where:
Base-Base interactions energy: -247.919
where: short stacking energy: -100.806
Base-Backbone interact. energy: -0.776
local terms energy: -101.800679
where:
bonds (distance) C4'-P energy: -16.461
bonds (distance) P-C4' energy: -22.455
flat angles C4'-P-C4' energy: -23.857
flat angles P-C4'-P energy: -15.890
tors. eta vs tors. theta energy: -23.138
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 271
Temperature: 0.964286
Total energy: -337.888563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.888563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.963490 (E_RNA)
where:
Base-Base interactions energy: -244.101
where: short stacking energy: -101.125
Base-Backbone interact. energy: -0.572
local terms energy: -93.290200
where:
bonds (distance) C4'-P energy: -13.552
bonds (distance) P-C4' energy: -19.957
flat angles C4'-P-C4' energy: -19.691
flat angles P-C4'-P energy: -13.455
tors. eta vs tors. theta energy: -26.634
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 271
Temperature: 1.028571
Total energy: -338.443803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.443803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.600991 (E_RNA)
where:
Base-Base interactions energy: -248.949
where: short stacking energy: -101.804
Base-Backbone interact. energy: 0.035
local terms energy: -89.687378
where:
bonds (distance) C4'-P energy: -9.985
bonds (distance) P-C4' energy: -18.944
flat angles C4'-P-C4' energy: -21.271
flat angles P-C4'-P energy: -14.069
tors. eta vs tors. theta energy: -25.418
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 271
Temperature: 1.092857
Total energy: -327.970450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.970450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.060743 (E_RNA)
where:
Base-Base interactions energy: -235.748
where: short stacking energy: -90.326
Base-Backbone interact. energy: 0.222
local terms energy: -92.533989
where:
bonds (distance) C4'-P energy: -19.655
bonds (distance) P-C4' energy: -14.498
flat angles C4'-P-C4' energy: -20.302
flat angles P-C4'-P energy: -15.551
tors. eta vs tors. theta energy: -22.529
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 271
Temperature: 1.157143
Total energy: -316.614217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.614217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.651666 (E_RNA)
where:
Base-Base interactions energy: -223.530
where: short stacking energy: -85.615
Base-Backbone interact. energy: -0.393
local terms energy: -92.729003
where:
bonds (distance) C4'-P energy: -16.723
bonds (distance) P-C4' energy: -22.202
flat angles C4'-P-C4' energy: -20.629
flat angles P-C4'-P energy: -11.013
tors. eta vs tors. theta energy: -22.161
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: 2
=====================================
Write number: 271
Temperature: 1.221429
Total energy: -321.531057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.531057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.627679 (E_RNA)
where:
Base-Base interactions energy: -230.382
where: short stacking energy: -91.839
Base-Backbone interact. energy: -0.051
local terms energy: -91.194478
where:
bonds (distance) C4'-P energy: -17.328
bonds (distance) P-C4' energy: -12.850
flat angles C4'-P-C4' energy: -20.875
flat angles P-C4'-P energy: -16.186
tors. eta vs tors. theta energy: -23.955
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: 7
=====================================
Write number: 271
Temperature: 1.285714
Total energy: -292.907233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.907233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.121179 (E_RNA)
where:
Base-Base interactions energy: -208.643
where: short stacking energy: -76.121
Base-Backbone interact. energy: -0.380
local terms energy: -84.098077
where:
bonds (distance) C4'-P energy: -16.586
bonds (distance) P-C4' energy: -18.098
flat angles C4'-P-C4' energy: -19.136
flat angles P-C4'-P energy: -9.364
tors. eta vs tors. theta energy: -20.914
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -285.127485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.127485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.233229 (E_RNA)
where:
Base-Base interactions energy: -196.592
where: short stacking energy: -77.657
Base-Backbone interact. energy: -1.009
local terms energy: -87.632170
where:
bonds (distance) C4'-P energy: -19.479
bonds (distance) P-C4' energy: -20.424
flat angles C4'-P-C4' energy: -17.960
flat angles P-C4'-P energy: -9.374
tors. eta vs tors. theta energy: -20.395
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -352.791836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.791836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.079911 (E_RNA)
where:
Base-Base interactions energy: -247.267
where: short stacking energy: -94.999
Base-Backbone interact. energy: 0.421
local terms energy: -106.233136
where:
bonds (distance) C4'-P energy: -19.589
bonds (distance) P-C4' energy: -20.768
flat angles C4'-P-C4' energy: -21.717
flat angles P-C4'-P energy: -17.098
tors. eta vs tors. theta energy: -27.061
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 272
Temperature: 0.964286
Total energy: -347.188508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.188508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.279404 (E_RNA)
where:
Base-Base interactions energy: -250.888
where: short stacking energy: -101.709
Base-Backbone interact. energy: -0.229
local terms energy: -96.162526
where:
bonds (distance) C4'-P energy: -18.750
bonds (distance) P-C4' energy: -23.716
flat angles C4'-P-C4' energy: -18.161
flat angles P-C4'-P energy: -11.256
tors. eta vs tors. theta energy: -24.280
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: 272
Temperature: 1.028571
Total energy: -331.699832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.699832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.738763 (E_RNA)
where:
Base-Base interactions energy: -247.799
where: short stacking energy: -87.308
Base-Backbone interact. energy: 2.458
local terms energy: -86.398239
where:
bonds (distance) C4'-P energy: -17.927
bonds (distance) P-C4' energy: -22.174
flat angles C4'-P-C4' energy: -13.227
flat angles P-C4'-P energy: -10.431
tors. eta vs tors. theta energy: -22.639
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: 8
=====================================
Write number: 272
Temperature: 1.092857
Total energy: -327.907253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.907253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.937701 (E_RNA)
where:
Base-Base interactions energy: -228.402
where: short stacking energy: -92.328
Base-Backbone interact. energy: -1.240
local terms energy: -98.296291
where:
bonds (distance) C4'-P energy: -17.232
bonds (distance) P-C4' energy: -18.416
flat angles C4'-P-C4' energy: -22.659
flat angles P-C4'-P energy: -14.817
tors. eta vs tors. theta energy: -25.173
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: 272
Temperature: 1.157143
Total energy: -318.828768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.828768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.104106 (E_RNA)
where:
Base-Base interactions energy: -219.867
where: short stacking energy: -85.299
Base-Backbone interact. energy: -0.499
local terms energy: -98.737632
where:
bonds (distance) C4'-P energy: -19.794
bonds (distance) P-C4' energy: -21.756
flat angles C4'-P-C4' energy: -20.424
flat angles P-C4'-P energy: -12.766
tors. eta vs tors. theta energy: -23.999
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: 2
=====================================
Write number: 272
Temperature: 1.221429
Total energy: -308.435878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.435878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.632325 (E_RNA)
where:
Base-Base interactions energy: -213.638
where: short stacking energy: -78.294
Base-Backbone interact. energy: -0.774
local terms energy: -94.220434
where:
bonds (distance) C4'-P energy: -19.535
bonds (distance) P-C4' energy: -18.464
flat angles C4'-P-C4' energy: -16.421
flat angles P-C4'-P energy: -15.650
tors. eta vs tors. theta energy: -24.150
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: 272
Temperature: 1.285714
Total energy: -294.961763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.961763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.088456 (E_RNA)
where:
Base-Base interactions energy: -207.704
where: short stacking energy: -89.950
Base-Backbone interact. energy: -0.349
local terms energy: -87.035084
where:
bonds (distance) C4'-P energy: -18.763
bonds (distance) P-C4' energy: -14.627
flat angles C4'-P-C4' energy: -18.005
flat angles P-C4'-P energy: -15.079
tors. eta vs tors. theta energy: -20.561
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -291.665258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.665258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.759053 (E_RNA)
where:
Base-Base interactions energy: -212.819
where: short stacking energy: -78.258
Base-Backbone interact. energy: -0.561
local terms energy: -78.378909
where:
bonds (distance) C4'-P energy: -12.223
bonds (distance) P-C4' energy: -21.096
flat angles C4'-P-C4' energy: -20.645
flat angles P-C4'-P energy: -7.042
tors. eta vs tors. theta energy: -17.373
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: 1
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -351.937785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.937785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.433143 (E_RNA)
where:
Base-Base interactions energy: -248.655
where: short stacking energy: -104.257
Base-Backbone interact. energy: -0.680
local terms energy: -103.098263
where:
bonds (distance) C4'-P energy: -21.255
bonds (distance) P-C4' energy: -14.124
flat angles C4'-P-C4' energy: -20.529
flat angles P-C4'-P energy: -18.396
tors. eta vs tors. theta energy: -28.794
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 273
Temperature: 0.964286
Total energy: -339.291289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.291289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.309814 (E_RNA)
where:
Base-Base interactions energy: -243.809
where: short stacking energy: -88.254
Base-Backbone interact. energy: 1.747
local terms energy: -97.247114
where:
bonds (distance) C4'-P energy: -17.621
bonds (distance) P-C4' energy: -20.296
flat angles C4'-P-C4' energy: -23.262
flat angles P-C4'-P energy: -15.480
tors. eta vs tors. theta energy: -20.589
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 273
Temperature: 1.028571
Total energy: -330.618987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.618987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.745688 (E_RNA)
where:
Base-Base interactions energy: -239.924
where: short stacking energy: -95.088
Base-Backbone interact. energy: 0.011
local terms energy: -90.832848
where:
bonds (distance) C4'-P energy: -13.313
bonds (distance) P-C4' energy: -15.959
flat angles C4'-P-C4' energy: -20.414
flat angles P-C4'-P energy: -16.370
tors. eta vs tors. theta energy: -24.777
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 273
Temperature: 1.092857
Total energy: -309.105976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.105976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.274491 (E_RNA)
where:
Base-Base interactions energy: -224.022
where: short stacking energy: -87.151
Base-Backbone interact. energy: -0.775
local terms energy: -84.477264
where:
bonds (distance) C4'-P energy: -13.129
bonds (distance) P-C4' energy: -17.610
flat angles C4'-P-C4' energy: -21.476
flat angles P-C4'-P energy: -13.895
tors. eta vs tors. theta energy: -18.367
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: 273
Temperature: 1.157143
Total energy: -307.056003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.056003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.125478 (E_RNA)
where:
Base-Base interactions energy: -213.534
where: short stacking energy: -84.894
Base-Backbone interact. energy: -1.017
local terms energy: -92.574125
where:
bonds (distance) C4'-P energy: -17.841
bonds (distance) P-C4' energy: -19.238
flat angles C4'-P-C4' energy: -17.876
flat angles P-C4'-P energy: -13.445
tors. eta vs tors. theta energy: -24.175
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 273
Temperature: 1.221429
Total energy: -310.386015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.386015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.536779 (E_RNA)
where:
Base-Base interactions energy: -216.753
where: short stacking energy: -81.622
Base-Backbone interact. energy: -1.118
local terms energy: -92.666127
where:
bonds (distance) C4'-P energy: -17.424
bonds (distance) P-C4' energy: -19.983
flat angles C4'-P-C4' energy: -21.029
flat angles P-C4'-P energy: -11.662
tors. eta vs tors. theta energy: -22.568
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: 7
=====================================
Write number: 273
Temperature: 1.285714
Total energy: -331.162798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.162798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.606228 (E_RNA)
where:
Base-Base interactions energy: -237.170
where: short stacking energy: -99.044
Base-Backbone interact. energy: -0.222
local terms energy: -94.214502
where:
bonds (distance) C4'-P energy: -14.088
bonds (distance) P-C4' energy: -22.455
flat angles C4'-P-C4' energy: -17.279
flat angles P-C4'-P energy: -14.560
tors. eta vs tors. theta energy: -25.832
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: 8, replica: 6
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -288.066064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.066064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.212415 (E_RNA)
where:
Base-Base interactions energy: -205.572
where: short stacking energy: -73.373
Base-Backbone interact. energy: -0.753
local terms energy: -81.888050
where:
bonds (distance) C4'-P energy: -18.243
bonds (distance) P-C4' energy: -17.033
flat angles C4'-P-C4' energy: -14.471
flat angles P-C4'-P energy: -11.488
tors. eta vs tors. theta energy: -20.653
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: 1, replica: 3
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -353.491537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.491537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.539246 (E_RNA)
where:
Base-Base interactions energy: -256.858
where: short stacking energy: -105.131
Base-Backbone interact. energy: 1.487
local terms energy: -98.167798
where:
bonds (distance) C4'-P energy: -19.898
bonds (distance) P-C4' energy: -22.172
flat angles C4'-P-C4' energy: -19.510
flat angles P-C4'-P energy: -11.923
tors. eta vs tors. theta energy: -24.663
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: 274
Temperature: 0.964286
Total energy: -349.910875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.910875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.007840 (E_RNA)
where:
Base-Base interactions energy: -253.553
where: short stacking energy: -95.659
Base-Backbone interact. energy: 0.929
local terms energy: -97.384479
where:
bonds (distance) C4'-P energy: -19.889
bonds (distance) P-C4' energy: -19.563
flat angles C4'-P-C4' energy: -19.469
flat angles P-C4'-P energy: -16.056
tors. eta vs tors. theta energy: -22.408
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 274
Temperature: 1.028571
Total energy: -341.702343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.702343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.870291 (E_RNA)
where:
Base-Base interactions energy: -244.494
where: short stacking energy: -98.222
Base-Backbone interact. energy: 0.233
local terms energy: -97.609208
where:
bonds (distance) C4'-P energy: -18.742
bonds (distance) P-C4' energy: -17.500
flat angles C4'-P-C4' energy: -21.739
flat angles P-C4'-P energy: -14.478
tors. eta vs tors. theta energy: -25.151
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 274
Temperature: 1.092857
Total energy: -317.749932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.749932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.818291 (E_RNA)
where:
Base-Base interactions energy: -230.434
where: short stacking energy: -89.321
Base-Backbone interact. energy: 0.052
local terms energy: -87.436952
where:
bonds (distance) C4'-P energy: -11.359
bonds (distance) P-C4' energy: -20.147
flat angles C4'-P-C4' energy: -21.280
flat angles P-C4'-P energy: -11.867
tors. eta vs tors. theta energy: -22.785
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: 274
Temperature: 1.157143
Total energy: -302.647041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.647041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.690167 (E_RNA)
where:
Base-Base interactions energy: -208.263
where: short stacking energy: -74.831
Base-Backbone interact. energy: -1.194
local terms energy: -93.233155
where:
bonds (distance) C4'-P energy: -16.490
bonds (distance) P-C4' energy: -19.355
flat angles C4'-P-C4' energy: -23.739
flat angles P-C4'-P energy: -15.043
tors. eta vs tors. theta energy: -18.606
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 274
Temperature: 1.221429
Total energy: -306.101032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.101032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.129966 (E_RNA)
where:
Base-Base interactions energy: -220.823
where: short stacking energy: -83.542
Base-Backbone interact. energy: -0.478
local terms energy: -84.828962
where:
bonds (distance) C4'-P energy: -14.007
bonds (distance) P-C4' energy: -12.117
flat angles C4'-P-C4' energy: -22.840
flat angles P-C4'-P energy: -12.406
tors. eta vs tors. theta energy: -23.458
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: 6
=====================================
Write number: 274
Temperature: 1.285714
Total energy: -289.360075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.360075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.393048 (E_RNA)
where:
Base-Base interactions energy: -225.832
where: short stacking energy: -81.134
Base-Backbone interact. energy: 6.862
local terms energy: -70.422617
where:
bonds (distance) C4'-P energy: -3.733
bonds (distance) P-C4' energy: -13.172
flat angles C4'-P-C4' energy: -19.336
flat angles P-C4'-P energy: -12.972
tors. eta vs tors. theta energy: -21.210
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -274.794132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.794132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.003827 (E_RNA)
where:
Base-Base interactions energy: -205.824
where: short stacking energy: -81.893
Base-Backbone interact. energy: -1.224
local terms energy: -67.955238
where:
bonds (distance) C4'-P energy: -5.933
bonds (distance) P-C4' energy: -16.359
flat angles C4'-P-C4' energy: -18.070
flat angles P-C4'-P energy: -8.522
tors. eta vs tors. theta energy: -19.070
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: 1, replica: 3
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -354.714002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.714002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.829703 (E_RNA)
where:
Base-Base interactions energy: -253.706
where: short stacking energy: -108.147
Base-Backbone interact. energy: 0.960
local terms energy: -102.082919
where:
bonds (distance) C4'-P energy: -14.748
bonds (distance) P-C4' energy: -20.275
flat angles C4'-P-C4' energy: -22.594
flat angles P-C4'-P energy: -16.548
tors. eta vs tors. theta energy: -27.917
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 275
Temperature: 0.964286
Total energy: -345.029403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.029403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.040008 (E_RNA)
where:
Base-Base interactions energy: -242.456
where: short stacking energy: -95.393
Base-Backbone interact. energy: -0.533
local terms energy: -102.051347
where:
bonds (distance) C4'-P energy: -20.014
bonds (distance) P-C4' energy: -21.001
flat angles C4'-P-C4' energy: -22.118
flat angles P-C4'-P energy: -14.089
tors. eta vs tors. theta energy: -24.829
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: 1
=====================================
Write number: 275
Temperature: 1.028571
Total energy: -343.861444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.861444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.895891 (E_RNA)
where:
Base-Base interactions energy: -250.483
where: short stacking energy: -96.049
Base-Backbone interact. energy: -0.998
local terms energy: -92.414918
where:
bonds (distance) C4'-P energy: -13.938
bonds (distance) P-C4' energy: -20.614
flat angles C4'-P-C4' energy: -18.930
flat angles P-C4'-P energy: -13.151
tors. eta vs tors. theta energy: -25.781
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 275
Temperature: 1.092857
Total energy: -316.750382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.750382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.019952 (E_RNA)
where:
Base-Base interactions energy: -227.454
where: short stacking energy: -92.907
Base-Backbone interact. energy: -0.396
local terms energy: -89.170548
where:
bonds (distance) C4'-P energy: -18.714
bonds (distance) P-C4' energy: -18.240
flat angles C4'-P-C4' energy: -15.033
flat angles P-C4'-P energy: -15.176
tors. eta vs tors. theta energy: -22.007
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: 5
=====================================
Write number: 275
Temperature: 1.157143
Total energy: -311.229832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.229832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.271044 (E_RNA)
where:
Base-Base interactions energy: -231.488
where: short stacking energy: -85.284
Base-Backbone interact. energy: -0.691
local terms energy: -79.091162
where:
bonds (distance) C4'-P energy: -10.016
bonds (distance) P-C4' energy: -18.241
flat angles C4'-P-C4' energy: -16.160
flat angles P-C4'-P energy: -12.809
tors. eta vs tors. theta energy: -21.866
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 275
Temperature: 1.221429
Total energy: -304.229294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.229294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.445307 (E_RNA)
where:
Base-Base interactions energy: -211.756
where: short stacking energy: -82.148
Base-Backbone interact. energy: 0.131
local terms energy: -92.820444
where:
bonds (distance) C4'-P energy: -16.809
bonds (distance) P-C4' energy: -22.127
flat angles C4'-P-C4' energy: -21.746
flat angles P-C4'-P energy: -14.046
tors. eta vs tors. theta energy: -18.093
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: 2
=====================================
Write number: 275
Temperature: 1.285714
Total energy: -280.131610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.131610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.270171 (E_RNA)
where:
Base-Base interactions energy: -205.694
where: short stacking energy: -79.737
Base-Backbone interact. energy: -0.361
local terms energy: -74.215719
where:
bonds (distance) C4'-P energy: -18.685
bonds (distance) P-C4' energy: -14.278
flat angles C4'-P-C4' energy: -17.182
flat angles P-C4'-P energy: -7.158
tors. eta vs tors. theta energy: -16.913
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: 275
Temperature: 1.350000
Total energy: -281.940560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.940560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.589704 (E_RNA)
where:
Base-Base interactions energy: -198.178
where: short stacking energy: -81.929
Base-Backbone interact. energy: -0.377
local terms energy: -84.035384
where:
bonds (distance) C4'-P energy: -18.496
bonds (distance) P-C4' energy: -16.796
flat angles C4'-P-C4' energy: -16.980
flat angles P-C4'-P energy: -10.963
tors. eta vs tors. theta energy: -20.799
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -350.435644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.435644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.604864 (E_RNA)
where:
Base-Base interactions energy: -248.352
where: short stacking energy: -99.635
Base-Backbone interact. energy: -0.860
local terms energy: -101.392431
where:
bonds (distance) C4'-P energy: -20.076
bonds (distance) P-C4' energy: -19.539
flat angles C4'-P-C4' energy: -21.633
flat angles P-C4'-P energy: -15.856
tors. eta vs tors. theta energy: -24.288
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 276
Temperature: 0.964286
Total energy: -346.771899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.771899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.919896 (E_RNA)
where:
Base-Base interactions energy: -252.049
where: short stacking energy: -99.457
Base-Backbone interact. energy: 0.922
local terms energy: -95.793203
where:
bonds (distance) C4'-P energy: -18.007
bonds (distance) P-C4' energy: -18.228
flat angles C4'-P-C4' energy: -20.534
flat angles P-C4'-P energy: -13.185
tors. eta vs tors. theta energy: -25.839
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 276
Temperature: 1.028571
Total energy: -332.583988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.583988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.765665 (E_RNA)
where:
Base-Base interactions energy: -233.881
where: short stacking energy: -90.542
Base-Backbone interact. energy: 0.243
local terms energy: -99.127793
where:
bonds (distance) C4'-P energy: -18.804
bonds (distance) P-C4' energy: -19.059
flat angles C4'-P-C4' energy: -19.647
flat angles P-C4'-P energy: -17.648
tors. eta vs tors. theta energy: -23.969
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 276
Temperature: 1.092857
Total energy: -321.553167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.553167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.059255 (E_RNA)
where:
Base-Base interactions energy: -230.476
where: short stacking energy: -102.041
Base-Backbone interact. energy: -0.714
local terms energy: -90.869158
where:
bonds (distance) C4'-P energy: -19.158
bonds (distance) P-C4' energy: -18.972
flat angles C4'-P-C4' energy: -18.992
flat angles P-C4'-P energy: -10.807
tors. eta vs tors. theta energy: -22.940
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: 5, replica: 6
=====================================
Write number: 276
Temperature: 1.157143
Total energy: -313.044569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.044569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.101103 (E_RNA)
where:
Base-Base interactions energy: -236.979
where: short stacking energy: -94.668
Base-Backbone interact. energy: -0.681
local terms energy: -75.440836
where:
bonds (distance) C4'-P energy: -5.657
bonds (distance) P-C4' energy: -18.284
flat angles C4'-P-C4' energy: -18.236
flat angles P-C4'-P energy: -12.307
tors. eta vs tors. theta energy: -20.957
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 276
Temperature: 1.221429
Total energy: -291.539294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.539294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.873937 (E_RNA)
where:
Base-Base interactions energy: -217.587
where: short stacking energy: -80.425
Base-Backbone interact. energy: -0.349
local terms energy: -73.937664
where:
bonds (distance) C4'-P energy: -11.676
bonds (distance) P-C4' energy: -13.424
flat angles C4'-P-C4' energy: -17.704
flat angles P-C4'-P energy: -12.875
tors. eta vs tors. theta energy: -18.259
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 276
Temperature: 1.285714
Total energy: -294.765820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.765820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.018971 (E_RNA)
where:
Base-Base interactions energy: -225.593
where: short stacking energy: -87.490
Base-Backbone interact. energy: 0.079
local terms energy: -69.505465
where:
bonds (distance) C4'-P energy: -7.705
bonds (distance) P-C4' energy: -14.266
flat angles C4'-P-C4' energy: -19.307
flat angles P-C4'-P energy: -8.474
tors. eta vs tors. theta energy: -19.753
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -280.564814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.564814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.881338 (E_RNA)
where:
Base-Base interactions energy: -198.635
where: short stacking energy: -78.671
Base-Backbone interact. energy: 1.039
local terms energy: -83.285655
where:
bonds (distance) C4'-P energy: -18.130
bonds (distance) P-C4' energy: -18.086
flat angles C4'-P-C4' energy: -14.602
flat angles P-C4'-P energy: -15.243
tors. eta vs tors. theta energy: -17.224
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -335.099231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.099231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.195316 (E_RNA)
where:
Base-Base interactions energy: -237.221
where: short stacking energy: -92.544
Base-Backbone interact. energy: -1.493
local terms energy: -96.481523
where:
bonds (distance) C4'-P energy: -15.439
bonds (distance) P-C4' energy: -19.698
flat angles C4'-P-C4' energy: -24.262
flat angles P-C4'-P energy: -16.255
tors. eta vs tors. theta energy: -20.828
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 277
Temperature: 0.964286
Total energy: -355.893516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.893516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.913139 (E_RNA)
where:
Base-Base interactions energy: -255.525
where: short stacking energy: -105.324
Base-Backbone interact. energy: -0.163
local terms energy: -100.224867
where:
bonds (distance) C4'-P energy: -19.899
bonds (distance) P-C4' energy: -19.358
flat angles C4'-P-C4' energy: -21.919
flat angles P-C4'-P energy: -12.353
tors. eta vs tors. theta energy: -26.696
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: 3
=====================================
Write number: 277
Temperature: 1.028571
Total energy: -335.922408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.922408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.973152 (E_RNA)
where:
Base-Base interactions energy: -237.343
where: short stacking energy: -95.372
Base-Backbone interact. energy: -0.245
local terms energy: -98.385630
where:
bonds (distance) C4'-P energy: -16.017
bonds (distance) P-C4' energy: -17.775
flat angles C4'-P-C4' energy: -19.965
flat angles P-C4'-P energy: -15.587
tors. eta vs tors. theta energy: -29.042
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 277
Temperature: 1.092857
Total energy: -335.461997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.461997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.656518 (E_RNA)
where:
Base-Base interactions energy: -240.137
where: short stacking energy: -101.072
Base-Backbone interact. energy: -0.988
local terms energy: -94.531739
where:
bonds (distance) C4'-P energy: -19.603
bonds (distance) P-C4' energy: -20.719
flat angles C4'-P-C4' energy: -22.329
flat angles P-C4'-P energy: -12.716
tors. eta vs tors. theta energy: -19.164
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 277
Temperature: 1.157143
Total energy: -313.704399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.704399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.977052 (E_RNA)
where:
Base-Base interactions energy: -229.508
where: short stacking energy: -86.149
Base-Backbone interact. energy: 0.744
local terms energy: -85.213366
where:
bonds (distance) C4'-P energy: -12.509
bonds (distance) P-C4' energy: -21.375
flat angles C4'-P-C4' energy: -19.092
flat angles P-C4'-P energy: -12.853
tors. eta vs tors. theta energy: -19.385
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: 7
=====================================
Write number: 277
Temperature: 1.221429
Total energy: -298.078848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.078848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.145777 (E_RNA)
where:
Base-Base interactions energy: -222.350
where: short stacking energy: -78.857
Base-Backbone interact. energy: -0.958
local terms energy: -74.838459
where:
bonds (distance) C4'-P energy: -15.459
bonds (distance) P-C4' energy: -14.260
flat angles C4'-P-C4' energy: -19.237
flat angles P-C4'-P energy: -8.291
tors. eta vs tors. theta energy: -17.591
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: 5
=====================================
Write number: 277
Temperature: 1.285714
Total energy: -297.384925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.384925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.433221 (E_RNA)
where:
Base-Base interactions energy: -210.957
where: short stacking energy: -83.753
Base-Backbone interact. energy: -0.539
local terms energy: -85.937550
where:
bonds (distance) C4'-P energy: -13.544
bonds (distance) P-C4' energy: -19.387
flat angles C4'-P-C4' energy: -21.965
flat angles P-C4'-P energy: -12.636
tors. eta vs tors. theta energy: -18.405
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -271.788506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.788506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.037943 (E_RNA)
where:
Base-Base interactions energy: -196.204
where: short stacking energy: -72.276
Base-Backbone interact. energy: 0.134
local terms energy: -75.968331
where:
bonds (distance) C4'-P energy: -9.652
bonds (distance) P-C4' energy: -22.980
flat angles C4'-P-C4' energy: -17.921
flat angles P-C4'-P energy: -12.851
tors. eta vs tors. theta energy: -12.565
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -352.426802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.426802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.438800 (E_RNA)
where:
Base-Base interactions energy: -251.256
where: short stacking energy: -98.623
Base-Backbone interact. energy: 0.045
local terms energy: -101.227106
where:
bonds (distance) C4'-P energy: -22.759
bonds (distance) P-C4' energy: -11.770
flat angles C4'-P-C4' energy: -23.699
flat angles P-C4'-P energy: -18.471
tors. eta vs tors. theta energy: -24.529
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 278
Temperature: 0.964286
Total energy: -339.148239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.148239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.284249 (E_RNA)
where:
Base-Base interactions energy: -239.708
where: short stacking energy: -93.896
Base-Backbone interact. energy: -1.313
local terms energy: -98.262744
where:
bonds (distance) C4'-P energy: -19.293
bonds (distance) P-C4' energy: -21.175
flat angles C4'-P-C4' energy: -20.974
flat angles P-C4'-P energy: -12.392
tors. eta vs tors. theta energy: -24.429
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: 3
=====================================
Write number: 278
Temperature: 1.028571
Total energy: -340.417803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.417803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.440643 (E_RNA)
where:
Base-Base interactions energy: -242.073
where: short stacking energy: -96.847
Base-Backbone interact. energy: 0.849
local terms energy: -99.216926
where:
bonds (distance) C4'-P energy: -17.849
bonds (distance) P-C4' energy: -19.667
flat angles C4'-P-C4' energy: -19.281
flat angles P-C4'-P energy: -14.369
tors. eta vs tors. theta energy: -28.050
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 278
Temperature: 1.092857
Total energy: -322.123706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.123706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.129105 (E_RNA)
where:
Base-Base interactions energy: -228.196
where: short stacking energy: -91.391
Base-Backbone interact. energy: -0.157
local terms energy: -93.775467
where:
bonds (distance) C4'-P energy: -18.822
bonds (distance) P-C4' energy: -21.559
flat angles C4'-P-C4' energy: -15.226
flat angles P-C4'-P energy: -15.828
tors. eta vs tors. theta energy: -22.340
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: 6
=====================================
Write number: 278
Temperature: 1.157143
Total energy: -320.354458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.354458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.542369 (E_RNA)
where:
Base-Base interactions energy: -225.002
where: short stacking energy: -83.199
Base-Backbone interact. energy: -0.667
local terms energy: -94.873097
where:
bonds (distance) C4'-P energy: -21.889
bonds (distance) P-C4' energy: -20.783
flat angles C4'-P-C4' energy: -16.052
flat angles P-C4'-P energy: -12.873
tors. eta vs tors. theta energy: -23.276
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 278
Temperature: 1.221429
Total energy: -295.212932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.212932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.393939 (E_RNA)
where:
Base-Base interactions energy: -210.753
where: short stacking energy: -86.031
Base-Backbone interact. energy: 0.698
local terms energy: -85.339383
where:
bonds (distance) C4'-P energy: -11.108
bonds (distance) P-C4' energy: -22.861
flat angles C4'-P-C4' energy: -17.617
flat angles P-C4'-P energy: -12.902
tors. eta vs tors. theta energy: -20.852
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 278
Temperature: 1.285714
Total energy: -297.114640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.114640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.212971 (E_RNA)
where:
Base-Base interactions energy: -225.821
where: short stacking energy: -84.125
Base-Backbone interact. energy: -0.739
local terms energy: -70.652843
where:
bonds (distance) C4'-P energy: -8.269
bonds (distance) P-C4' energy: -11.186
flat angles C4'-P-C4' energy: -18.025
flat angles P-C4'-P energy: -13.141
tors. eta vs tors. theta energy: -20.031
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: 8, replica: 5
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -300.400877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.400877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.413859 (E_RNA)
where:
Base-Base interactions energy: -206.944
where: short stacking energy: -80.585
Base-Backbone interact. energy: -0.923
local terms energy: -92.547104
where:
bonds (distance) C4'-P energy: -18.021
bonds (distance) P-C4' energy: -18.384
flat angles C4'-P-C4' energy: -21.129
flat angles P-C4'-P energy: -11.458
tors. eta vs tors. theta energy: -23.556
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: 1, replica: 1
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -354.701694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.701694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.702656 (E_RNA)
where:
Base-Base interactions energy: -256.738
where: short stacking energy: -102.228
Base-Backbone interact. energy: 0.075
local terms energy: -98.039290
where:
bonds (distance) C4'-P energy: -19.749
bonds (distance) P-C4' energy: -18.526
flat angles C4'-P-C4' energy: -20.939
flat angles P-C4'-P energy: -12.038
tors. eta vs tors. theta energy: -26.787
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: 3
=====================================
Write number: 279
Temperature: 0.964286
Total energy: -351.289329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.289329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.315492 (E_RNA)
where:
Base-Base interactions energy: -251.259
where: short stacking energy: -100.608
Base-Backbone interact. energy: 0.831
local terms energy: -100.887822
where:
bonds (distance) C4'-P energy: -13.122
bonds (distance) P-C4' energy: -21.523
flat angles C4'-P-C4' energy: -20.997
flat angles P-C4'-P energy: -18.013
tors. eta vs tors. theta energy: -27.233
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: 4
=====================================
Write number: 279
Temperature: 1.028571
Total energy: -333.582584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.582584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.601104 (E_RNA)
where:
Base-Base interactions energy: -243.592
where: short stacking energy: -98.266
Base-Backbone interact. energy: -0.255
local terms energy: -89.753707
where:
bonds (distance) C4'-P energy: -15.253
bonds (distance) P-C4' energy: -19.774
flat angles C4'-P-C4' energy: -23.620
flat angles P-C4'-P energy: -9.654
tors. eta vs tors. theta energy: -21.452
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 279
Temperature: 1.092857
Total energy: -328.469260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.469260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.623745 (E_RNA)
where:
Base-Base interactions energy: -231.026
where: short stacking energy: -86.270
Base-Backbone interact. energy: -0.207
local terms energy: -97.391333
where:
bonds (distance) C4'-P energy: -20.104
bonds (distance) P-C4' energy: -17.607
flat angles C4'-P-C4' energy: -21.493
flat angles P-C4'-P energy: -13.457
tors. eta vs tors. theta energy: -24.731
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 279
Temperature: 1.157143
Total energy: -325.214695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.214695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.266042 (E_RNA)
where:
Base-Base interactions energy: -234.574
where: short stacking energy: -90.924
Base-Backbone interact. energy: -0.836
local terms energy: -89.855705
where:
bonds (distance) C4'-P energy: -16.709
bonds (distance) P-C4' energy: -12.561
flat angles C4'-P-C4' energy: -20.130
flat angles P-C4'-P energy: -13.923
tors. eta vs tors. theta energy: -26.532
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 279
Temperature: 1.221429
Total energy: -317.335126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.335126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.391072 (E_RNA)
where:
Base-Base interactions energy: -235.125
where: short stacking energy: -91.369
Base-Backbone interact. energy: -0.250
local terms energy: -82.015770
where:
bonds (distance) C4'-P energy: -19.252
bonds (distance) P-C4' energy: -11.570
flat angles C4'-P-C4' energy: -18.275
flat angles P-C4'-P energy: -11.136
tors. eta vs tors. theta energy: -21.783
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: 279
Temperature: 1.285714
Total energy: -301.050961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.050961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.091273 (E_RNA)
where:
Base-Base interactions energy: -215.922
where: short stacking energy: -78.119
Base-Backbone interact. energy: 0.414
local terms energy: -85.583897
where:
bonds (distance) C4'-P energy: -11.482
bonds (distance) P-C4' energy: -19.542
flat angles C4'-P-C4' energy: -23.226
flat angles P-C4'-P energy: -11.898
tors. eta vs tors. theta energy: -19.436
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -281.000914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.000914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.118516 (E_RNA)
where:
Base-Base interactions energy: -201.328
where: short stacking energy: -74.221
Base-Backbone interact. energy: -0.853
local terms energy: -78.937128
where:
bonds (distance) C4'-P energy: -16.242
bonds (distance) P-C4' energy: -17.483
flat angles C4'-P-C4' energy: -15.827
flat angles P-C4'-P energy: -14.165
tors. eta vs tors. theta energy: -15.221
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: 3
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -353.920585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.920585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.035510 (E_RNA)
where:
Base-Base interactions energy: -255.053
where: short stacking energy: -101.611
Base-Backbone interact. energy: 0.896
local terms energy: -99.878238
where:
bonds (distance) C4'-P energy: -19.989
bonds (distance) P-C4' energy: -18.344
flat angles C4'-P-C4' energy: -23.514
flat angles P-C4'-P energy: -11.679
tors. eta vs tors. theta energy: -26.352
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: 1
=====================================
Write number: 280
Temperature: 0.964286
Total energy: -356.371924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.371924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.387335 (E_RNA)
where:
Base-Base interactions energy: -256.940
where: short stacking energy: -103.402
Base-Backbone interact. energy: 2.405
local terms energy: -101.852946
where:
bonds (distance) C4'-P energy: -16.382
bonds (distance) P-C4' energy: -18.109
flat angles C4'-P-C4' energy: -23.694
flat angles P-C4'-P energy: -16.508
tors. eta vs tors. theta energy: -27.160
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 280
Temperature: 1.028571
Total energy: -329.015037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.015037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.120243 (E_RNA)
where:
Base-Base interactions energy: -234.648
where: short stacking energy: -95.214
Base-Backbone interact. energy: -0.632
local terms energy: -93.840871
where:
bonds (distance) C4'-P energy: -16.600
bonds (distance) P-C4' energy: -20.558
flat angles C4'-P-C4' energy: -16.063
flat angles P-C4'-P energy: -15.272
tors. eta vs tors. theta energy: -25.347
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: 280
Temperature: 1.092857
Total energy: -327.153083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.153083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.172758 (E_RNA)
where:
Base-Base interactions energy: -243.407
where: short stacking energy: -93.823
Base-Backbone interact. energy: -0.751
local terms energy: -83.014688
where:
bonds (distance) C4'-P energy: -16.231
bonds (distance) P-C4' energy: -13.689
flat angles C4'-P-C4' energy: -20.099
flat angles P-C4'-P energy: -10.419
tors. eta vs tors. theta energy: -22.577
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 280
Temperature: 1.157143
Total energy: -309.892319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.892319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.073003 (E_RNA)
where:
Base-Base interactions energy: -221.049
where: short stacking energy: -86.668
Base-Backbone interact. energy: -0.532
local terms energy: -88.492225
where:
bonds (distance) C4'-P energy: -12.790
bonds (distance) P-C4' energy: -19.136
flat angles C4'-P-C4' energy: -23.225
flat angles P-C4'-P energy: -8.869
tors. eta vs tors. theta energy: -24.473
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 280
Temperature: 1.221429
Total energy: -294.094279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.094279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.316150 (E_RNA)
where:
Base-Base interactions energy: -204.958
where: short stacking energy: -79.806
Base-Backbone interact. energy: -0.120
local terms energy: -89.238592
where:
bonds (distance) C4'-P energy: -18.598
bonds (distance) P-C4' energy: -18.222
flat angles C4'-P-C4' energy: -21.152
flat angles P-C4'-P energy: -14.119
tors. eta vs tors. theta energy: -17.147
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 280
Temperature: 1.285714
Total energy: -297.880893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.880893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.929288 (E_RNA)
where:
Base-Base interactions energy: -209.988
where: short stacking energy: -74.776
Base-Backbone interact. energy: -1.113
local terms energy: -86.828739
where:
bonds (distance) C4'-P energy: -19.645
bonds (distance) P-C4' energy: -21.539
flat angles C4'-P-C4' energy: -22.033
flat angles P-C4'-P energy: -5.202
tors. eta vs tors. theta energy: -18.411
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -275.635710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.635710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.715299 (E_RNA)
where:
Base-Base interactions energy: -199.457
where: short stacking energy: -77.838
Base-Backbone interact. energy: -0.135
local terms energy: -76.122454
where:
bonds (distance) C4'-P energy: -14.645
bonds (distance) P-C4' energy: -14.066
flat angles C4'-P-C4' energy: -14.368
flat angles P-C4'-P energy: -13.356
tors. eta vs tors. theta energy: -19.687
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -351.844222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.844222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.893612 (E_RNA)
where:
Base-Base interactions energy: -252.095
where: short stacking energy: -103.116
Base-Backbone interact. energy: -0.768
local terms energy: -99.031552
where:
bonds (distance) C4'-P energy: -21.956
bonds (distance) P-C4' energy: -16.974
flat angles C4'-P-C4' energy: -21.969
flat angles P-C4'-P energy: -13.767
tors. eta vs tors. theta energy: -24.366
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 281
Temperature: 0.964286
Total energy: -351.713497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.713497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.728244 (E_RNA)
where:
Base-Base interactions energy: -248.165
where: short stacking energy: -96.626
Base-Backbone interact. energy: -0.549
local terms energy: -103.015103
where:
bonds (distance) C4'-P energy: -15.766
bonds (distance) P-C4' energy: -22.370
flat angles C4'-P-C4' energy: -23.606
flat angles P-C4'-P energy: -16.792
tors. eta vs tors. theta energy: -24.481
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 281
Temperature: 1.028571
Total energy: -326.535662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.535662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.640146 (E_RNA)
where:
Base-Base interactions energy: -232.492
where: short stacking energy: -92.456
Base-Backbone interact. energy: -1.199
local terms energy: -92.949587
where:
bonds (distance) C4'-P energy: -15.396
bonds (distance) P-C4' energy: -14.269
flat angles C4'-P-C4' energy: -22.271
flat angles P-C4'-P energy: -14.863
tors. eta vs tors. theta energy: -26.150
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 281
Temperature: 1.092857
Total energy: -319.539584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.539584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.729159 (E_RNA)
where:
Base-Base interactions energy: -225.509
where: short stacking energy: -89.290
Base-Backbone interact. energy: -0.646
local terms energy: -93.573833
where:
bonds (distance) C4'-P energy: -17.807
bonds (distance) P-C4' energy: -19.573
flat angles C4'-P-C4' energy: -19.621
flat angles P-C4'-P energy: -11.732
tors. eta vs tors. theta energy: -24.841
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 281
Temperature: 1.157143
Total energy: -313.638223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.638223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.688951 (E_RNA)
where:
Base-Base interactions energy: -222.859
where: short stacking energy: -90.118
Base-Backbone interact. energy: -0.276
local terms energy: -90.553908
where:
bonds (distance) C4'-P energy: -12.227
bonds (distance) P-C4' energy: -20.541
flat angles C4'-P-C4' energy: -16.854
flat angles P-C4'-P energy: -14.614
tors. eta vs tors. theta energy: -26.318
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 281
Temperature: 1.221429
Total energy: -300.489083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.489083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.511067 (E_RNA)
where:
Base-Base interactions energy: -214.572
where: short stacking energy: -85.216
Base-Backbone interact. energy: -1.274
local terms energy: -84.664688
where:
bonds (distance) C4'-P energy: -18.482
bonds (distance) P-C4' energy: -16.263
flat angles C4'-P-C4' energy: -16.485
flat angles P-C4'-P energy: -9.828
tors. eta vs tors. theta energy: -23.607
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 281
Temperature: 1.285714
Total energy: -296.187962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.187962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.344272 (E_RNA)
where:
Base-Base interactions energy: -213.835
where: short stacking energy: -75.081
Base-Backbone interact. energy: -0.245
local terms energy: -82.264710
where:
bonds (distance) C4'-P energy: -22.971
bonds (distance) P-C4' energy: -19.235
flat angles C4'-P-C4' energy: -15.751
flat angles P-C4'-P energy: -6.176
tors. eta vs tors. theta energy: -18.132
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -296.109744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.109744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.336559 (E_RNA)
where:
Base-Base interactions energy: -210.090
where: short stacking energy: -80.100
Base-Backbone interact. energy: 3.461
local terms energy: -89.707096
where:
bonds (distance) C4'-P energy: -18.371
bonds (distance) P-C4' energy: -17.617
flat angles C4'-P-C4' energy: -21.449
flat angles P-C4'-P energy: -13.741
tors. eta vs tors. theta energy: -18.529
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: 3
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -359.954493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.954493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.995869 (E_RNA)
where:
Base-Base interactions energy: -254.199
where: short stacking energy: -93.465
Base-Backbone interact. energy: -0.145
local terms energy: -105.651825
where:
bonds (distance) C4'-P energy: -20.510
bonds (distance) P-C4' energy: -23.955
flat angles C4'-P-C4' energy: -19.474
flat angles P-C4'-P energy: -16.281
tors. eta vs tors. theta energy: -25.431
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: 2, replica: 1
=====================================
Write number: 282
Temperature: 0.964286
Total energy: -353.779638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.779638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.847294 (E_RNA)
where:
Base-Base interactions energy: -260.338
where: short stacking energy: -100.449
Base-Backbone interact. energy: -0.189
local terms energy: -93.320519
where:
bonds (distance) C4'-P energy: -19.985
bonds (distance) P-C4' energy: -21.626
flat angles C4'-P-C4' energy: -18.891
flat angles P-C4'-P energy: -9.497
tors. eta vs tors. theta energy: -23.321
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 282
Temperature: 1.028571
Total energy: -329.075982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.075982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.137395 (E_RNA)
where:
Base-Base interactions energy: -237.818
where: short stacking energy: -96.706
Base-Backbone interact. energy: -0.247
local terms energy: -91.072164
where:
bonds (distance) C4'-P energy: -13.990
bonds (distance) P-C4' energy: -18.393
flat angles C4'-P-C4' energy: -21.011
flat angles P-C4'-P energy: -14.047
tors. eta vs tors. theta energy: -23.631
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 282
Temperature: 1.092857
Total energy: -318.810662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.810662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.902872 (E_RNA)
where:
Base-Base interactions energy: -228.556
where: short stacking energy: -97.742
Base-Backbone interact. energy: -1.269
local terms energy: -89.077405
where:
bonds (distance) C4'-P energy: -14.344
bonds (distance) P-C4' energy: -16.227
flat angles C4'-P-C4' energy: -18.830
flat angles P-C4'-P energy: -14.498
tors. eta vs tors. theta energy: -25.178
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 282
Temperature: 1.157143
Total energy: -307.933053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.933053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.045210 (E_RNA)
where:
Base-Base interactions energy: -218.385
where: short stacking energy: -79.518
Base-Backbone interact. energy: -0.238
local terms energy: -89.421965
where:
bonds (distance) C4'-P energy: -16.500
bonds (distance) P-C4' energy: -19.082
flat angles C4'-P-C4' energy: -16.643
flat angles P-C4'-P energy: -16.054
tors. eta vs tors. theta energy: -21.143
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: 8
=====================================
Write number: 282
Temperature: 1.221429
Total energy: -290.186956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.186956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.203432 (E_RNA)
where:
Base-Base interactions energy: -212.697
where: short stacking energy: -72.678
Base-Backbone interact. energy: -0.355
local terms energy: -77.151685
where:
bonds (distance) C4'-P energy: -16.068
bonds (distance) P-C4' energy: -18.018
flat angles C4'-P-C4' energy: -16.965
flat angles P-C4'-P energy: -11.183
tors. eta vs tors. theta energy: -14.918
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 282
Temperature: 1.285714
Total energy: -287.231160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.231160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.272738 (E_RNA)
where:
Base-Base interactions energy: -204.998
where: short stacking energy: -80.764
Base-Backbone interact. energy: -0.326
local terms energy: -81.948854
where:
bonds (distance) C4'-P energy: -15.919
bonds (distance) P-C4' energy: -17.021
flat angles C4'-P-C4' energy: -16.949
flat angles P-C4'-P energy: -12.375
tors. eta vs tors. theta energy: -19.686
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: 5
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -276.492799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.492799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.492799 (E_RNA)
where:
Base-Base interactions energy: -189.424
where: short stacking energy: -65.987
Base-Backbone interact. energy: -0.710
local terms energy: -86.359177
where:
bonds (distance) C4'-P energy: -18.209
bonds (distance) P-C4' energy: -17.361
flat angles C4'-P-C4' energy: -17.023
flat angles P-C4'-P energy: -17.212
tors. eta vs tors. theta energy: -16.554
Dist. restrs. and SS energy: 0.000 (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: 3
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -354.549970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.549970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.735100 (E_RNA)
where:
Base-Base interactions energy: -253.795
where: short stacking energy: -102.211
Base-Backbone interact. energy: -0.432
local terms energy: -100.507816
where:
bonds (distance) C4'-P energy: -19.053
bonds (distance) P-C4' energy: -19.122
flat angles C4'-P-C4' energy: -22.704
flat angles P-C4'-P energy: -11.476
tors. eta vs tors. theta energy: -28.152
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 283
Temperature: 0.964286
Total energy: -352.627841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.627841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.653374 (E_RNA)
where:
Base-Base interactions energy: -260.024
where: short stacking energy: -97.884
Base-Backbone interact. energy: -0.066
local terms energy: -92.563852
where:
bonds (distance) C4'-P energy: -13.912
bonds (distance) P-C4' energy: -19.867
flat angles C4'-P-C4' energy: -20.884
flat angles P-C4'-P energy: -14.258
tors. eta vs tors. theta energy: -23.643
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: 7
=====================================
Write number: 283
Temperature: 1.028571
Total energy: -334.492313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.492313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.517503 (E_RNA)
where:
Base-Base interactions energy: -250.202
where: short stacking energy: -97.303
Base-Backbone interact. energy: -0.316
local terms energy: -83.998884
where:
bonds (distance) C4'-P energy: -17.672
bonds (distance) P-C4' energy: -19.156
flat angles C4'-P-C4' energy: -15.433
flat angles P-C4'-P energy: -10.227
tors. eta vs tors. theta energy: -21.510
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 283
Temperature: 1.092857
Total energy: -318.879613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.879613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.915867 (E_RNA)
where:
Base-Base interactions energy: -225.234
where: short stacking energy: -88.749
Base-Backbone interact. energy: -1.054
local terms energy: -92.627300
where:
bonds (distance) C4'-P energy: -18.801
bonds (distance) P-C4' energy: -18.903
flat angles C4'-P-C4' energy: -20.520
flat angles P-C4'-P energy: -13.252
tors. eta vs tors. theta energy: -21.151
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: 4
=====================================
Write number: 283
Temperature: 1.157143
Total energy: -313.275784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.275784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.423752 (E_RNA)
where:
Base-Base interactions energy: -221.949
where: short stacking energy: -83.944
Base-Backbone interact. energy: -0.495
local terms energy: -90.979610
where:
bonds (distance) C4'-P energy: -21.087
bonds (distance) P-C4' energy: -17.685
flat angles C4'-P-C4' energy: -16.697
flat angles P-C4'-P energy: -11.695
tors. eta vs tors. theta energy: -23.816
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 283
Temperature: 1.221429
Total energy: -294.763843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.763843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.840065 (E_RNA)
where:
Base-Base interactions energy: -214.447
where: short stacking energy: -79.565
Base-Backbone interact. energy: -0.590
local terms energy: -79.803594
where:
bonds (distance) C4'-P energy: -17.505
bonds (distance) P-C4' energy: -18.770
flat angles C4'-P-C4' energy: -14.697
flat angles P-C4'-P energy: -10.305
tors. eta vs tors. theta energy: -18.526
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: 8
=====================================
Write number: 283
Temperature: 1.285714
Total energy: -277.591044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.591044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.674723 (E_RNA)
where:
Base-Base interactions energy: -198.622
where: short stacking energy: -75.528
Base-Backbone interact. energy: -0.474
local terms energy: -78.578314
where:
bonds (distance) C4'-P energy: -18.238
bonds (distance) P-C4' energy: -14.760
flat angles C4'-P-C4' energy: -14.719
flat angles P-C4'-P energy: -12.488
tors. eta vs tors. theta energy: -18.374
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: 5
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -285.026044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.026044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.384868 (E_RNA)
where:
Base-Base interactions energy: -207.907
where: short stacking energy: -75.934
Base-Backbone interact. energy: -0.434
local terms energy: -77.043642
where:
bonds (distance) C4'-P energy: -15.022
bonds (distance) P-C4' energy: -16.396
flat angles C4'-P-C4' energy: -19.381
flat angles P-C4'-P energy: -9.140
tors. eta vs tors. theta energy: -17.104
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: 1, replica: 1
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -341.268381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.268381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.281319 (E_RNA)
where:
Base-Base interactions energy: -250.571
where: short stacking energy: -97.633
Base-Backbone interact. energy: 2.115
local terms energy: -92.825615
where:
bonds (distance) C4'-P energy: -18.973
bonds (distance) P-C4' energy: -16.630
flat angles C4'-P-C4' energy: -20.142
flat angles P-C4'-P energy: -14.049
tors. eta vs tors. theta energy: -23.031
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: 3
=====================================
Write number: 284
Temperature: 0.964286
Total energy: -347.832225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.832225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.855891 (E_RNA)
where:
Base-Base interactions energy: -255.005
where: short stacking energy: -100.158
Base-Backbone interact. energy: 5.466
local terms energy: -98.316531
where:
bonds (distance) C4'-P energy: -17.734
bonds (distance) P-C4' energy: -18.431
flat angles C4'-P-C4' energy: -20.593
flat angles P-C4'-P energy: -12.758
tors. eta vs tors. theta energy: -28.801
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 284
Temperature: 1.028571
Total energy: -340.405695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.405695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.615223 (E_RNA)
where:
Base-Base interactions energy: -242.158
where: short stacking energy: -97.784
Base-Backbone interact. energy: -0.469
local terms energy: -97.988066
where:
bonds (distance) C4'-P energy: -17.877
bonds (distance) P-C4' energy: -21.926
flat angles C4'-P-C4' energy: -20.298
flat angles P-C4'-P energy: -16.633
tors. eta vs tors. theta energy: -21.254
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 284
Temperature: 1.092857
Total energy: -306.738263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.738263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.966361 (E_RNA)
where:
Base-Base interactions energy: -222.076
where: short stacking energy: -84.337
Base-Backbone interact. energy: -1.735
local terms energy: -83.154710
where:
bonds (distance) C4'-P energy: -14.339
bonds (distance) P-C4' energy: -20.845
flat angles C4'-P-C4' energy: -13.516
flat angles P-C4'-P energy: -15.002
tors. eta vs tors. theta energy: -19.452
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: 4
=====================================
Write number: 284
Temperature: 1.157143
Total energy: -315.740963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.740963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.751718 (E_RNA)
where:
Base-Base interactions energy: -225.115
where: short stacking energy: -88.477
Base-Backbone interact. energy: -0.301
local terms energy: -90.335898
where:
bonds (distance) C4'-P energy: -15.293
bonds (distance) P-C4' energy: -13.647
flat angles C4'-P-C4' energy: -20.935
flat angles P-C4'-P energy: -16.217
tors. eta vs tors. theta energy: -24.244
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: 2
=====================================
Write number: 284
Temperature: 1.221429
Total energy: -296.877693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.877693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.995916 (E_RNA)
where:
Base-Base interactions energy: -211.125
where: short stacking energy: -75.098
Base-Backbone interact. energy: -1.136
local terms energy: -84.734779
where:
bonds (distance) C4'-P energy: -18.488
bonds (distance) P-C4' energy: -18.604
flat angles C4'-P-C4' energy: -20.285
flat angles P-C4'-P energy: -11.929
tors. eta vs tors. theta energy: -15.429
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 284
Temperature: 1.285714
Total energy: -303.128292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.128292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.194889 (E_RNA)
where:
Base-Base interactions energy: -208.948
where: short stacking energy: -85.200
Base-Backbone interact. energy: -0.501
local terms energy: -93.745975
where:
bonds (distance) C4'-P energy: -21.251
bonds (distance) P-C4' energy: -18.645
flat angles C4'-P-C4' energy: -19.412
flat angles P-C4'-P energy: -14.332
tors. eta vs tors. theta energy: -20.106
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: 8
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -268.737107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.737107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.804982 (E_RNA)
where:
Base-Base interactions energy: -192.974
where: short stacking energy: -71.336
Base-Backbone interact. energy: -1.017
local terms energy: -74.813346
where:
bonds (distance) C4'-P energy: -18.300
bonds (distance) P-C4' energy: -17.511
flat angles C4'-P-C4' energy: -13.460
flat angles P-C4'-P energy: -14.175
tors. eta vs tors. theta energy: -11.367
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -350.619199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.619199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.729596 (E_RNA)
where:
Base-Base interactions energy: -252.847
where: short stacking energy: -100.789
Base-Backbone interact. energy: -1.086
local terms energy: -96.796044
where:
bonds (distance) C4'-P energy: -16.602
bonds (distance) P-C4' energy: -17.695
flat angles C4'-P-C4' energy: -21.616
flat angles P-C4'-P energy: -15.062
tors. eta vs tors. theta energy: -25.821
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: 3
=====================================
Write number: 285
Temperature: 0.964286
Total energy: -342.274003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.274003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.460526 (E_RNA)
where:
Base-Base interactions energy: -240.883
where: short stacking energy: -94.222
Base-Backbone interact. energy: 0.431
local terms energy: -102.008151
where:
bonds (distance) C4'-P energy: -20.101
bonds (distance) P-C4' energy: -17.984
flat angles C4'-P-C4' energy: -22.182
flat angles P-C4'-P energy: -15.897
tors. eta vs tors. theta energy: -25.844
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 285
Temperature: 1.028571
Total energy: -334.041361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.041361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.186237 (E_RNA)
where:
Base-Base interactions energy: -235.143
where: short stacking energy: -93.963
Base-Backbone interact. energy: -0.268
local terms energy: -98.775360
where:
bonds (distance) C4'-P energy: -18.719
bonds (distance) P-C4' energy: -21.528
flat angles C4'-P-C4' energy: -16.998
flat angles P-C4'-P energy: -16.816
tors. eta vs tors. theta energy: -24.714
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 285
Temperature: 1.092857
Total energy: -322.122827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.122827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.149728 (E_RNA)
where:
Base-Base interactions energy: -241.275
where: short stacking energy: -95.661
Base-Backbone interact. energy: -0.725
local terms energy: -80.149894
where:
bonds (distance) C4'-P energy: -9.507
bonds (distance) P-C4' energy: -13.756
flat angles C4'-P-C4' energy: -17.315
flat angles P-C4'-P energy: -14.383
tors. eta vs tors. theta energy: -25.188
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 285
Temperature: 1.157143
Total energy: -301.021274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.021274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.058413 (E_RNA)
where:
Base-Base interactions energy: -223.470
where: short stacking energy: -82.541
Base-Backbone interact. energy: -0.564
local terms energy: -77.024847
where:
bonds (distance) C4'-P energy: -15.718
bonds (distance) P-C4' energy: -19.547
flat angles C4'-P-C4' energy: -11.392
flat angles P-C4'-P energy: -12.750
tors. eta vs tors. theta energy: -17.619
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 285
Temperature: 1.221429
Total energy: -300.963372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.963372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.153772 (E_RNA)
where:
Base-Base interactions energy: -212.523
where: short stacking energy: -86.087
Base-Backbone interact. energy: -0.117
local terms energy: -88.513726
where:
bonds (distance) C4'-P energy: -20.913
bonds (distance) P-C4' energy: -19.337
flat angles C4'-P-C4' energy: -15.843
flat angles P-C4'-P energy: -10.845
tors. eta vs tors. theta energy: -21.576
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 285
Temperature: 1.285714
Total energy: -291.376095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.376095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.694033 (E_RNA)
where:
Base-Base interactions energy: -206.631
where: short stacking energy: -88.285
Base-Backbone interact. energy: -0.529
local terms energy: -84.534559
where:
bonds (distance) C4'-P energy: -15.608
bonds (distance) P-C4' energy: -15.888
flat angles C4'-P-C4' energy: -15.873
flat angles P-C4'-P energy: -13.372
tors. eta vs tors. theta energy: -23.793
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: 8
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -281.663283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.663283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.776571 (E_RNA)
where:
Base-Base interactions energy: -192.224
where: short stacking energy: -70.222
Base-Backbone interact. energy: -0.301
local terms energy: -89.251057
where:
bonds (distance) C4'-P energy: -18.682
bonds (distance) P-C4' energy: -23.283
flat angles C4'-P-C4' energy: -15.354
flat angles P-C4'-P energy: -12.944
tors. eta vs tors. theta energy: -18.988
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: 1, replica: 3
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -352.654999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.654999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.767384 (E_RNA)
where:
Base-Base interactions energy: -249.210
where: short stacking energy: -99.390
Base-Backbone interact. energy: 0.351
local terms energy: -103.908962
where:
bonds (distance) C4'-P energy: -17.708
bonds (distance) P-C4' energy: -18.194
flat angles C4'-P-C4' energy: -23.607
flat angles P-C4'-P energy: -17.437
tors. eta vs tors. theta energy: -26.962
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: 286
Temperature: 0.964286
Total energy: -343.248426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.248426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.349086 (E_RNA)
where:
Base-Base interactions energy: -249.482
where: short stacking energy: -92.651
Base-Backbone interact. energy: 0.257
local terms energy: -94.123592
where:
bonds (distance) C4'-P energy: -17.061
bonds (distance) P-C4' energy: -14.682
flat angles C4'-P-C4' energy: -17.991
flat angles P-C4'-P energy: -18.688
tors. eta vs tors. theta energy: -25.701
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 286
Temperature: 1.028571
Total energy: -337.091120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.091120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.200656 (E_RNA)
where:
Base-Base interactions energy: -244.670
where: short stacking energy: -93.993
Base-Backbone interact. energy: 1.325
local terms energy: -93.854986
where:
bonds (distance) C4'-P energy: -20.209
bonds (distance) P-C4' energy: -18.911
flat angles C4'-P-C4' energy: -19.946
flat angles P-C4'-P energy: -12.004
tors. eta vs tors. theta energy: -22.784
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 286
Temperature: 1.092857
Total energy: -324.977357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.977357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.058635 (E_RNA)
where:
Base-Base interactions energy: -229.218
where: short stacking energy: -91.671
Base-Backbone interact. energy: -0.530
local terms energy: -95.310676
where:
bonds (distance) C4'-P energy: -19.371
bonds (distance) P-C4' energy: -20.778
flat angles C4'-P-C4' energy: -19.748
flat angles P-C4'-P energy: -11.758
tors. eta vs tors. theta energy: -23.655
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 286
Temperature: 1.157143
Total energy: -300.208123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.208123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.322314 (E_RNA)
where:
Base-Base interactions energy: -212.042
where: short stacking energy: -85.437
Base-Backbone interact. energy: -0.730
local terms energy: -87.549893
where:
bonds (distance) C4'-P energy: -15.277
bonds (distance) P-C4' energy: -18.647
flat angles C4'-P-C4' energy: -16.826
flat angles P-C4'-P energy: -16.011
tors. eta vs tors. theta energy: -20.789
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: 6, replica: 6
=====================================
Write number: 286
Temperature: 1.221429
Total energy: -286.536644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.536644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.881814 (E_RNA)
where:
Base-Base interactions energy: -207.965
where: short stacking energy: -74.819
Base-Backbone interact. energy: 0.131
local terms energy: -79.048175
where:
bonds (distance) C4'-P energy: -16.515
bonds (distance) P-C4' energy: -9.313
flat angles C4'-P-C4' energy: -17.809
flat angles P-C4'-P energy: -17.138
tors. eta vs tors. theta energy: -18.273
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 286
Temperature: 1.285714
Total energy: -293.143219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.143219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.273334 (E_RNA)
where:
Base-Base interactions energy: -214.605
where: short stacking energy: -80.420
Base-Backbone interact. energy: 1.456
local terms energy: -80.124311
where:
bonds (distance) C4'-P energy: -14.646
bonds (distance) P-C4' energy: -19.427
flat angles C4'-P-C4' energy: -16.744
flat angles P-C4'-P energy: -7.812
tors. eta vs tors. theta energy: -21.496
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: 8
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -285.383625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.383625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.409643 (E_RNA)
where:
Base-Base interactions energy: -194.788
where: short stacking energy: -78.444
Base-Backbone interact. energy: 3.050
local terms energy: -93.671382
where:
bonds (distance) C4'-P energy: -21.383
bonds (distance) P-C4' energy: -23.476
flat angles C4'-P-C4' energy: -17.605
flat angles P-C4'-P energy: -13.968
tors. eta vs tors. theta energy: -17.239
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: 3
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -343.960898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.960898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.005575 (E_RNA)
where:
Base-Base interactions energy: -250.015
where: short stacking energy: -96.323
Base-Backbone interact. energy: 0.290
local terms energy: -94.280622
where:
bonds (distance) C4'-P energy: -16.160
bonds (distance) P-C4' energy: -19.230
flat angles C4'-P-C4' energy: -20.195
flat angles P-C4'-P energy: -15.220
tors. eta vs tors. theta energy: -23.475
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 287
Temperature: 0.964286
Total energy: -340.340561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.340561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.340621 (E_RNA)
where:
Base-Base interactions energy: -239.471
where: short stacking energy: -93.099
Base-Backbone interact. energy: 0.248
local terms energy: -101.117044
where:
bonds (distance) C4'-P energy: -18.933
bonds (distance) P-C4' energy: -24.191
flat angles C4'-P-C4' energy: -20.676
flat angles P-C4'-P energy: -12.040
tors. eta vs tors. theta energy: -25.277
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 287
Temperature: 1.028571
Total energy: -339.529050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.529050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.568037 (E_RNA)
where:
Base-Base interactions energy: -254.239
where: short stacking energy: -97.564
Base-Backbone interact. energy: -0.408
local terms energy: -84.920472
where:
bonds (distance) C4'-P energy: -18.743
bonds (distance) P-C4' energy: -18.948
flat angles C4'-P-C4' energy: -13.129
flat angles P-C4'-P energy: -11.317
tors. eta vs tors. theta energy: -22.783
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 287
Temperature: 1.092857
Total energy: -321.638195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.638195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.638195 (E_RNA)
where:
Base-Base interactions energy: -219.856
where: short stacking energy: -84.115
Base-Backbone interact. energy: -0.277
local terms energy: -101.505138
where:
bonds (distance) C4'-P energy: -19.634
bonds (distance) P-C4' energy: -20.511
flat angles C4'-P-C4' energy: -20.028
flat angles P-C4'-P energy: -14.720
tors. eta vs tors. theta energy: -26.613
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 287
Temperature: 1.157143
Total energy: -323.915093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.915093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.072248 (E_RNA)
where:
Base-Base interactions energy: -229.665
where: short stacking energy: -99.749
Base-Backbone interact. energy: -0.108
local terms energy: -94.299374
where:
bonds (distance) C4'-P energy: -20.233
bonds (distance) P-C4' energy: -14.126
flat angles C4'-P-C4' energy: -19.890
flat angles P-C4'-P energy: -16.677
tors. eta vs tors. theta energy: -23.373
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: 2
=====================================
Write number: 287
Temperature: 1.221429
Total energy: -311.332463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.332463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.499640 (E_RNA)
where:
Base-Base interactions energy: -214.299
where: short stacking energy: -90.141
Base-Backbone interact. energy: 1.365
local terms energy: -98.565455
where:
bonds (distance) C4'-P energy: -19.049
bonds (distance) P-C4' energy: -18.752
flat angles C4'-P-C4' energy: -21.454
flat angles P-C4'-P energy: -12.956
tors. eta vs tors. theta energy: -26.355
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: 7, replica: 6
=====================================
Write number: 287
Temperature: 1.285714
Total energy: -285.336385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.336385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.492047 (E_RNA)
where:
Base-Base interactions energy: -204.726
where: short stacking energy: -83.963
Base-Backbone interact. energy: -0.810
local terms energy: -79.955561
where:
bonds (distance) C4'-P energy: -14.873
bonds (distance) P-C4' energy: -22.169
flat angles C4'-P-C4' energy: -12.473
flat angles P-C4'-P energy: -11.429
tors. eta vs tors. theta energy: -19.011
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -301.916911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.916911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.257220 (E_RNA)
where:
Base-Base interactions energy: -221.897
where: short stacking energy: -93.571
Base-Backbone interact. energy: -0.304
local terms energy: -80.056468
where:
bonds (distance) C4'-P energy: -15.220
bonds (distance) P-C4' energy: -13.888
flat angles C4'-P-C4' energy: -18.522
flat angles P-C4'-P energy: -9.323
tors. eta vs tors. theta energy: -23.104
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -351.847892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.847892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.020545 (E_RNA)
where:
Base-Base interactions energy: -245.699
where: short stacking energy: -95.876
Base-Backbone interact. energy: -0.051
local terms energy: -106.269808
where:
bonds (distance) C4'-P energy: -20.945
bonds (distance) P-C4' energy: -20.931
flat angles C4'-P-C4' energy: -22.971
flat angles P-C4'-P energy: -15.808
tors. eta vs tors. theta energy: -25.614
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: 3
=====================================
Write number: 288
Temperature: 0.964286
Total energy: -344.835627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.835627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.846907 (E_RNA)
where:
Base-Base interactions energy: -250.431
where: short stacking energy: -92.983
Base-Backbone interact. energy: 0.169
local terms energy: -94.585149
where:
bonds (distance) C4'-P energy: -16.998
bonds (distance) P-C4' energy: -21.172
flat angles C4'-P-C4' energy: -17.949
flat angles P-C4'-P energy: -14.865
tors. eta vs tors. theta energy: -23.601
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: 4
=====================================
Write number: 288
Temperature: 1.028571
Total energy: -334.199526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.199526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.209154 (E_RNA)
where:
Base-Base interactions energy: -236.259
where: short stacking energy: -98.252
Base-Backbone interact. energy: -0.680
local terms energy: -97.269979
where:
bonds (distance) C4'-P energy: -17.202
bonds (distance) P-C4' energy: -16.733
flat angles C4'-P-C4' energy: -23.454
flat angles P-C4'-P energy: -16.199
tors. eta vs tors. theta energy: -23.681
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: 7
=====================================
Write number: 288
Temperature: 1.092857
Total energy: -321.142305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.142305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.341802 (E_RNA)
where:
Base-Base interactions energy: -239.855
where: short stacking energy: -95.519
Base-Backbone interact. energy: -0.318
local terms energy: -81.168303
where:
bonds (distance) C4'-P energy: -16.926
bonds (distance) P-C4' energy: -12.619
flat angles C4'-P-C4' energy: -17.326
flat angles P-C4'-P energy: -12.012
tors. eta vs tors. theta energy: -22.286
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 288
Temperature: 1.157143
Total energy: -324.490874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.490874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.506547 (E_RNA)
where:
Base-Base interactions energy: -236.888
where: short stacking energy: -89.302
Base-Backbone interact. energy: -1.049
local terms energy: -86.570310
where:
bonds (distance) C4'-P energy: -18.097
bonds (distance) P-C4' energy: -17.640
flat angles C4'-P-C4' energy: -14.599
flat angles P-C4'-P energy: -14.939
tors. eta vs tors. theta energy: -21.295
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: 6, replica: 5
=====================================
Write number: 288
Temperature: 1.221429
Total energy: -311.419202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.419202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.467645 (E_RNA)
where:
Base-Base interactions energy: -229.974
where: short stacking energy: -94.496
Base-Backbone interact. energy: -0.653
local terms energy: -80.841048
where:
bonds (distance) C4'-P energy: -12.724
bonds (distance) P-C4' energy: -13.246
flat angles C4'-P-C4' energy: -17.355
flat angles P-C4'-P energy: -13.968
tors. eta vs tors. theta energy: -23.549
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 288
Temperature: 1.285714
Total energy: -283.774646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.774646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.976372 (E_RNA)
where:
Base-Base interactions energy: -209.624
where: short stacking energy: -73.913
Base-Backbone interact. energy: 0.871
local terms energy: -75.224194
where:
bonds (distance) C4'-P energy: -15.940
bonds (distance) P-C4' energy: -18.953
flat angles C4'-P-C4' energy: -18.176
flat angles P-C4'-P energy: -2.118
tors. eta vs tors. theta energy: -20.037
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: 6
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -288.066721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.066721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.437223 (E_RNA)
where:
Base-Base interactions energy: -201.248
where: short stacking energy: -82.334
Base-Backbone interact. energy: -0.051
local terms energy: -87.137452
where:
bonds (distance) C4'-P energy: -11.497
bonds (distance) P-C4' energy: -20.355
flat angles C4'-P-C4' energy: -19.260
flat angles P-C4'-P energy: -13.205
tors. eta vs tors. theta energy: -22.820
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -350.049761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.049761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.084671 (E_RNA)
where:
Base-Base interactions energy: -251.659
where: short stacking energy: -102.812
Base-Backbone interact. energy: -1.009
local terms energy: -97.416336
where:
bonds (distance) C4'-P energy: -17.240
bonds (distance) P-C4' energy: -20.240
flat angles C4'-P-C4' energy: -17.817
flat angles P-C4'-P energy: -14.922
tors. eta vs tors. theta energy: -27.197
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 289
Temperature: 0.964286
Total energy: -340.079553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.079553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.255874 (E_RNA)
where:
Base-Base interactions energy: -243.523
where: short stacking energy: -98.103
Base-Backbone interact. energy: -0.986
local terms energy: -95.746421
where:
bonds (distance) C4'-P energy: -17.673
bonds (distance) P-C4' energy: -18.946
flat angles C4'-P-C4' energy: -22.971
flat angles P-C4'-P energy: -11.545
tors. eta vs tors. theta energy: -24.612
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: 4
=====================================
Write number: 289
Temperature: 1.028571
Total energy: -329.005064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.005064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.048087 (E_RNA)
where:
Base-Base interactions energy: -232.735
where: short stacking energy: -86.964
Base-Backbone interact. energy: -0.742
local terms energy: -95.570762
where:
bonds (distance) C4'-P energy: -16.255
bonds (distance) P-C4' energy: -21.262
flat angles C4'-P-C4' energy: -18.654
flat angles P-C4'-P energy: -15.599
tors. eta vs tors. theta energy: -23.800
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: 2
=====================================
Write number: 289
Temperature: 1.092857
Total energy: -317.874440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.874440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.986558 (E_RNA)
where:
Base-Base interactions energy: -228.839
where: short stacking energy: -92.052
Base-Backbone interact. energy: 0.489
local terms energy: -89.636309
where:
bonds (distance) C4'-P energy: -14.860
bonds (distance) P-C4' energy: -17.287
flat angles C4'-P-C4' energy: -18.425
flat angles P-C4'-P energy: -15.529
tors. eta vs tors. theta energy: -23.535
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: 7
=====================================
Write number: 289
Temperature: 1.157143
Total energy: -315.269187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.269187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.558266 (E_RNA)
where:
Base-Base interactions energy: -223.029
where: short stacking energy: -87.482
Base-Backbone interact. energy: -0.501
local terms energy: -92.028539
where:
bonds (distance) C4'-P energy: -16.341
bonds (distance) P-C4' energy: -17.841
flat angles C4'-P-C4' energy: -20.881
flat angles P-C4'-P energy: -13.379
tors. eta vs tors. theta energy: -23.587
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 289
Temperature: 1.221429
Total energy: -309.820539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.820539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.218593 (E_RNA)
where:
Base-Base interactions energy: -225.768
where: short stacking energy: -83.170
Base-Backbone interact. energy: 0.922
local terms energy: -85.372726
where:
bonds (distance) C4'-P energy: -11.394
bonds (distance) P-C4' energy: -20.718
flat angles C4'-P-C4' energy: -17.931
flat angles P-C4'-P energy: -12.770
tors. eta vs tors. theta energy: -22.561
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: 8
=====================================
Write number: 289
Temperature: 1.285714
Total energy: -285.117493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.117493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.215426 (E_RNA)
where:
Base-Base interactions energy: -213.134
where: short stacking energy: -78.920
Base-Backbone interact. energy: 1.499
local terms energy: -73.580125
where:
bonds (distance) C4'-P energy: -16.641
bonds (distance) P-C4' energy: -13.814
flat angles C4'-P-C4' energy: -9.597
flat angles P-C4'-P energy: -13.726
tors. eta vs tors. theta energy: -19.802
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: 8, replica: 6
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -276.798249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.798249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.503671 (E_RNA)
where:
Base-Base interactions energy: -194.850
where: short stacking energy: -77.318
Base-Backbone interact. energy: -0.225
local terms energy: -82.428399
where:
bonds (distance) C4'-P energy: -16.519
bonds (distance) P-C4' energy: -14.804
flat angles C4'-P-C4' energy: -20.812
flat angles P-C4'-P energy: -10.818
tors. eta vs tors. theta energy: -19.475
Dist. restrs. and SS energy: 0.705 (S_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: 290
Temperature: 0.900000
Total energy: -356.992375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.992375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.228256 (E_RNA)
where:
Base-Base interactions energy: -254.031
where: short stacking energy: -98.636
Base-Backbone interact. energy: 0.592
local terms energy: -103.788657
where:
bonds (distance) C4'-P energy: -22.266
bonds (distance) P-C4' energy: -22.581
flat angles C4'-P-C4' energy: -22.414
flat angles P-C4'-P energy: -12.842
tors. eta vs tors. theta energy: -23.685
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: 1
=====================================
Write number: 290
Temperature: 0.964286
Total energy: -356.312871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.312871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.316224 (E_RNA)
where:
Base-Base interactions energy: -250.422
where: short stacking energy: -98.292
Base-Backbone interact. energy: -0.370
local terms energy: -105.523343
where:
bonds (distance) C4'-P energy: -20.665
bonds (distance) P-C4' energy: -20.947
flat angles C4'-P-C4' energy: -21.722
flat angles P-C4'-P energy: -15.159
tors. eta vs tors. theta energy: -27.031
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: 4
=====================================
Write number: 290
Temperature: 1.028571
Total energy: -328.229412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.229412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.234058 (E_RNA)
where:
Base-Base interactions energy: -228.386
where: short stacking energy: -90.586
Base-Backbone interact. energy: -0.840
local terms energy: -99.007580
where:
bonds (distance) C4'-P energy: -21.698
bonds (distance) P-C4' energy: -20.859
flat angles C4'-P-C4' energy: -20.796
flat angles P-C4'-P energy: -15.795
tors. eta vs tors. theta energy: -19.859
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: 2
=====================================
Write number: 290
Temperature: 1.092857
Total energy: -323.913921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.913921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.075251 (E_RNA)
where:
Base-Base interactions energy: -224.731
where: short stacking energy: -91.469
Base-Backbone interact. energy: -0.067
local terms energy: -99.276977
where:
bonds (distance) C4'-P energy: -17.376
bonds (distance) P-C4' energy: -20.158
flat angles C4'-P-C4' energy: -20.809
flat angles P-C4'-P energy: -17.052
tors. eta vs tors. theta energy: -23.882
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 290
Temperature: 1.157143
Total energy: -311.923463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.923463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.082884 (E_RNA)
where:
Base-Base interactions energy: -227.627
where: short stacking energy: -80.723
Base-Backbone interact. energy: -0.212
local terms energy: -84.243981
where:
bonds (distance) C4'-P energy: -19.736
bonds (distance) P-C4' energy: -15.256
flat angles C4'-P-C4' energy: -13.760
flat angles P-C4'-P energy: -13.906
tors. eta vs tors. theta energy: -21.586
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: 5
=====================================
Write number: 290
Temperature: 1.221429
Total energy: -313.129166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.129166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.245292 (E_RNA)
where:
Base-Base interactions energy: -225.676
where: short stacking energy: -89.597
Base-Backbone interact. energy: -0.258
local terms energy: -87.311431
where:
bonds (distance) C4'-P energy: -11.735
bonds (distance) P-C4' energy: -21.049
flat angles C4'-P-C4' energy: -20.085
flat angles P-C4'-P energy: -12.216
tors. eta vs tors. theta energy: -22.227
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 290
Temperature: 1.285714
Total energy: -293.133812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.133812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.189212 (E_RNA)
where:
Base-Base interactions energy: -214.233
where: short stacking energy: -75.441
Base-Backbone interact. energy: -0.216
local terms energy: -78.740015
where:
bonds (distance) C4'-P energy: -18.014
bonds (distance) P-C4' energy: -14.990
flat angles C4'-P-C4' energy: -15.470
flat angles P-C4'-P energy: -9.092
tors. eta vs tors. theta energy: -21.174
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: 8, replica: 8
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -278.103408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.103408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.269148 (E_RNA)
where:
Base-Base interactions energy: -193.272
where: short stacking energy: -74.325
Base-Backbone interact. energy: -0.253
local terms energy: -84.744520
where:
bonds (distance) C4'-P energy: -12.847
bonds (distance) P-C4' energy: -16.302
flat angles C4'-P-C4' energy: -18.911
flat angles P-C4'-P energy: -17.935
tors. eta vs tors. theta energy: -18.749
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: 3
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -351.493869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.493869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.601723 (E_RNA)
where:
Base-Base interactions energy: -254.864
where: short stacking energy: -96.128
Base-Backbone interact. energy: -0.607
local terms energy: -96.130182
where:
bonds (distance) C4'-P energy: -14.937
bonds (distance) P-C4' energy: -22.278
flat angles C4'-P-C4' energy: -21.203
flat angles P-C4'-P energy: -15.593
tors. eta vs tors. theta energy: -22.120
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 291
Temperature: 0.964286
Total energy: -346.885045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.885045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.960637 (E_RNA)
where:
Base-Base interactions energy: -247.182
where: short stacking energy: -98.376
Base-Backbone interact. energy: 0.896
local terms energy: -100.674986
where:
bonds (distance) C4'-P energy: -21.574
bonds (distance) P-C4' energy: -19.872
flat angles C4'-P-C4' energy: -20.407
flat angles P-C4'-P energy: -13.794
tors. eta vs tors. theta energy: -25.027
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 291
Temperature: 1.028571
Total energy: -335.804105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.804105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.811732 (E_RNA)
where:
Base-Base interactions energy: -236.254
where: short stacking energy: -91.494
Base-Backbone interact. energy: -0.407
local terms energy: -99.150575
where:
bonds (distance) C4'-P energy: -17.757
bonds (distance) P-C4' energy: -19.759
flat angles C4'-P-C4' energy: -22.564
flat angles P-C4'-P energy: -13.658
tors. eta vs tors. theta energy: -25.413
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: 7
=====================================
Write number: 291
Temperature: 1.092857
Total energy: -330.916746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.916746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.916746 (E_RNA)
where:
Base-Base interactions energy: -236.474
where: short stacking energy: -93.710
Base-Backbone interact. energy: -0.151
local terms energy: -94.291361
where:
bonds (distance) C4'-P energy: -16.185
bonds (distance) P-C4' energy: -22.440
flat angles C4'-P-C4' energy: -18.951
flat angles P-C4'-P energy: -14.293
tors. eta vs tors. theta energy: -22.422
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 291
Temperature: 1.157143
Total energy: -314.230646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.230646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.399352 (E_RNA)
where:
Base-Base interactions energy: -223.395
where: short stacking energy: -89.106
Base-Backbone interact. energy: -0.127
local terms energy: -90.877468
where:
bonds (distance) C4'-P energy: -20.717
bonds (distance) P-C4' energy: -10.948
flat angles C4'-P-C4' energy: -21.766
flat angles P-C4'-P energy: -11.422
tors. eta vs tors. theta energy: -26.024
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: 6
=====================================
Write number: 291
Temperature: 1.221429
Total energy: -298.710573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.710573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.967005 (E_RNA)
where:
Base-Base interactions energy: -209.234
where: short stacking energy: -80.930
Base-Backbone interact. energy: -1.341
local terms energy: -88.392041
where:
bonds (distance) C4'-P energy: -21.427
bonds (distance) P-C4' energy: -17.635
flat angles C4'-P-C4' energy: -17.268
flat angles P-C4'-P energy: -15.569
tors. eta vs tors. theta energy: -16.493
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 291
Temperature: 1.285714
Total energy: -292.292631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.292631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.478686 (E_RNA)
where:
Base-Base interactions energy: -218.203
where: short stacking energy: -79.497
Base-Backbone interact. energy: -0.833
local terms energy: -73.442689
where:
bonds (distance) C4'-P energy: -12.243
bonds (distance) P-C4' energy: -19.072
flat angles C4'-P-C4' energy: -14.983
flat angles P-C4'-P energy: -11.215
tors. eta vs tors. theta energy: -15.930
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: 8
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -285.241711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.241711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.826061 (E_RNA)
where:
Base-Base interactions energy: -199.108
where: short stacking energy: -82.067
Base-Backbone interact. energy: -1.415
local terms energy: -85.303310
where:
bonds (distance) C4'-P energy: -20.882
bonds (distance) P-C4' energy: -11.984
flat angles C4'-P-C4' energy: -18.357
flat angles P-C4'-P energy: -11.598
tors. eta vs tors. theta energy: -22.481
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: 1, replica: 1
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -345.680602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.680602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.749583 (E_RNA)
where:
Base-Base interactions energy: -253.452
where: short stacking energy: -93.296
Base-Backbone interact. energy: 0.309
local terms energy: -92.606402
where:
bonds (distance) C4'-P energy: -13.021
bonds (distance) P-C4' energy: -18.798
flat angles C4'-P-C4' energy: -23.244
flat angles P-C4'-P energy: -14.856
tors. eta vs tors. theta energy: -22.687
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: 292
Temperature: 0.964286
Total energy: -347.527510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.527510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.553364 (E_RNA)
where:
Base-Base interactions energy: -248.176
where: short stacking energy: -96.856
Base-Backbone interact. energy: 0.728
local terms energy: -100.105509
where:
bonds (distance) C4'-P energy: -15.930
bonds (distance) P-C4' energy: -20.259
flat angles C4'-P-C4' energy: -24.205
flat angles P-C4'-P energy: -13.939
tors. eta vs tors. theta energy: -25.771
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: 7
=====================================
Write number: 292
Temperature: 1.028571
Total energy: -334.539477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.539477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.622170 (E_RNA)
where:
Base-Base interactions energy: -234.929
where: short stacking energy: -97.064
Base-Backbone interact. energy: -0.320
local terms energy: -99.372274
where:
bonds (distance) C4'-P energy: -22.026
bonds (distance) P-C4' energy: -19.148
flat angles C4'-P-C4' energy: -22.894
flat angles P-C4'-P energy: -13.053
tors. eta vs tors. theta energy: -22.252
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: 4
=====================================
Write number: 292
Temperature: 1.092857
Total energy: -318.709698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.709698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.741716 (E_RNA)
where:
Base-Base interactions energy: -229.129
where: short stacking energy: -91.876
Base-Backbone interact. energy: -0.304
local terms energy: -89.308709
where:
bonds (distance) C4'-P energy: -17.997
bonds (distance) P-C4' energy: -17.544
flat angles C4'-P-C4' energy: -19.073
flat angles P-C4'-P energy: -12.889
tors. eta vs tors. theta energy: -21.805
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 292
Temperature: 1.157143
Total energy: -320.779469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.779469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.958451 (E_RNA)
where:
Base-Base interactions energy: -230.458
where: short stacking energy: -92.769
Base-Backbone interact. energy: -0.050
local terms energy: -90.450383
where:
bonds (distance) C4'-P energy: -14.431
bonds (distance) P-C4' energy: -21.030
flat angles C4'-P-C4' energy: -19.930
flat angles P-C4'-P energy: -12.367
tors. eta vs tors. theta energy: -22.693
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 292
Temperature: 1.221429
Total energy: -283.811924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.811924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.935352 (E_RNA)
where:
Base-Base interactions energy: -204.618
where: short stacking energy: -73.346
Base-Backbone interact. energy: -0.369
local terms energy: -78.948645
where:
bonds (distance) C4'-P energy: -13.427
bonds (distance) P-C4' energy: -13.784
flat angles C4'-P-C4' energy: -20.610
flat angles P-C4'-P energy: -16.160
tors. eta vs tors. theta energy: -14.968
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 292
Temperature: 1.285714
Total energy: -282.489691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.489691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.657561 (E_RNA)
where:
Base-Base interactions energy: -200.681
where: short stacking energy: -69.286
Base-Backbone interact. energy: -1.146
local terms energy: -80.829912
where:
bonds (distance) C4'-P energy: -20.527
bonds (distance) P-C4' energy: -15.044
flat angles C4'-P-C4' energy: -15.630
flat angles P-C4'-P energy: -10.604
tors. eta vs tors. theta energy: -19.025
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: 5
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -268.342701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.342701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.636837 (E_RNA)
where:
Base-Base interactions energy: -193.266
where: short stacking energy: -74.945
Base-Backbone interact. energy: -0.506
local terms energy: -74.865019
where:
bonds (distance) C4'-P energy: -15.941
bonds (distance) P-C4' energy: -16.280
flat angles C4'-P-C4' energy: -15.308
flat angles P-C4'-P energy: -11.678
tors. eta vs tors. theta energy: -15.659
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: 1
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -347.081451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.081451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.113744 (E_RNA)
where:
Base-Base interactions energy: -246.250
where: short stacking energy: -101.457
Base-Backbone interact. energy: -0.198
local terms energy: -100.665957
where:
bonds (distance) C4'-P energy: -20.709
bonds (distance) P-C4' energy: -20.112
flat angles C4'-P-C4' energy: -19.852
flat angles P-C4'-P energy: -14.353
tors. eta vs tors. theta energy: -25.640
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: 293
Temperature: 0.964286
Total energy: -356.095879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.095879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.112293 (E_RNA)
where:
Base-Base interactions energy: -258.063
where: short stacking energy: -107.435
Base-Backbone interact. energy: 1.150
local terms energy: -99.198688
where:
bonds (distance) C4'-P energy: -19.873
bonds (distance) P-C4' energy: -16.004
flat angles C4'-P-C4' energy: -19.505
flat angles P-C4'-P energy: -16.247
tors. eta vs tors. theta energy: -27.570
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 293
Temperature: 1.028571
Total energy: -336.337084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.337084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.465582 (E_RNA)
where:
Base-Base interactions energy: -237.794
where: short stacking energy: -90.260
Base-Backbone interact. energy: -0.665
local terms energy: -98.007140
where:
bonds (distance) C4'-P energy: -16.830
bonds (distance) P-C4' energy: -18.709
flat angles C4'-P-C4' energy: -22.448
flat angles P-C4'-P energy: -15.549
tors. eta vs tors. theta energy: -24.471
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: 293
Temperature: 1.092857
Total energy: -318.227215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.227215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.516000 (E_RNA)
where:
Base-Base interactions energy: -222.568
where: short stacking energy: -93.132
Base-Backbone interact. energy: -0.907
local terms energy: -95.040621
where:
bonds (distance) C4'-P energy: -18.554
bonds (distance) P-C4' energy: -18.800
flat angles C4'-P-C4' energy: -20.243
flat angles P-C4'-P energy: -15.642
tors. eta vs tors. theta energy: -21.802
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 293
Temperature: 1.157143
Total energy: -320.047669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.047669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.122466 (E_RNA)
where:
Base-Base interactions energy: -239.556
where: short stacking energy: -98.443
Base-Backbone interact. energy: -0.493
local terms energy: -80.073602
where:
bonds (distance) C4'-P energy: -10.710
bonds (distance) P-C4' energy: -14.008
flat angles C4'-P-C4' energy: -18.729
flat angles P-C4'-P energy: -14.021
tors. eta vs tors. theta energy: -22.606
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 293
Temperature: 1.221429
Total energy: -302.323652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.323652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.624451 (E_RNA)
where:
Base-Base interactions energy: -216.743
where: short stacking energy: -85.272
Base-Backbone interact. energy: -0.579
local terms energy: -85.301865
where:
bonds (distance) C4'-P energy: -17.312
bonds (distance) P-C4' energy: -20.541
flat angles C4'-P-C4' energy: -16.171
flat angles P-C4'-P energy: -12.138
tors. eta vs tors. theta energy: -19.141
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 293
Temperature: 1.285714
Total energy: -274.676513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.676513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.798072 (E_RNA)
where:
Base-Base interactions energy: -199.658
where: short stacking energy: -77.265
Base-Backbone interact. energy: -1.476
local terms energy: -73.664520
where:
bonds (distance) C4'-P energy: -15.113
bonds (distance) P-C4' energy: -13.588
flat angles C4'-P-C4' energy: -14.338
flat angles P-C4'-P energy: -11.707
tors. eta vs tors. theta energy: -18.918
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -271.020408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.020408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.171690 (E_RNA)
where:
Base-Base interactions energy: -186.941
where: short stacking energy: -68.016
Base-Backbone interact. energy: 0.912
local terms energy: -85.143020
where:
bonds (distance) C4'-P energy: -20.432
bonds (distance) P-C4' energy: -18.144
flat angles C4'-P-C4' energy: -17.675
flat angles P-C4'-P energy: -12.159
tors. eta vs tors. theta energy: -16.734
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: 3
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -358.327210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.327210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.333385 (E_RNA)
where:
Base-Base interactions energy: -251.996
where: short stacking energy: -104.809
Base-Backbone interact. energy: -0.983
local terms energy: -105.354296
where:
bonds (distance) C4'-P energy: -20.819
bonds (distance) P-C4' energy: -18.502
flat angles C4'-P-C4' energy: -22.208
flat angles P-C4'-P energy: -16.886
tors. eta vs tors. theta energy: -26.939
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: 1
=====================================
Write number: 294
Temperature: 0.964286
Total energy: -353.663296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.663296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.709006 (E_RNA)
where:
Base-Base interactions energy: -251.596
where: short stacking energy: -102.993
Base-Backbone interact. energy: 0.231
local terms energy: -102.343934
where:
bonds (distance) C4'-P energy: -17.589
bonds (distance) P-C4' energy: -18.662
flat angles C4'-P-C4' energy: -22.020
flat angles P-C4'-P energy: -17.469
tors. eta vs tors. theta energy: -26.605
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 294
Temperature: 1.028571
Total energy: -332.897256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.897256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.963883 (E_RNA)
where:
Base-Base interactions energy: -243.150
where: short stacking energy: -96.877
Base-Backbone interact. energy: -0.332
local terms energy: -89.481713
where:
bonds (distance) C4'-P energy: -16.276
bonds (distance) P-C4' energy: -21.306
flat angles C4'-P-C4' energy: -19.171
flat angles P-C4'-P energy: -8.954
tors. eta vs tors. theta energy: -23.775
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 294
Temperature: 1.092857
Total energy: -319.217781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.217781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.286056 (E_RNA)
where:
Base-Base interactions energy: -233.058
where: short stacking energy: -90.109
Base-Backbone interact. energy: -0.201
local terms energy: -86.027167
where:
bonds (distance) C4'-P energy: -13.238
bonds (distance) P-C4' energy: -21.514
flat angles C4'-P-C4' energy: -17.606
flat angles P-C4'-P energy: -12.563
tors. eta vs tors. theta energy: -21.106
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 294
Temperature: 1.157143
Total energy: -309.648790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.648790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.885990 (E_RNA)
where:
Base-Base interactions energy: -225.255
where: short stacking energy: -81.622
Base-Backbone interact. energy: -0.383
local terms energy: -84.248223
where:
bonds (distance) C4'-P energy: -18.478
bonds (distance) P-C4' energy: -15.766
flat angles C4'-P-C4' energy: -16.726
flat angles P-C4'-P energy: -14.901
tors. eta vs tors. theta energy: -18.377
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 294
Temperature: 1.221429
Total energy: -312.530954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.530954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.530954 (E_RNA)
where:
Base-Base interactions energy: -221.826
where: short stacking energy: -82.597
Base-Backbone interact. energy: -1.214
local terms energy: -89.491117
where:
bonds (distance) C4'-P energy: -16.275
bonds (distance) P-C4' energy: -19.205
flat angles C4'-P-C4' energy: -20.466
flat angles P-C4'-P energy: -12.946
tors. eta vs tors. theta energy: -20.599
Dist. restrs. and SS energy: -0.000 (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: 294
Temperature: 1.285714
Total energy: -292.810569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.810569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.937573 (E_RNA)
where:
Base-Base interactions energy: -205.935
where: short stacking energy: -82.496
Base-Backbone interact. energy: -0.439
local terms energy: -86.563153
where:
bonds (distance) C4'-P energy: -19.203
bonds (distance) P-C4' energy: -13.707
flat angles C4'-P-C4' energy: -18.851
flat angles P-C4'-P energy: -12.948
tors. eta vs tors. theta energy: -21.853
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: 5
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -284.643072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.643072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.841336 (E_RNA)
where:
Base-Base interactions energy: -199.439
where: short stacking energy: -76.971
Base-Backbone interact. energy: -0.233
local terms energy: -85.169233
where:
bonds (distance) C4'-P energy: -15.410
bonds (distance) P-C4' energy: -19.351
flat angles C4'-P-C4' energy: -19.259
flat angles P-C4'-P energy: -13.935
tors. eta vs tors. theta energy: -17.215
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -342.562412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.562412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.577592 (E_RNA)
where:
Base-Base interactions energy: -241.854
where: short stacking energy: -95.422
Base-Backbone interact. energy: 0.259
local terms energy: -100.982360
where:
bonds (distance) C4'-P energy: -18.424
bonds (distance) P-C4' energy: -21.901
flat angles C4'-P-C4' energy: -20.651
flat angles P-C4'-P energy: -16.429
tors. eta vs tors. theta energy: -23.578
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: 295
Temperature: 0.964286
Total energy: -350.376570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.376570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.433700 (E_RNA)
where:
Base-Base interactions energy: -250.950
where: short stacking energy: -100.885
Base-Backbone interact. energy: -0.804
local terms energy: -98.680102
where:
bonds (distance) C4'-P energy: -19.545
bonds (distance) P-C4' energy: -18.496
flat angles C4'-P-C4' energy: -20.717
flat angles P-C4'-P energy: -16.822
tors. eta vs tors. theta energy: -23.101
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 295
Temperature: 1.028571
Total energy: -330.622680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.622680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.685003 (E_RNA)
where:
Base-Base interactions energy: -236.885
where: short stacking energy: -87.176
Base-Backbone interact. energy: -0.207
local terms energy: -93.593645
where:
bonds (distance) C4'-P energy: -16.763
bonds (distance) P-C4' energy: -20.504
flat angles C4'-P-C4' energy: -18.331
flat angles P-C4'-P energy: -13.462
tors. eta vs tors. theta energy: -24.533
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 295
Temperature: 1.092857
Total energy: -328.983980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.983980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.089071 (E_RNA)
where:
Base-Base interactions energy: -234.921
where: short stacking energy: -94.407
Base-Backbone interact. energy: -1.345
local terms energy: -92.822617
where:
bonds (distance) C4'-P energy: -20.643
bonds (distance) P-C4' energy: -17.438
flat angles C4'-P-C4' energy: -18.257
flat angles P-C4'-P energy: -14.444
tors. eta vs tors. theta energy: -22.040
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 295
Temperature: 1.157143
Total energy: -318.587582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.587582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.722842 (E_RNA)
where:
Base-Base interactions energy: -222.760
where: short stacking energy: -85.751
Base-Backbone interact. energy: -0.481
local terms energy: -95.481441
where:
bonds (distance) C4'-P energy: -21.611
bonds (distance) P-C4' energy: -17.144
flat angles C4'-P-C4' energy: -20.330
flat angles P-C4'-P energy: -15.522
tors. eta vs tors. theta energy: -20.875
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 295
Temperature: 1.221429
Total energy: -304.833314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.833314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.838822 (E_RNA)
where:
Base-Base interactions energy: -226.906
where: short stacking energy: -90.423
Base-Backbone interact. energy: 0.343
local terms energy: -78.275940
where:
bonds (distance) C4'-P energy: -15.307
bonds (distance) P-C4' energy: -13.836
flat angles C4'-P-C4' energy: -13.542
flat angles P-C4'-P energy: -10.131
tors. eta vs tors. theta energy: -25.460
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: 7, replica: 8
=====================================
Write number: 295
Temperature: 1.285714
Total energy: -283.055602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.055602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.439501 (E_RNA)
where:
Base-Base interactions energy: -203.346
where: short stacking energy: -71.142
Base-Backbone interact. energy: -0.893
local terms energy: -79.201121
where:
bonds (distance) C4'-P energy: -13.701
bonds (distance) P-C4' energy: -15.892
flat angles C4'-P-C4' energy: -19.920
flat angles P-C4'-P energy: -10.620
tors. eta vs tors. theta energy: -19.068
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -269.074683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.074683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.370124 (E_RNA)
where:
Base-Base interactions energy: -199.329
where: short stacking energy: -74.263
Base-Backbone interact. energy: -0.502
local terms energy: -69.538566
where:
bonds (distance) C4'-P energy: -7.713
bonds (distance) P-C4' energy: -19.146
flat angles C4'-P-C4' energy: -13.437
flat angles P-C4'-P energy: -11.818
tors. eta vs tors. theta energy: -17.425
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: 1, replica: 1
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -350.395341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.395341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.416609 (E_RNA)
where:
Base-Base interactions energy: -250.903
where: short stacking energy: -103.412
Base-Backbone interact. energy: -0.351
local terms energy: -99.162217
where:
bonds (distance) C4'-P energy: -19.047
bonds (distance) P-C4' energy: -17.184
flat angles C4'-P-C4' energy: -21.424
flat angles P-C4'-P energy: -16.565
tors. eta vs tors. theta energy: -24.942
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: 3
=====================================
Write number: 296
Temperature: 0.964286
Total energy: -350.013560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.013560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.020986 (E_RNA)
where:
Base-Base interactions energy: -255.020
where: short stacking energy: -96.098
Base-Backbone interact. energy: 0.470
local terms energy: -95.470768
where:
bonds (distance) C4'-P energy: -21.604
bonds (distance) P-C4' energy: -22.112
flat angles C4'-P-C4' energy: -19.511
flat angles P-C4'-P energy: -7.348
tors. eta vs tors. theta energy: -24.895
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: 7
=====================================
Write number: 296
Temperature: 1.028571
Total energy: -327.577358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.577358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.727128 (E_RNA)
where:
Base-Base interactions energy: -233.107
where: short stacking energy: -95.310
Base-Backbone interact. energy: -0.248
local terms energy: -94.371563
where:
bonds (distance) C4'-P energy: -17.418
bonds (distance) P-C4' energy: -17.312
flat angles C4'-P-C4' energy: -20.698
flat angles P-C4'-P energy: -17.912
tors. eta vs tors. theta energy: -21.032
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 296
Temperature: 1.092857
Total energy: -322.131208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.131208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.160944 (E_RNA)
where:
Base-Base interactions energy: -227.911
where: short stacking energy: -89.161
Base-Backbone interact. energy: -0.113
local terms energy: -94.136853
where:
bonds (distance) C4'-P energy: -14.271
bonds (distance) P-C4' energy: -19.463
flat angles C4'-P-C4' energy: -17.871
flat angles P-C4'-P energy: -16.789
tors. eta vs tors. theta energy: -25.742
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 296
Temperature: 1.157143
Total energy: -317.185772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.185772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.263827 (E_RNA)
where:
Base-Base interactions energy: -223.291
where: short stacking energy: -89.745
Base-Backbone interact. energy: -0.327
local terms energy: -93.645397
where:
bonds (distance) C4'-P energy: -19.788
bonds (distance) P-C4' energy: -17.678
flat angles C4'-P-C4' energy: -21.147
flat angles P-C4'-P energy: -13.418
tors. eta vs tors. theta energy: -21.614
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: 2
=====================================
Write number: 296
Temperature: 1.221429
Total energy: -303.944482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.944482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.944482 (E_RNA)
where:
Base-Base interactions energy: -218.019
where: short stacking energy: -91.129
Base-Backbone interact. energy: -0.084
local terms energy: -85.840985
where:
bonds (distance) C4'-P energy: -15.458
bonds (distance) P-C4' energy: -14.148
flat angles C4'-P-C4' energy: -19.352
flat angles P-C4'-P energy: -9.598
tors. eta vs tors. theta energy: -27.284
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 296
Temperature: 1.285714
Total energy: -288.425424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.425424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.607789 (E_RNA)
where:
Base-Base interactions energy: -200.880
where: short stacking energy: -77.989
Base-Backbone interact. energy: 1.822
local terms energy: -89.549972
where:
bonds (distance) C4'-P energy: -17.598
bonds (distance) P-C4' energy: -16.219
flat angles C4'-P-C4' energy: -19.638
flat angles P-C4'-P energy: -14.168
tors. eta vs tors. theta energy: -21.927
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: 8, replica: 8
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -290.764008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.764008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.866263 (E_RNA)
where:
Base-Base interactions energy: -217.801
where: short stacking energy: -89.611
Base-Backbone interact. energy: -0.260
local terms energy: -72.805441
where:
bonds (distance) C4'-P energy: -13.174
bonds (distance) P-C4' energy: -14.417
flat angles C4'-P-C4' energy: -15.341
flat angles P-C4'-P energy: -9.264
tors. eta vs tors. theta energy: -20.610
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -357.772729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.772729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.884238 (E_RNA)
where:
Base-Base interactions energy: -253.179
where: short stacking energy: -101.637
Base-Backbone interact. energy: -1.097
local terms energy: -103.608093
where:
bonds (distance) C4'-P energy: -19.178
bonds (distance) P-C4' energy: -18.173
flat angles C4'-P-C4' energy: -23.372
flat angles P-C4'-P energy: -16.306
tors. eta vs tors. theta energy: -26.579
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: 3
=====================================
Write number: 297
Temperature: 0.964286
Total energy: -351.638324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.638324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.664264 (E_RNA)
where:
Base-Base interactions energy: -251.920
where: short stacking energy: -101.767
Base-Backbone interact. energy: 0.474
local terms energy: -100.218088
where:
bonds (distance) C4'-P energy: -18.096
bonds (distance) P-C4' energy: -16.152
flat angles C4'-P-C4' energy: -20.905
flat angles P-C4'-P energy: -18.322
tors. eta vs tors. theta energy: -26.743
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: 7
=====================================
Write number: 297
Temperature: 1.028571
Total energy: -330.106496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.106496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.369363 (E_RNA)
where:
Base-Base interactions energy: -233.762
where: short stacking energy: -90.121
Base-Backbone interact. energy: -0.164
local terms energy: -96.442971
where:
bonds (distance) C4'-P energy: -19.943
bonds (distance) P-C4' energy: -18.704
flat angles C4'-P-C4' energy: -24.027
flat angles P-C4'-P energy: -12.527
tors. eta vs tors. theta energy: -21.242
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 297
Temperature: 1.092857
Total energy: -320.754692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.754692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.847586 (E_RNA)
where:
Base-Base interactions energy: -226.616
where: short stacking energy: -96.926
Base-Backbone interact. energy: 0.290
local terms energy: -94.521822
where:
bonds (distance) C4'-P energy: -19.777
bonds (distance) P-C4' energy: -18.039
flat angles C4'-P-C4' energy: -19.322
flat angles P-C4'-P energy: -13.603
tors. eta vs tors. theta energy: -23.781
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 297
Temperature: 1.157143
Total energy: -308.889149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.889149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.889149 (E_RNA)
where:
Base-Base interactions energy: -213.354
where: short stacking energy: -79.287
Base-Backbone interact. energy: -0.793
local terms energy: -94.741507
where:
bonds (distance) C4'-P energy: -19.880
bonds (distance) P-C4' energy: -21.440
flat angles C4'-P-C4' energy: -17.448
flat angles P-C4'-P energy: -14.726
tors. eta vs tors. theta energy: -21.247
Dist. restrs. and SS energy: -0.000 (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: 297
Temperature: 1.221429
Total energy: -301.561904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.561904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.593159 (E_RNA)
where:
Base-Base interactions energy: -209.725
where: short stacking energy: -80.925
Base-Backbone interact. energy: -1.441
local terms energy: -90.427413
where:
bonds (distance) C4'-P energy: -20.543
bonds (distance) P-C4' energy: -17.625
flat angles C4'-P-C4' energy: -19.551
flat angles P-C4'-P energy: -11.118
tors. eta vs tors. theta energy: -21.591
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: 2
=====================================
Write number: 297
Temperature: 1.285714
Total energy: -276.280140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.280140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.498525 (E_RNA)
where:
Base-Base interactions energy: -196.794
where: short stacking energy: -76.882
Base-Backbone interact. energy: -0.114
local terms energy: -79.590685
where:
bonds (distance) C4'-P energy: -17.909
bonds (distance) P-C4' energy: -16.878
flat angles C4'-P-C4' energy: -19.302
flat angles P-C4'-P energy: -10.629
tors. eta vs tors. theta energy: -14.872
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -275.629673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.629673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.828537 (E_RNA)
where:
Base-Base interactions energy: -203.616
where: short stacking energy: -70.536
Base-Backbone interact. energy: -0.250
local terms energy: -71.963226
where:
bonds (distance) C4'-P energy: -12.661
bonds (distance) P-C4' energy: -16.752
flat angles C4'-P-C4' energy: -15.603
flat angles P-C4'-P energy: -11.432
tors. eta vs tors. theta energy: -15.515
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -356.884286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.884286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.961079 (E_RNA)
where:
Base-Base interactions energy: -253.168
where: short stacking energy: -104.459
Base-Backbone interact. energy: 0.827
local terms energy: -104.620043
where:
bonds (distance) C4'-P energy: -19.276
bonds (distance) P-C4' energy: -21.872
flat angles C4'-P-C4' energy: -20.950
flat angles P-C4'-P energy: -16.863
tors. eta vs tors. theta energy: -25.658
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 298
Temperature: 0.964286
Total energy: -350.201741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.201741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.257601 (E_RNA)
where:
Base-Base interactions energy: -257.073
where: short stacking energy: -103.055
Base-Backbone interact. energy: -0.535
local terms energy: -92.650125
where:
bonds (distance) C4'-P energy: -15.439
bonds (distance) P-C4' energy: -17.078
flat angles C4'-P-C4' energy: -17.705
flat angles P-C4'-P energy: -15.103
tors. eta vs tors. theta energy: -27.325
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 298
Temperature: 1.028571
Total energy: -333.922825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.922825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.124283 (E_RNA)
where:
Base-Base interactions energy: -235.699
where: short stacking energy: -101.143
Base-Backbone interact. energy: -0.507
local terms energy: -97.918535
where:
bonds (distance) C4'-P energy: -18.424
bonds (distance) P-C4' energy: -22.000
flat angles C4'-P-C4' energy: -20.478
flat angles P-C4'-P energy: -13.357
tors. eta vs tors. theta energy: -23.661
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 298
Temperature: 1.092857
Total energy: -327.245977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.245977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.652648 (E_RNA)
where:
Base-Base interactions energy: -235.221
where: short stacking energy: -93.976
Base-Backbone interact. energy: -0.322
local terms energy: -92.109437
where:
bonds (distance) C4'-P energy: -13.646
bonds (distance) P-C4' energy: -16.757
flat angles C4'-P-C4' energy: -21.063
flat angles P-C4'-P energy: -15.911
tors. eta vs tors. theta energy: -24.732
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: 5, replica: 5
=====================================
Write number: 298
Temperature: 1.157143
Total energy: -307.091681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.091681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.094038 (E_RNA)
where:
Base-Base interactions energy: -224.343
where: short stacking energy: -83.997
Base-Backbone interact. energy: -0.338
local terms energy: -82.412777
where:
bonds (distance) C4'-P energy: -18.523
bonds (distance) P-C4' energy: -10.747
flat angles C4'-P-C4' energy: -17.530
flat angles P-C4'-P energy: -12.853
tors. eta vs tors. theta energy: -22.760
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: 4
=====================================
Write number: 298
Temperature: 1.221429
Total energy: -310.511043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.511043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.606426 (E_RNA)
where:
Base-Base interactions energy: -219.940
where: short stacking energy: -90.889
Base-Backbone interact. energy: -0.500
local terms energy: -90.166390
where:
bonds (distance) C4'-P energy: -17.530
bonds (distance) P-C4' energy: -15.788
flat angles C4'-P-C4' energy: -20.736
flat angles P-C4'-P energy: -12.831
tors. eta vs tors. theta energy: -23.281
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 298
Temperature: 1.285714
Total energy: -284.903562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.903562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.922212 (E_RNA)
where:
Base-Base interactions energy: -198.900
where: short stacking energy: -76.002
Base-Backbone interact. energy: -0.765
local terms energy: -85.257100
where:
bonds (distance) C4'-P energy: -20.457
bonds (distance) P-C4' energy: -21.656
flat angles C4'-P-C4' energy: -16.011
flat angles P-C4'-P energy: -12.917
tors. eta vs tors. theta energy: -14.216
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: 8
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -279.393985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.393985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.734385 (E_RNA)
where:
Base-Base interactions energy: -208.123
where: short stacking energy: -78.518
Base-Backbone interact. energy: -0.090
local terms energy: -71.521826
where:
bonds (distance) C4'-P energy: -19.277
bonds (distance) P-C4' energy: -8.852
flat angles C4'-P-C4' energy: -17.188
flat angles P-C4'-P energy: -12.061
tors. eta vs tors. theta energy: -14.144
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -352.724510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.724510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.797583 (E_RNA)
where:
Base-Base interactions energy: -250.340
where: short stacking energy: -104.339
Base-Backbone interact. energy: 0.494
local terms energy: -102.951696
where:
bonds (distance) C4'-P energy: -17.996
bonds (distance) P-C4' energy: -23.178
flat angles C4'-P-C4' energy: -19.656
flat angles P-C4'-P energy: -15.764
tors. eta vs tors. theta energy: -26.357
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: 7
=====================================
Write number: 299
Temperature: 0.964286
Total energy: -334.336911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.336911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.565875 (E_RNA)
where:
Base-Base interactions energy: -230.188
where: short stacking energy: -93.339
Base-Backbone interact. energy: -0.548
local terms energy: -103.829723
where:
bonds (distance) C4'-P energy: -19.532
bonds (distance) P-C4' energy: -17.754
flat angles C4'-P-C4' energy: -22.268
flat angles P-C4'-P energy: -17.829
tors. eta vs tors. theta energy: -26.446
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 299
Temperature: 1.028571
Total energy: -344.211035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.211035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.211035 (E_RNA)
where:
Base-Base interactions energy: -252.659
where: short stacking energy: -103.602
Base-Backbone interact. energy: -0.122
local terms energy: -91.429989
where:
bonds (distance) C4'-P energy: -15.303
bonds (distance) P-C4' energy: -18.999
flat angles C4'-P-C4' energy: -18.993
flat angles P-C4'-P energy: -15.774
tors. eta vs tors. theta energy: -22.361
Dist. restrs. and SS energy: 0.000 (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: 299
Temperature: 1.092857
Total energy: -317.203776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.203776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.590165 (E_RNA)
where:
Base-Base interactions energy: -232.011
where: short stacking energy: -87.437
Base-Backbone interact. energy: -1.279
local terms energy: -84.299487
where:
bonds (distance) C4'-P energy: -16.727
bonds (distance) P-C4' energy: -20.552
flat angles C4'-P-C4' energy: -19.779
flat angles P-C4'-P energy: -9.717
tors. eta vs tors. theta energy: -17.523
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 299
Temperature: 1.157143
Total energy: -303.197191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.197191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.293503 (E_RNA)
where:
Base-Base interactions energy: -218.414
where: short stacking energy: -76.587
Base-Backbone interact. energy: -0.254
local terms energy: -84.625076
where:
bonds (distance) C4'-P energy: -19.274
bonds (distance) P-C4' energy: -16.196
flat angles C4'-P-C4' energy: -17.322
flat angles P-C4'-P energy: -12.687
tors. eta vs tors. theta energy: -19.146
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: 4
=====================================
Write number: 299
Temperature: 1.221429
Total energy: -300.813504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.813504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.906438 (E_RNA)
where:
Base-Base interactions energy: -212.413
where: short stacking energy: -82.534
Base-Backbone interact. energy: -0.203
local terms energy: -88.289732
where:
bonds (distance) C4'-P energy: -15.234
bonds (distance) P-C4' energy: -16.114
flat angles C4'-P-C4' energy: -19.345
flat angles P-C4'-P energy: -17.373
tors. eta vs tors. theta energy: -20.224
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: 2
=====================================
Write number: 299
Temperature: 1.285714
Total energy: -288.856928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.856928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.973659 (E_RNA)
where:
Base-Base interactions energy: -211.653
where: short stacking energy: -80.293
Base-Backbone interact. energy: -0.461
local terms energy: -76.859650
where:
bonds (distance) C4'-P energy: -13.171
bonds (distance) P-C4' energy: -15.081
flat angles C4'-P-C4' energy: -15.914
flat angles P-C4'-P energy: -15.539
tors. eta vs tors. theta energy: -17.154
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -293.633403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.633403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.651873 (E_RNA)
where:
Base-Base interactions energy: -217.922
where: short stacking energy: -79.379
Base-Backbone interact. energy: -0.653
local terms energy: -75.076760
where:
bonds (distance) C4'-P energy: -18.486
bonds (distance) P-C4' energy: -12.425
flat angles C4'-P-C4' energy: -14.594
flat angles P-C4'-P energy: -11.640
tors. eta vs tors. theta energy: -17.931
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: 1, replica: 3
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -352.796798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.796798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.796798 (E_RNA)
where:
Base-Base interactions energy: -254.753
where: short stacking energy: -103.925
Base-Backbone interact. energy: 0.721
local terms energy: -98.765153
where:
bonds (distance) C4'-P energy: -18.011
bonds (distance) P-C4' energy: -20.799
flat angles C4'-P-C4' energy: -19.950
flat angles P-C4'-P energy: -14.632
tors. eta vs tors. theta energy: -25.374
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: 2, replica: 7
=====================================
Write number: 300
Temperature: 0.964286
Total energy: -341.448383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.448383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.448383 (E_RNA)
where:
Base-Base interactions energy: -240.311
where: short stacking energy: -91.902
Base-Backbone interact. energy: -0.552
local terms energy: -100.585362
where:
bonds (distance) C4'-P energy: -19.666
bonds (distance) P-C4' energy: -20.718
flat angles C4'-P-C4' energy: -20.970
flat angles P-C4'-P energy: -14.731
tors. eta vs tors. theta energy: -24.501
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 300
Temperature: 1.028571
Total energy: -332.051887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.051887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.096188 (E_RNA)
where:
Base-Base interactions energy: -234.232
where: short stacking energy: -93.630
Base-Backbone interact. energy: 1.469
local terms energy: -99.333563
where:
bonds (distance) C4'-P energy: -18.976
bonds (distance) P-C4' energy: -20.802
flat angles C4'-P-C4' energy: -19.644
flat angles P-C4'-P energy: -14.093
tors. eta vs tors. theta energy: -25.818
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 300
Temperature: 1.092857
Total energy: -316.365418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.365418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.501557 (E_RNA)
where:
Base-Base interactions energy: -223.078
where: short stacking energy: -85.875
Base-Backbone interact. energy: 0.028
local terms energy: -93.451499
where:
bonds (distance) C4'-P energy: -16.532
bonds (distance) P-C4' energy: -21.469
flat angles C4'-P-C4' energy: -19.136
flat angles P-C4'-P energy: -14.042
tors. eta vs tors. theta energy: -22.272
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: 4
=====================================
Write number: 300
Temperature: 1.157143
Total energy: -311.544265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.544265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.608798 (E_RNA)
where:
Base-Base interactions energy: -220.420
where: short stacking energy: -85.005
Base-Backbone interact. energy: -0.627
local terms energy: -90.562163
where:
bonds (distance) C4'-P energy: -17.650
bonds (distance) P-C4' energy: -19.214
flat angles C4'-P-C4' energy: -17.710
flat angles P-C4'-P energy: -12.124
tors. eta vs tors. theta energy: -23.864
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: 300
Temperature: 1.221429
Total energy: -299.038118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.038118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.044790 (E_RNA)
where:
Base-Base interactions energy: -200.344
where: short stacking energy: -80.190
Base-Backbone interact. energy: -0.495
local terms energy: -98.205305
where:
bonds (distance) C4'-P energy: -20.962
bonds (distance) P-C4' energy: -14.682
flat angles C4'-P-C4' energy: -22.879
flat angles P-C4'-P energy: -14.469
tors. eta vs tors. theta energy: -25.213
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: 8
=====================================
Write number: 300
Temperature: 1.285714
Total energy: -287.385598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.385598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.759470 (E_RNA)
where:
Base-Base interactions energy: -216.198
where: short stacking energy: -86.344
Base-Backbone interact. energy: -0.296
local terms energy: -71.264646
where:
bonds (distance) C4'-P energy: -6.788
bonds (distance) P-C4' energy: -16.440
flat angles C4'-P-C4' energy: -18.398
flat angles P-C4'-P energy: -9.337
tors. eta vs tors. theta energy: -20.302
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -292.181228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.181228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.401757 (E_RNA)
where:
Base-Base interactions energy: -216.795
where: short stacking energy: -82.259
Base-Backbone interact. energy: -0.972
local terms energy: -74.634740
where:
bonds (distance) C4'-P energy: -12.298
bonds (distance) P-C4' energy: -13.858
flat angles C4'-P-C4' energy: -19.483
flat angles P-C4'-P energy: -8.743
tors. eta vs tors. theta energy: -20.253
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: 301
Temperature: 0.900000
Total energy: -352.596327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.596327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.849410 (E_RNA)
where:
Base-Base interactions energy: -251.208
where: short stacking energy: -100.208
Base-Backbone interact. energy: 2.018
local terms energy: -103.659053
where:
bonds (distance) C4'-P energy: -20.573
bonds (distance) P-C4' energy: -21.690
flat angles C4'-P-C4' energy: -20.275
flat angles P-C4'-P energy: -14.792
tors. eta vs tors. theta energy: -26.329
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: 1
=====================================
Write number: 301
Temperature: 0.964286
Total energy: -339.073588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.073588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.090783 (E_RNA)
where:
Base-Base interactions energy: -241.948
where: short stacking energy: -92.146
Base-Backbone interact. energy: 0.802
local terms energy: -97.944919
where:
bonds (distance) C4'-P energy: -22.808
bonds (distance) P-C4' energy: -18.097
flat angles C4'-P-C4' energy: -20.386
flat angles P-C4'-P energy: -13.191
tors. eta vs tors. theta energy: -23.463
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 301
Temperature: 1.028571
Total energy: -318.479727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.479727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.521095 (E_RNA)
where:
Base-Base interactions energy: -227.757
where: short stacking energy: -96.599
Base-Backbone interact. energy: -0.941
local terms energy: -89.823303
where:
bonds (distance) C4'-P energy: -15.749
bonds (distance) P-C4' energy: -20.441
flat angles C4'-P-C4' energy: -17.260
flat angles P-C4'-P energy: -9.445
tors. eta vs tors. theta energy: -26.928
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 301
Temperature: 1.092857
Total energy: -329.362663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.362663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.402170 (E_RNA)
where:
Base-Base interactions energy: -233.884
where: short stacking energy: -98.898
Base-Backbone interact. energy: -0.900
local terms energy: -94.617426
where:
bonds (distance) C4'-P energy: -20.394
bonds (distance) P-C4' energy: -20.285
flat angles C4'-P-C4' energy: -19.357
flat angles P-C4'-P energy: -9.836
tors. eta vs tors. theta energy: -24.747
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: 301
Temperature: 1.157143
Total energy: -317.590099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.590099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.905988 (E_RNA)
where:
Base-Base interactions energy: -219.461
where: short stacking energy: -84.840
Base-Backbone interact. energy: -0.578
local terms energy: -97.867104
where:
bonds (distance) C4'-P energy: -17.088
bonds (distance) P-C4' energy: -20.950
flat angles C4'-P-C4' energy: -21.705
flat angles P-C4'-P energy: -15.682
tors. eta vs tors. theta energy: -22.442
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 301
Temperature: 1.221429
Total energy: -311.200123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.200123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.321895 (E_RNA)
where:
Base-Base interactions energy: -220.217
where: short stacking energy: -78.819
Base-Backbone interact. energy: -0.787
local terms energy: -90.317989
where:
bonds (distance) C4'-P energy: -18.461
bonds (distance) P-C4' energy: -18.676
flat angles C4'-P-C4' energy: -16.992
flat angles P-C4'-P energy: -14.366
tors. eta vs tors. theta energy: -21.823
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: 5
=====================================
Write number: 301
Temperature: 1.285714
Total energy: -293.316500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.316500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.409709 (E_RNA)
where:
Base-Base interactions energy: -207.482
where: short stacking energy: -72.210
Base-Backbone interact. energy: -0.057
local terms energy: -85.870578
where:
bonds (distance) C4'-P energy: -20.506
bonds (distance) P-C4' energy: -16.632
flat angles C4'-P-C4' energy: -18.065
flat angles P-C4'-P energy: -11.387
tors. eta vs tors. theta energy: -19.281
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: 301
Temperature: 1.350000
Total energy: -279.451449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.451449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.496114 (E_RNA)
where:
Base-Base interactions energy: -193.713
where: short stacking energy: -75.553
Base-Backbone interact. energy: -1.014
local terms energy: -84.768852
where:
bonds (distance) C4'-P energy: -13.311
bonds (distance) P-C4' energy: -18.342
flat angles C4'-P-C4' energy: -19.938
flat angles P-C4'-P energy: -12.593
tors. eta vs tors. theta energy: -20.585
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: 3
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -350.866622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.866622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.099143 (E_RNA)
where:
Base-Base interactions energy: -250.675
where: short stacking energy: -102.799
Base-Backbone interact. energy: 1.099
local terms energy: -101.523863
where:
bonds (distance) C4'-P energy: -18.015
bonds (distance) P-C4' energy: -21.849
flat angles C4'-P-C4' energy: -22.942
flat angles P-C4'-P energy: -13.736
tors. eta vs tors. theta energy: -24.983
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 302
Temperature: 0.964286
Total energy: -342.487690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.487690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.487690 (E_RNA)
where:
Base-Base interactions energy: -245.669
where: short stacking energy: -93.581
Base-Backbone interact. energy: 1.213
local terms energy: -98.031771
where:
bonds (distance) C4'-P energy: -18.896
bonds (distance) P-C4' energy: -22.143
flat angles C4'-P-C4' energy: -19.659
flat angles P-C4'-P energy: -13.075
tors. eta vs tors. theta energy: -24.258
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 302
Temperature: 1.028571
Total energy: -330.918951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.918951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.007903 (E_RNA)
where:
Base-Base interactions energy: -235.743
where: short stacking energy: -96.210
Base-Backbone interact. energy: -1.026
local terms energy: -94.239166
where:
bonds (distance) C4'-P energy: -18.759
bonds (distance) P-C4' energy: -17.677
flat angles C4'-P-C4' energy: -19.090
flat angles P-C4'-P energy: -15.401
tors. eta vs tors. theta energy: -23.312
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 302
Temperature: 1.092857
Total energy: -317.699957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.699957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.793023 (E_RNA)
where:
Base-Base interactions energy: -229.279
where: short stacking energy: -89.899
Base-Backbone interact. energy: -0.327
local terms energy: -88.187136
where:
bonds (distance) C4'-P energy: -14.844
bonds (distance) P-C4' energy: -20.365
flat angles C4'-P-C4' energy: -12.215
flat angles P-C4'-P energy: -13.850
tors. eta vs tors. theta energy: -26.915
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 302
Temperature: 1.157143
Total energy: -313.092849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.092849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.108839 (E_RNA)
where:
Base-Base interactions energy: -227.213
where: short stacking energy: -87.405
Base-Backbone interact. energy: 0.298
local terms energy: -86.194442
where:
bonds (distance) C4'-P energy: -15.455
bonds (distance) P-C4' energy: -19.857
flat angles C4'-P-C4' energy: -20.468
flat angles P-C4'-P energy: -10.796
tors. eta vs tors. theta energy: -19.618
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 302
Temperature: 1.221429
Total energy: -308.950343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.950343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.964951 (E_RNA)
where:
Base-Base interactions energy: -216.961
where: short stacking energy: -82.165
Base-Backbone interact. energy: -0.629
local terms energy: -91.374776
where:
bonds (distance) C4'-P energy: -15.869
bonds (distance) P-C4' energy: -17.828
flat angles C4'-P-C4' energy: -21.681
flat angles P-C4'-P energy: -12.305
tors. eta vs tors. theta energy: -23.692
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 302
Temperature: 1.285714
Total energy: -286.022472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.022472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.124892 (E_RNA)
where:
Base-Base interactions energy: -204.939
where: short stacking energy: -77.313
Base-Backbone interact. energy: -0.473
local terms energy: -80.712774
where:
bonds (distance) C4'-P energy: -10.235
bonds (distance) P-C4' energy: -19.127
flat angles C4'-P-C4' energy: -18.692
flat angles P-C4'-P energy: -12.966
tors. eta vs tors. theta energy: -19.693
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -281.916906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.916906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.175262 (E_RNA)
where:
Base-Base interactions energy: -196.577
where: short stacking energy: -75.904
Base-Backbone interact. energy: -0.429
local terms energy: -85.168990
where:
bonds (distance) C4'-P energy: -15.216
bonds (distance) P-C4' energy: -17.245
flat angles C4'-P-C4' energy: -21.439
flat angles P-C4'-P energy: -10.625
tors. eta vs tors. theta energy: -20.645
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: 3
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -350.897771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.897771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.052950 (E_RNA)
where:
Base-Base interactions energy: -251.829
where: short stacking energy: -95.101
Base-Backbone interact. energy: 0.470
local terms energy: -99.694163
where:
bonds (distance) C4'-P energy: -18.482
bonds (distance) P-C4' energy: -23.991
flat angles C4'-P-C4' energy: -19.398
flat angles P-C4'-P energy: -10.964
tors. eta vs tors. theta energy: -26.859
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: 6
=====================================
Write number: 303
Temperature: 0.964286
Total energy: -336.274490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.274490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.356729 (E_RNA)
where:
Base-Base interactions energy: -232.664
where: short stacking energy: -93.180
Base-Backbone interact. energy: 0.051
local terms energy: -103.744066
where:
bonds (distance) C4'-P energy: -19.861
bonds (distance) P-C4' energy: -23.083
flat angles C4'-P-C4' energy: -17.394
flat angles P-C4'-P energy: -16.598
tors. eta vs tors. theta energy: -26.808
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: 303
Temperature: 1.028571
Total energy: -338.847355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.847355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.149950 (E_RNA)
where:
Base-Base interactions energy: -239.153
where: short stacking energy: -102.595
Base-Backbone interact. energy: 0.478
local terms energy: -100.474145
where:
bonds (distance) C4'-P energy: -18.077
bonds (distance) P-C4' energy: -19.093
flat angles C4'-P-C4' energy: -22.429
flat angles P-C4'-P energy: -13.459
tors. eta vs tors. theta energy: -27.416
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: 4, replica: 7
=====================================
Write number: 303
Temperature: 1.092857
Total energy: -317.946005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.946005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.217662 (E_RNA)
where:
Base-Base interactions energy: -220.231
where: short stacking energy: -92.037
Base-Backbone interact. energy: -1.075
local terms energy: -96.911943
where:
bonds (distance) C4'-P energy: -19.454
bonds (distance) P-C4' energy: -23.014
flat angles C4'-P-C4' energy: -11.470
flat angles P-C4'-P energy: -15.201
tors. eta vs tors. theta energy: -27.773
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: 8
=====================================
Write number: 303
Temperature: 1.157143
Total energy: -303.849163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.849163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.060579 (E_RNA)
where:
Base-Base interactions energy: -210.992
where: short stacking energy: -89.184
Base-Backbone interact. energy: -0.575
local terms energy: -92.493544
where:
bonds (distance) C4'-P energy: -15.947
bonds (distance) P-C4' energy: -17.100
flat angles C4'-P-C4' energy: -20.048
flat angles P-C4'-P energy: -14.680
tors. eta vs tors. theta energy: -24.718
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: 4
=====================================
Write number: 303
Temperature: 1.221429
Total energy: -313.723779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.723779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.914000 (E_RNA)
where:
Base-Base interactions energy: -221.350
where: short stacking energy: -92.290
Base-Backbone interact. energy: -0.830
local terms energy: -91.734727
where:
bonds (distance) C4'-P energy: -19.311
bonds (distance) P-C4' energy: -17.807
flat angles C4'-P-C4' energy: -16.668
flat angles P-C4'-P energy: -10.715
tors. eta vs tors. theta energy: -27.234
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 303
Temperature: 1.285714
Total energy: -290.299905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.299905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.310486 (E_RNA)
where:
Base-Base interactions energy: -210.797
where: short stacking energy: -71.240
Base-Backbone interact. energy: -0.875
local terms energy: -78.638480
where:
bonds (distance) C4'-P energy: -12.769
bonds (distance) P-C4' energy: -17.722
flat angles C4'-P-C4' energy: -18.545
flat angles P-C4'-P energy: -9.474
tors. eta vs tors. theta energy: -20.128
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -270.873327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.873327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.029854 (E_RNA)
where:
Base-Base interactions energy: -187.767
where: short stacking energy: -72.739
Base-Backbone interact. energy: -0.340
local terms energy: -82.922621
where:
bonds (distance) C4'-P energy: -12.339
bonds (distance) P-C4' energy: -18.817
flat angles C4'-P-C4' energy: -13.896
flat angles P-C4'-P energy: -18.850
tors. eta vs tors. theta energy: -19.021
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -351.101678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.101678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.142599 (E_RNA)
where:
Base-Base interactions energy: -249.416
where: short stacking energy: -106.304
Base-Backbone interact. energy: -0.182
local terms energy: -101.544558
where:
bonds (distance) C4'-P energy: -18.412
bonds (distance) P-C4' energy: -20.729
flat angles C4'-P-C4' energy: -22.462
flat angles P-C4'-P energy: -11.937
tors. eta vs tors. theta energy: -28.004
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: 304
Temperature: 0.964286
Total energy: -332.327446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.327446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.487125 (E_RNA)
where:
Base-Base interactions energy: -236.097
where: short stacking energy: -97.729
Base-Backbone interact. energy: -0.655
local terms energy: -95.735664
where:
bonds (distance) C4'-P energy: -20.130
bonds (distance) P-C4' energy: -21.697
flat angles C4'-P-C4' energy: -22.378
flat angles P-C4'-P energy: -8.462
tors. eta vs tors. theta energy: -23.069
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 304
Temperature: 1.028571
Total energy: -324.500880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.500880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.614015 (E_RNA)
where:
Base-Base interactions energy: -231.809
where: short stacking energy: -93.385
Base-Backbone interact. energy: 0.696
local terms energy: -93.500945
where:
bonds (distance) C4'-P energy: -18.362
bonds (distance) P-C4' energy: -18.505
flat angles C4'-P-C4' energy: -18.457
flat angles P-C4'-P energy: -13.438
tors. eta vs tors. theta energy: -24.739
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 304
Temperature: 1.092857
Total energy: -325.131144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.131144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.224281 (E_RNA)
where:
Base-Base interactions energy: -234.995
where: short stacking energy: -85.700
Base-Backbone interact. energy: 0.601
local terms energy: -90.830352
where:
bonds (distance) C4'-P energy: -17.101
bonds (distance) P-C4' energy: -15.087
flat angles C4'-P-C4' energy: -19.433
flat angles P-C4'-P energy: -16.011
tors. eta vs tors. theta energy: -23.198
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 304
Temperature: 1.157143
Total energy: -323.864676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.864676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.997936 (E_RNA)
where:
Base-Base interactions energy: -227.342
where: short stacking energy: -90.497
Base-Backbone interact. energy: -0.822
local terms energy: -95.833502
where:
bonds (distance) C4'-P energy: -19.575
bonds (distance) P-C4' energy: -20.602
flat angles C4'-P-C4' energy: -20.655
flat angles P-C4'-P energy: -12.260
tors. eta vs tors. theta energy: -22.741
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: 304
Temperature: 1.221429
Total energy: -310.611554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.611554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.928452 (E_RNA)
where:
Base-Base interactions energy: -227.508
where: short stacking energy: -86.507
Base-Backbone interact. energy: -0.718
local terms energy: -82.703270
where:
bonds (distance) C4'-P energy: -15.274
bonds (distance) P-C4' energy: -10.633
flat angles C4'-P-C4' energy: -19.521
flat angles P-C4'-P energy: -14.897
tors. eta vs tors. theta energy: -22.379
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 304
Temperature: 1.285714
Total energy: -299.720628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.720628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.911603 (E_RNA)
where:
Base-Base interactions energy: -206.723
where: short stacking energy: -72.092
Base-Backbone interact. energy: -0.329
local terms energy: -92.859277
where:
bonds (distance) C4'-P energy: -17.940
bonds (distance) P-C4' energy: -17.637
flat angles C4'-P-C4' energy: -21.072
flat angles P-C4'-P energy: -16.972
tors. eta vs tors. theta energy: -19.238
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -279.579398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.579398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.818836 (E_RNA)
where:
Base-Base interactions energy: -201.127
where: short stacking energy: -79.616
Base-Backbone interact. energy: -0.122
local terms energy: -78.569758
where:
bonds (distance) C4'-P energy: -17.462
bonds (distance) P-C4' energy: -14.701
flat angles C4'-P-C4' energy: -16.634
flat angles P-C4'-P energy: -9.009
tors. eta vs tors. theta energy: -20.764
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -346.515838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.515838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.822272 (E_RNA)
where:
Base-Base interactions energy: -244.797
where: short stacking energy: -96.253
Base-Backbone interact. energy: 0.093
local terms energy: -102.118319
where:
bonds (distance) C4'-P energy: -19.509
bonds (distance) P-C4' energy: -20.860
flat angles C4'-P-C4' energy: -20.614
flat angles P-C4'-P energy: -18.146
tors. eta vs tors. theta energy: -22.990
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 305
Temperature: 0.964286
Total energy: -344.669869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.669869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.807302 (E_RNA)
where:
Base-Base interactions energy: -249.958
where: short stacking energy: -99.649
Base-Backbone interact. energy: 0.157
local terms energy: -95.006145
where:
bonds (distance) C4'-P energy: -17.129
bonds (distance) P-C4' energy: -20.100
flat angles C4'-P-C4' energy: -19.874
flat angles P-C4'-P energy: -15.870
tors. eta vs tors. theta energy: -22.032
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: 6
=====================================
Write number: 305
Temperature: 1.028571
Total energy: -321.280482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.280482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.324490 (E_RNA)
where:
Base-Base interactions energy: -229.692
where: short stacking energy: -92.421
Base-Backbone interact. energy: -0.679
local terms energy: -90.953317
where:
bonds (distance) C4'-P energy: -13.809
bonds (distance) P-C4' energy: -21.555
flat angles C4'-P-C4' energy: -17.503
flat angles P-C4'-P energy: -13.847
tors. eta vs tors. theta energy: -24.240
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 305
Temperature: 1.092857
Total energy: -317.661397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.661397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.737928 (E_RNA)
where:
Base-Base interactions energy: -230.116
where: short stacking energy: -90.191
Base-Backbone interact. energy: -0.179
local terms energy: -87.442931
where:
bonds (distance) C4'-P energy: -14.032
bonds (distance) P-C4' energy: -18.108
flat angles C4'-P-C4' energy: -20.155
flat angles P-C4'-P energy: -14.600
tors. eta vs tors. theta energy: -20.549
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 305
Temperature: 1.157143
Total energy: -313.255671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.255671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.338020 (E_RNA)
where:
Base-Base interactions energy: -221.162
where: short stacking energy: -86.038
Base-Backbone interact. energy: 1.402
local terms energy: -93.578584
where:
bonds (distance) C4'-P energy: -18.634
bonds (distance) P-C4' energy: -22.663
flat angles C4'-P-C4' energy: -18.489
flat angles P-C4'-P energy: -14.104
tors. eta vs tors. theta energy: -19.689
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: 5
=====================================
Write number: 305
Temperature: 1.221429
Total energy: -306.638242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.638242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.938481 (E_RNA)
where:
Base-Base interactions energy: -221.810
where: short stacking energy: -85.489
Base-Backbone interact. energy: -0.799
local terms energy: -84.330347
where:
bonds (distance) C4'-P energy: -13.133
bonds (distance) P-C4' energy: -15.413
flat angles C4'-P-C4' energy: -24.234
flat angles P-C4'-P energy: -11.395
tors. eta vs tors. theta energy: -20.155
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 305
Temperature: 1.285714
Total energy: -305.868782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.868782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.894633 (E_RNA)
where:
Base-Base interactions energy: -218.023
where: short stacking energy: -82.641
Base-Backbone interact. energy: -0.874
local terms energy: -86.997985
where:
bonds (distance) C4'-P energy: -11.869
bonds (distance) P-C4' energy: -18.471
flat angles C4'-P-C4' energy: -22.416
flat angles P-C4'-P energy: -14.203
tors. eta vs tors. theta energy: -20.040
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: 2
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -294.078619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.078619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.138466 (E_RNA)
where:
Base-Base interactions energy: -213.983
where: short stacking energy: -82.292
Base-Backbone interact. energy: -1.790
local terms energy: -78.365701
where:
bonds (distance) C4'-P energy: -12.808
bonds (distance) P-C4' energy: -17.955
flat angles C4'-P-C4' energy: -15.969
flat angles P-C4'-P energy: -11.765
tors. eta vs tors. theta energy: -19.869
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -351.192215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.192215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.229900 (E_RNA)
where:
Base-Base interactions energy: -251.312
where: short stacking energy: -94.097
Base-Backbone interact. energy: 0.162
local terms energy: -100.080444
where:
bonds (distance) C4'-P energy: -16.479
bonds (distance) P-C4' energy: -22.405
flat angles C4'-P-C4' energy: -21.247
flat angles P-C4'-P energy: -16.544
tors. eta vs tors. theta energy: -23.406
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 306
Temperature: 0.964286
Total energy: -339.166163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.166163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.222421 (E_RNA)
where:
Base-Base interactions energy: -242.420
where: short stacking energy: -100.325
Base-Backbone interact. energy: -1.334
local terms energy: -95.468732
where:
bonds (distance) C4'-P energy: -18.002
bonds (distance) P-C4' energy: -18.259
flat angles C4'-P-C4' energy: -17.536
flat angles P-C4'-P energy: -14.946
tors. eta vs tors. theta energy: -26.725
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: 6
=====================================
Write number: 306
Temperature: 1.028571
Total energy: -324.621307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.621307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.673502 (E_RNA)
where:
Base-Base interactions energy: -230.625
where: short stacking energy: -90.245
Base-Backbone interact. energy: -0.485
local terms energy: -93.563907
where:
bonds (distance) C4'-P energy: -18.280
bonds (distance) P-C4' energy: -20.213
flat angles C4'-P-C4' energy: -16.895
flat angles P-C4'-P energy: -13.381
tors. eta vs tors. theta energy: -24.794
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: 4
=====================================
Write number: 306
Temperature: 1.092857
Total energy: -325.406441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.406441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.530744 (E_RNA)
where:
Base-Base interactions energy: -231.578
where: short stacking energy: -91.172
Base-Backbone interact. energy: -0.339
local terms energy: -93.613521
where:
bonds (distance) C4'-P energy: -14.960
bonds (distance) P-C4' energy: -19.922
flat angles C4'-P-C4' energy: -17.630
flat angles P-C4'-P energy: -14.659
tors. eta vs tors. theta energy: -26.443
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 306
Temperature: 1.157143
Total energy: -307.121930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.121930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.389110 (E_RNA)
where:
Base-Base interactions energy: -217.081
where: short stacking energy: -85.917
Base-Backbone interact. energy: 0.045
local terms energy: -90.353052
where:
bonds (distance) C4'-P energy: -18.022
bonds (distance) P-C4' energy: -15.025
flat angles C4'-P-C4' energy: -17.810
flat angles P-C4'-P energy: -15.245
tors. eta vs tors. theta energy: -24.251
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 306
Temperature: 1.221429
Total energy: -312.634410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.634410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.783614 (E_RNA)
where:
Base-Base interactions energy: -237.125
where: short stacking energy: -93.137
Base-Backbone interact. energy: -0.060
local terms energy: -75.598616
where:
bonds (distance) C4'-P energy: -16.329
bonds (distance) P-C4' energy: -12.501
flat angles C4'-P-C4' energy: -14.655
flat angles P-C4'-P energy: -7.744
tors. eta vs tors. theta energy: -24.369
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: 2
=====================================
Write number: 306
Temperature: 1.285714
Total energy: -294.561538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.561538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.647418 (E_RNA)
where:
Base-Base interactions energy: -207.615
where: short stacking energy: -82.222
Base-Backbone interact. energy: -0.619
local terms energy: -86.412911
where:
bonds (distance) C4'-P energy: -15.911
bonds (distance) P-C4' energy: -19.939
flat angles C4'-P-C4' energy: -17.140
flat angles P-C4'-P energy: -11.125
tors. eta vs tors. theta energy: -22.298
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -286.160023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.160023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.398823 (E_RNA)
where:
Base-Base interactions energy: -210.214
where: short stacking energy: -73.522
Base-Backbone interact. energy: -0.247
local terms energy: -75.937717
where:
bonds (distance) C4'-P energy: -16.155
bonds (distance) P-C4' energy: -13.642
flat angles C4'-P-C4' energy: -18.834
flat angles P-C4'-P energy: -10.839
tors. eta vs tors. theta energy: -16.467
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -360.535320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.535320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.744748 (E_RNA)
where:
Base-Base interactions energy: -259.263
where: short stacking energy: -96.543
Base-Backbone interact. energy: -0.080
local terms energy: -101.401922
where:
bonds (distance) C4'-P energy: -18.258
bonds (distance) P-C4' energy: -19.364
flat angles C4'-P-C4' energy: -20.910
flat angles P-C4'-P energy: -16.194
tors. eta vs tors. theta energy: -26.675
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: 2, replica: 7
=====================================
Write number: 307
Temperature: 0.964286
Total energy: -330.221190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.221190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.591844 (E_RNA)
where:
Base-Base interactions energy: -231.879
where: short stacking energy: -85.846
Base-Backbone interact. energy: -0.531
local terms energy: -98.181489
where:
bonds (distance) C4'-P energy: -21.856
bonds (distance) P-C4' energy: -18.888
flat angles C4'-P-C4' energy: -18.881
flat angles P-C4'-P energy: -14.291
tors. eta vs tors. theta energy: -24.265
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 307
Temperature: 1.028571
Total energy: -317.564885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.564885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.714783 (E_RNA)
where:
Base-Base interactions energy: -220.165
where: short stacking energy: -94.441
Base-Backbone interact. energy: -0.862
local terms energy: -96.687650
where:
bonds (distance) C4'-P energy: -15.208
bonds (distance) P-C4' energy: -23.607
flat angles C4'-P-C4' energy: -20.832
flat angles P-C4'-P energy: -12.186
tors. eta vs tors. theta energy: -24.854
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 307
Temperature: 1.092857
Total energy: -319.679778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.679778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.830353 (E_RNA)
where:
Base-Base interactions energy: -226.385
where: short stacking energy: -85.877
Base-Backbone interact. energy: -0.154
local terms energy: -93.291159
where:
bonds (distance) C4'-P energy: -17.348
bonds (distance) P-C4' energy: -19.800
flat angles C4'-P-C4' energy: -20.024
flat angles P-C4'-P energy: -12.876
tors. eta vs tors. theta energy: -23.244
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: 5
=====================================
Write number: 307
Temperature: 1.157143
Total energy: -307.729709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.729709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.805029 (E_RNA)
where:
Base-Base interactions energy: -218.782
where: short stacking energy: -83.012
Base-Backbone interact. energy: -1.518
local terms energy: -87.504755
where:
bonds (distance) C4'-P energy: -15.584
bonds (distance) P-C4' energy: -20.612
flat angles C4'-P-C4' energy: -19.437
flat angles P-C4'-P energy: -10.486
tors. eta vs tors. theta energy: -21.386
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 307
Temperature: 1.221429
Total energy: -310.894484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.894484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.923563 (E_RNA)
where:
Base-Base interactions energy: -220.846
where: short stacking energy: -82.532
Base-Backbone interact. energy: -0.505
local terms energy: -89.573090
where:
bonds (distance) C4'-P energy: -17.559
bonds (distance) P-C4' energy: -17.027
flat angles C4'-P-C4' energy: -16.612
flat angles P-C4'-P energy: -13.269
tors. eta vs tors. theta energy: -25.106
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 307
Temperature: 1.285714
Total energy: -294.096800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.096800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.160400 (E_RNA)
where:
Base-Base interactions energy: -216.138
where: short stacking energy: -77.615
Base-Backbone interact. energy: -0.281
local terms energy: -77.741558
where:
bonds (distance) C4'-P energy: -15.290
bonds (distance) P-C4' energy: -15.594
flat angles C4'-P-C4' energy: -16.146
flat angles P-C4'-P energy: -12.978
tors. eta vs tors. theta energy: -17.733
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: 8
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -289.705586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.705586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.940035 (E_RNA)
where:
Base-Base interactions energy: -207.330
where: short stacking energy: -72.566
Base-Backbone interact. energy: 0.029
local terms energy: -82.639046
where:
bonds (distance) C4'-P energy: -17.051
bonds (distance) P-C4' energy: -18.002
flat angles C4'-P-C4' energy: -18.110
flat angles P-C4'-P energy: -12.760
tors. eta vs tors. theta energy: -16.716
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -339.289478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.289478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.380824 (E_RNA)
where:
Base-Base interactions energy: -237.409
where: short stacking energy: -98.742
Base-Backbone interact. energy: 0.107
local terms energy: -102.078905
where:
bonds (distance) C4'-P energy: -18.515
bonds (distance) P-C4' energy: -21.989
flat angles C4'-P-C4' energy: -19.947
flat angles P-C4'-P energy: -13.662
tors. eta vs tors. theta energy: -27.967
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 308
Temperature: 0.964286
Total energy: -355.637786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.637786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.650802 (E_RNA)
where:
Base-Base interactions energy: -254.646
where: short stacking energy: -106.935
Base-Backbone interact. energy: 0.621
local terms energy: -101.626278
where:
bonds (distance) C4'-P energy: -17.105
bonds (distance) P-C4' energy: -19.982
flat angles C4'-P-C4' energy: -22.559
flat angles P-C4'-P energy: -15.475
tors. eta vs tors. theta energy: -26.506
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 308
Temperature: 1.028571
Total energy: -324.347313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.347313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.405945 (E_RNA)
where:
Base-Base interactions energy: -236.490
where: short stacking energy: -92.178
Base-Backbone interact. energy: -0.550
local terms energy: -87.366558
where:
bonds (distance) C4'-P energy: -15.476
bonds (distance) P-C4' energy: -20.416
flat angles C4'-P-C4' energy: -20.758
flat angles P-C4'-P energy: -10.184
tors. eta vs tors. theta energy: -20.532
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 308
Temperature: 1.092857
Total energy: -314.821553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.821553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.866303 (E_RNA)
where:
Base-Base interactions energy: -216.471
where: short stacking energy: -79.907
Base-Backbone interact. energy: -1.444
local terms energy: -96.951454
where:
bonds (distance) C4'-P energy: -19.058
bonds (distance) P-C4' energy: -21.929
flat angles C4'-P-C4' energy: -19.493
flat angles P-C4'-P energy: -16.362
tors. eta vs tors. theta energy: -20.109
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: 1
=====================================
Write number: 308
Temperature: 1.157143
Total energy: -320.421732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.421732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.485412 (E_RNA)
where:
Base-Base interactions energy: -238.754
where: short stacking energy: -90.111
Base-Backbone interact. energy: -0.780
local terms energy: -80.951554
where:
bonds (distance) C4'-P energy: -12.904
bonds (distance) P-C4' energy: -13.457
flat angles C4'-P-C4' energy: -17.627
flat angles P-C4'-P energy: -13.080
tors. eta vs tors. theta energy: -23.884
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 308
Temperature: 1.221429
Total energy: -319.935947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.935947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.117869 (E_RNA)
where:
Base-Base interactions energy: -228.500
where: short stacking energy: -90.731
Base-Backbone interact. energy: -0.455
local terms energy: -91.163325
where:
bonds (distance) C4'-P energy: -16.768
bonds (distance) P-C4' energy: -19.886
flat angles C4'-P-C4' energy: -17.217
flat angles P-C4'-P energy: -13.895
tors. eta vs tors. theta energy: -23.397
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: 8
=====================================
Write number: 308
Temperature: 1.285714
Total energy: -290.136271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.136271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.204382 (E_RNA)
where:
Base-Base interactions energy: -210.343
where: short stacking energy: -77.218
Base-Backbone interact. energy: -0.699
local terms energy: -79.162656
where:
bonds (distance) C4'-P energy: -14.115
bonds (distance) P-C4' energy: -14.514
flat angles C4'-P-C4' energy: -19.176
flat angles P-C4'-P energy: -13.657
tors. eta vs tors. theta energy: -17.700
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: 2
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -283.072958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.072958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.272127 (E_RNA)
where:
Base-Base interactions energy: -205.184
where: short stacking energy: -76.717
Base-Backbone interact. energy: -0.104
local terms energy: -77.984850
where:
bonds (distance) C4'-P energy: -14.659
bonds (distance) P-C4' energy: -15.567
flat angles C4'-P-C4' energy: -12.996
flat angles P-C4'-P energy: -12.585
tors. eta vs tors. theta energy: -22.177
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -348.456801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.456801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.458957 (E_RNA)
where:
Base-Base interactions energy: -252.358
where: short stacking energy: -100.968
Base-Backbone interact. energy: -0.389
local terms energy: -95.711503
where:
bonds (distance) C4'-P energy: -18.072
bonds (distance) P-C4' energy: -15.662
flat angles C4'-P-C4' energy: -21.139
flat angles P-C4'-P energy: -15.422
tors. eta vs tors. theta energy: -25.416
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: 3
=====================================
Write number: 309
Temperature: 0.964286
Total energy: -347.355083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.355083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.367751 (E_RNA)
where:
Base-Base interactions energy: -251.817
where: short stacking energy: -102.653
Base-Backbone interact. energy: -0.366
local terms energy: -95.184847
where:
bonds (distance) C4'-P energy: -14.696
bonds (distance) P-C4' energy: -15.278
flat angles C4'-P-C4' energy: -22.303
flat angles P-C4'-P energy: -18.550
tors. eta vs tors. theta energy: -24.357
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 309
Temperature: 1.028571
Total energy: -322.535036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.535036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.613271 (E_RNA)
where:
Base-Base interactions energy: -232.791
where: short stacking energy: -87.397
Base-Backbone interact. energy: -0.452
local terms energy: -89.371017
where:
bonds (distance) C4'-P energy: -15.510
bonds (distance) P-C4' energy: -19.041
flat angles C4'-P-C4' energy: -18.849
flat angles P-C4'-P energy: -12.713
tors. eta vs tors. theta energy: -23.257
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: 4, replica: 1
=====================================
Write number: 309
Temperature: 1.092857
Total energy: -322.542782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.542782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.608712 (E_RNA)
where:
Base-Base interactions energy: -238.314
where: short stacking energy: -85.134
Base-Backbone interact. energy: 0.291
local terms energy: -84.585380
where:
bonds (distance) C4'-P energy: -15.645
bonds (distance) P-C4' energy: -17.633
flat angles C4'-P-C4' energy: -18.430
flat angles P-C4'-P energy: -10.521
tors. eta vs tors. theta energy: -22.356
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 309
Temperature: 1.157143
Total energy: -307.549196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.549196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.666890 (E_RNA)
where:
Base-Base interactions energy: -214.282
where: short stacking energy: -75.880
Base-Backbone interact. energy: -0.901
local terms energy: -92.483638
where:
bonds (distance) C4'-P energy: -19.781
bonds (distance) P-C4' energy: -21.137
flat angles C4'-P-C4' energy: -19.773
flat angles P-C4'-P energy: -13.022
tors. eta vs tors. theta energy: -18.770
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: 309
Temperature: 1.221429
Total energy: -316.411728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.411728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.793656 (E_RNA)
where:
Base-Base interactions energy: -231.396
where: short stacking energy: -92.575
Base-Backbone interact. energy: -1.012
local terms energy: -84.385895
where:
bonds (distance) C4'-P energy: -14.131
bonds (distance) P-C4' energy: -15.620
flat angles C4'-P-C4' energy: -22.536
flat angles P-C4'-P energy: -8.628
tors. eta vs tors. theta energy: -23.470
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: 7, replica: 8
=====================================
Write number: 309
Temperature: 1.285714
Total energy: -309.802270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.802270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.985392 (E_RNA)
where:
Base-Base interactions energy: -221.420
where: short stacking energy: -84.708
Base-Backbone interact. energy: 0.773
local terms energy: -89.338910
where:
bonds (distance) C4'-P energy: -18.245
bonds (distance) P-C4' energy: -16.450
flat angles C4'-P-C4' energy: -19.305
flat angles P-C4'-P energy: -12.367
tors. eta vs tors. theta energy: -22.972
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -286.460433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.460433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.561979 (E_RNA)
where:
Base-Base interactions energy: -199.988
where: short stacking energy: -79.986
Base-Backbone interact. energy: -0.236
local terms energy: -86.337959
where:
bonds (distance) C4'-P energy: -22.063
bonds (distance) P-C4' energy: -20.919
flat angles C4'-P-C4' energy: -9.609
flat angles P-C4'-P energy: -14.121
tors. eta vs tors. theta energy: -19.626
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -357.534743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.534743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.534743 (E_RNA)
where:
Base-Base interactions energy: -257.167
where: short stacking energy: -104.471
Base-Backbone interact. energy: -0.184
local terms energy: -100.183540
where:
bonds (distance) C4'-P energy: -22.626
bonds (distance) P-C4' energy: -19.153
flat angles C4'-P-C4' energy: -21.900
flat angles P-C4'-P energy: -14.073
tors. eta vs tors. theta energy: -22.432
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 310
Temperature: 0.964286
Total energy: -340.171838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.171838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.357091 (E_RNA)
where:
Base-Base interactions energy: -244.651
where: short stacking energy: -99.143
Base-Backbone interact. energy: -0.128
local terms energy: -95.578342
where:
bonds (distance) C4'-P energy: -17.659
bonds (distance) P-C4' energy: -19.671
flat angles C4'-P-C4' energy: -20.592
flat angles P-C4'-P energy: -14.528
tors. eta vs tors. theta energy: -23.128
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: 1
=====================================
Write number: 310
Temperature: 1.028571
Total energy: -344.791467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.791467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.976916 (E_RNA)
where:
Base-Base interactions energy: -244.086
where: short stacking energy: -94.633
Base-Backbone interact. energy: -0.531
local terms energy: -100.360474
where:
bonds (distance) C4'-P energy: -17.737
bonds (distance) P-C4' energy: -20.069
flat angles C4'-P-C4' energy: -20.222
flat angles P-C4'-P energy: -14.511
tors. eta vs tors. theta energy: -27.822
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 310
Temperature: 1.092857
Total energy: -320.189712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.189712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.266273 (E_RNA)
where:
Base-Base interactions energy: -228.916
where: short stacking energy: -83.552
Base-Backbone interact. energy: -0.892
local terms energy: -90.458165
where:
bonds (distance) C4'-P energy: -17.583
bonds (distance) P-C4' energy: -20.415
flat angles C4'-P-C4' energy: -19.542
flat angles P-C4'-P energy: -12.479
tors. eta vs tors. theta energy: -20.439
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: 5
=====================================
Write number: 310
Temperature: 1.157143
Total energy: -318.913252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.913252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.979702 (E_RNA)
where:
Base-Base interactions energy: -226.196
where: short stacking energy: -94.613
Base-Backbone interact. energy: 0.859
local terms energy: -93.642640
where:
bonds (distance) C4'-P energy: -14.495
bonds (distance) P-C4' energy: -21.683
flat angles C4'-P-C4' energy: -23.200
flat angles P-C4'-P energy: -11.024
tors. eta vs tors. theta energy: -23.240
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 310
Temperature: 1.221429
Total energy: -294.439642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.439642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.632319 (E_RNA)
where:
Base-Base interactions energy: -202.328
where: short stacking energy: -83.626
Base-Backbone interact. energy: 0.032
local terms energy: -92.336058
where:
bonds (distance) C4'-P energy: -18.203
bonds (distance) P-C4' energy: -20.693
flat angles C4'-P-C4' energy: -17.948
flat angles P-C4'-P energy: -15.647
tors. eta vs tors. theta energy: -19.844
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: 2
=====================================
Write number: 310
Temperature: 1.285714
Total energy: -286.440619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.440619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.550097 (E_RNA)
where:
Base-Base interactions energy: -204.777
where: short stacking energy: -71.808
Base-Backbone interact. energy: -0.662
local terms energy: -81.111954
where:
bonds (distance) C4'-P energy: -13.836
bonds (distance) P-C4' energy: -18.636
flat angles C4'-P-C4' energy: -19.711
flat angles P-C4'-P energy: -8.692
tors. eta vs tors. theta energy: -20.238
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -275.022949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.022949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.044746 (E_RNA)
where:
Base-Base interactions energy: -199.832
where: short stacking energy: -74.870
Base-Backbone interact. energy: -0.267
local terms energy: -74.945636
where:
bonds (distance) C4'-P energy: -14.739
bonds (distance) P-C4' energy: -15.746
flat angles C4'-P-C4' energy: -18.447
flat angles P-C4'-P energy: -11.187
tors. eta vs tors. theta energy: -14.828
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: 1, replica: 3
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -361.097821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.097821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.130573 (E_RNA)
where:
Base-Base interactions energy: -261.118
where: short stacking energy: -104.777
Base-Backbone interact. energy: 0.173
local terms energy: -100.185763
where:
bonds (distance) C4'-P energy: -17.578
bonds (distance) P-C4' energy: -20.097
flat angles C4'-P-C4' energy: -21.706
flat angles P-C4'-P energy: -14.316
tors. eta vs tors. theta energy: -26.488
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: 1
=====================================
Write number: 311
Temperature: 0.964286
Total energy: -347.995840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.995840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.009104 (E_RNA)
where:
Base-Base interactions energy: -245.251
where: short stacking energy: -91.431
Base-Backbone interact. energy: 0.329
local terms energy: -103.087376
where:
bonds (distance) C4'-P energy: -21.646
bonds (distance) P-C4' energy: -19.583
flat angles C4'-P-C4' energy: -22.777
flat angles P-C4'-P energy: -15.602
tors. eta vs tors. theta energy: -23.479
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 311
Temperature: 1.028571
Total energy: -338.151045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.151045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.272430 (E_RNA)
where:
Base-Base interactions energy: -245.113
where: short stacking energy: -99.744
Base-Backbone interact. energy: -0.363
local terms energy: -92.796243
where:
bonds (distance) C4'-P energy: -18.336
bonds (distance) P-C4' energy: -18.282
flat angles C4'-P-C4' energy: -17.568
flat angles P-C4'-P energy: -12.600
tors. eta vs tors. theta energy: -26.010
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: 6
=====================================
Write number: 311
Temperature: 1.092857
Total energy: -323.829011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.829011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.864511 (E_RNA)
where:
Base-Base interactions energy: -228.046
where: short stacking energy: -89.045
Base-Backbone interact. energy: -0.445
local terms energy: -95.373156
where:
bonds (distance) C4'-P energy: -17.208
bonds (distance) P-C4' energy: -19.435
flat angles C4'-P-C4' energy: -19.430
flat angles P-C4'-P energy: -12.608
tors. eta vs tors. theta energy: -26.692
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: 5
=====================================
Write number: 311
Temperature: 1.157143
Total energy: -309.284020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.284020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.330816 (E_RNA)
where:
Base-Base interactions energy: -222.839
where: short stacking energy: -85.518
Base-Backbone interact. energy: -1.635
local terms energy: -84.857189
where:
bonds (distance) C4'-P energy: -19.471
bonds (distance) P-C4' energy: -20.979
flat angles C4'-P-C4' energy: -13.481
flat angles P-C4'-P energy: -9.393
tors. eta vs tors. theta energy: -21.533
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 311
Temperature: 1.221429
Total energy: -307.961894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.961894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.019843 (E_RNA)
where:
Base-Base interactions energy: -216.874
where: short stacking energy: -83.717
Base-Backbone interact. energy: -0.504
local terms energy: -90.641827
where:
bonds (distance) C4'-P energy: -15.248
bonds (distance) P-C4' energy: -14.483
flat angles C4'-P-C4' energy: -20.422
flat angles P-C4'-P energy: -15.887
tors. eta vs tors. theta energy: -24.601
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: 311
Temperature: 1.285714
Total energy: -300.974036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.974036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.088865 (E_RNA)
where:
Base-Base interactions energy: -211.822
where: short stacking energy: -81.715
Base-Backbone interact. energy: -0.244
local terms energy: -89.022515
where:
bonds (distance) C4'-P energy: -14.234
bonds (distance) P-C4' energy: -22.051
flat angles C4'-P-C4' energy: -18.472
flat angles P-C4'-P energy: -12.755
tors. eta vs tors. theta energy: -21.510
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: 8
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -286.892894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.892894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.962577 (E_RNA)
where:
Base-Base interactions energy: -204.066
where: short stacking energy: -80.175
Base-Backbone interact. energy: -0.224
local terms energy: -82.672940
where:
bonds (distance) C4'-P energy: -14.592
bonds (distance) P-C4' energy: -18.275
flat angles C4'-P-C4' energy: -17.859
flat angles P-C4'-P energy: -12.841
tors. eta vs tors. theta energy: -19.107
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: 1, replica: 3
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -347.454591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.454591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.656309 (E_RNA)
where:
Base-Base interactions energy: -251.020
where: short stacking energy: -101.643
Base-Backbone interact. energy: 0.730
local terms energy: -97.365579
where:
bonds (distance) C4'-P energy: -20.565
bonds (distance) P-C4' energy: -18.441
flat angles C4'-P-C4' energy: -17.589
flat angles P-C4'-P energy: -16.869
tors. eta vs tors. theta energy: -23.901
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: 1
=====================================
Write number: 312
Temperature: 0.964286
Total energy: -353.387387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.387387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.453627 (E_RNA)
where:
Base-Base interactions energy: -254.963
where: short stacking energy: -90.523
Base-Backbone interact. energy: 0.677
local terms energy: -99.167726
where:
bonds (distance) C4'-P energy: -19.980
bonds (distance) P-C4' energy: -17.314
flat angles C4'-P-C4' energy: -22.087
flat angles P-C4'-P energy: -14.413
tors. eta vs tors. theta energy: -25.374
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 312
Temperature: 1.028571
Total energy: -327.837415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.837415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.874952 (E_RNA)
where:
Base-Base interactions energy: -230.054
where: short stacking energy: -92.593
Base-Backbone interact. energy: -1.279
local terms energy: -96.542063
where:
bonds (distance) C4'-P energy: -18.309
bonds (distance) P-C4' energy: -19.754
flat angles C4'-P-C4' energy: -20.072
flat angles P-C4'-P energy: -16.339
tors. eta vs tors. theta energy: -22.069
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 312
Temperature: 1.092857
Total energy: -326.669817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.669817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.840303 (E_RNA)
where:
Base-Base interactions energy: -226.661
where: short stacking energy: -99.206
Base-Backbone interact. energy: -0.486
local terms energy: -99.693648
where:
bonds (distance) C4'-P energy: -18.676
bonds (distance) P-C4' energy: -21.761
flat angles C4'-P-C4' energy: -20.457
flat angles P-C4'-P energy: -16.419
tors. eta vs tors. theta energy: -22.380
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 312
Temperature: 1.157143
Total energy: -318.373499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.373499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.385391 (E_RNA)
where:
Base-Base interactions energy: -232.162
where: short stacking energy: -87.155
Base-Backbone interact. energy: -0.357
local terms energy: -85.866324
where:
bonds (distance) C4'-P energy: -14.367
bonds (distance) P-C4' energy: -17.711
flat angles C4'-P-C4' energy: -19.971
flat angles P-C4'-P energy: -12.415
tors. eta vs tors. theta energy: -21.401
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 312
Temperature: 1.221429
Total energy: -303.016797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.016797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.051705 (E_RNA)
where:
Base-Base interactions energy: -213.893
where: short stacking energy: -82.402
Base-Backbone interact. energy: -0.392
local terms energy: -88.766260
where:
bonds (distance) C4'-P energy: -20.999
bonds (distance) P-C4' energy: -15.623
flat angles C4'-P-C4' energy: -16.851
flat angles P-C4'-P energy: -13.803
tors. eta vs tors. theta energy: -21.490
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: 8
=====================================
Write number: 312
Temperature: 1.285714
Total energy: -291.334578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.334578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.535297 (E_RNA)
where:
Base-Base interactions energy: -199.750
where: short stacking energy: -77.666
Base-Backbone interact. energy: -0.911
local terms energy: -90.873892
where:
bonds (distance) C4'-P energy: -18.533
bonds (distance) P-C4' energy: -20.182
flat angles C4'-P-C4' energy: -21.731
flat angles P-C4'-P energy: -11.094
tors. eta vs tors. theta energy: -19.334
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -290.847547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.847547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.847547 (E_RNA)
where:
Base-Base interactions energy: -208.034
where: short stacking energy: -86.138
Base-Backbone interact. energy: -0.253
local terms energy: -82.560958
where:
bonds (distance) C4'-P energy: -12.526
bonds (distance) P-C4' energy: -17.813
flat angles C4'-P-C4' energy: -17.796
flat angles P-C4'-P energy: -14.389
tors. eta vs tors. theta energy: -20.036
Dist. restrs. and SS energy: 0.000 (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: 3
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -358.718654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.718654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.001862 (E_RNA)
where:
Base-Base interactions energy: -259.949
where: short stacking energy: -104.528
Base-Backbone interact. energy: 0.690
local terms energy: -99.743179
where:
bonds (distance) C4'-P energy: -20.230
bonds (distance) P-C4' energy: -20.722
flat angles C4'-P-C4' energy: -19.968
flat angles P-C4'-P energy: -12.606
tors. eta vs tors. theta energy: -26.218
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 313
Temperature: 0.964286
Total energy: -351.053313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.053313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.054504 (E_RNA)
where:
Base-Base interactions energy: -247.125
where: short stacking energy: -97.870
Base-Backbone interact. energy: 1.173
local terms energy: -105.102716
where:
bonds (distance) C4'-P energy: -22.635
bonds (distance) P-C4' energy: -18.462
flat angles C4'-P-C4' energy: -22.830
flat angles P-C4'-P energy: -14.658
tors. eta vs tors. theta energy: -26.518
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: 7
=====================================
Write number: 313
Temperature: 1.028571
Total energy: -329.428241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.428241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.428241 (E_RNA)
where:
Base-Base interactions energy: -230.922
where: short stacking energy: -92.000
Base-Backbone interact. energy: -0.347
local terms energy: -98.159162
where:
bonds (distance) C4'-P energy: -18.487
bonds (distance) P-C4' energy: -20.062
flat angles C4'-P-C4' energy: -18.539
flat angles P-C4'-P energy: -14.148
tors. eta vs tors. theta energy: -26.924
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: 4, replica: 4
=====================================
Write number: 313
Temperature: 1.092857
Total energy: -317.102943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.102943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.155309 (E_RNA)
where:
Base-Base interactions energy: -243.343
where: short stacking energy: -89.887
Base-Backbone interact. energy: -0.211
local terms energy: -73.601570
where:
bonds (distance) C4'-P energy: -15.836
bonds (distance) P-C4' energy: -9.948
flat angles C4'-P-C4' energy: -18.216
flat angles P-C4'-P energy: -9.288
tors. eta vs tors. theta energy: -20.314
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 313
Temperature: 1.157143
Total energy: -309.224836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.224836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.639648 (E_RNA)
where:
Base-Base interactions energy: -226.603
where: short stacking energy: -81.085
Base-Backbone interact. energy: -0.341
local terms energy: -82.695388
where:
bonds (distance) C4'-P energy: -5.916
bonds (distance) P-C4' energy: -20.372
flat angles C4'-P-C4' energy: -18.854
flat angles P-C4'-P energy: -16.936
tors. eta vs tors. theta energy: -20.618
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: 6, replica: 5
=====================================
Write number: 313
Temperature: 1.221429
Total energy: -335.039374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.039374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.059981 (E_RNA)
where:
Base-Base interactions energy: -234.910
where: short stacking energy: -95.780
Base-Backbone interact. energy: -0.436
local terms energy: -99.713752
where:
bonds (distance) C4'-P energy: -18.991
bonds (distance) P-C4' energy: -18.784
flat angles C4'-P-C4' energy: -18.433
flat angles P-C4'-P energy: -16.684
tors. eta vs tors. theta energy: -26.821
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: 8
=====================================
Write number: 313
Temperature: 1.285714
Total energy: -287.792243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.792243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.320270 (E_RNA)
where:
Base-Base interactions energy: -203.187
where: short stacking energy: -82.916
Base-Backbone interact. energy: 0.069
local terms energy: -85.202127
where:
bonds (distance) C4'-P energy: -14.040
bonds (distance) P-C4' energy: -15.576
flat angles C4'-P-C4' energy: -21.494
flat angles P-C4'-P energy: -13.246
tors. eta vs tors. theta energy: -20.847
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: 8, replica: 2
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -274.873010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.873010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.950084 (E_RNA)
where:
Base-Base interactions energy: -195.568
where: short stacking energy: -71.006
Base-Backbone interact. energy: -1.376
local terms energy: -78.006267
where:
bonds (distance) C4'-P energy: -19.732
bonds (distance) P-C4' energy: -18.436
flat angles C4'-P-C4' energy: -16.125
flat angles P-C4'-P energy: -5.039
tors. eta vs tors. theta energy: -18.675
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: 3
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -354.976142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.976142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.131761 (E_RNA)
where:
Base-Base interactions energy: -256.406
where: short stacking energy: -105.035
Base-Backbone interact. energy: 1.911
local terms energy: -100.637210
where:
bonds (distance) C4'-P energy: -17.061
bonds (distance) P-C4' energy: -21.113
flat angles C4'-P-C4' energy: -23.150
flat angles P-C4'-P energy: -12.059
tors. eta vs tors. theta energy: -27.254
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 314
Temperature: 0.964286
Total energy: -346.271763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.271763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.349314 (E_RNA)
where:
Base-Base interactions energy: -249.585
where: short stacking energy: -97.743
Base-Backbone interact. energy: -0.463
local terms energy: -96.300586
where:
bonds (distance) C4'-P energy: -18.544
bonds (distance) P-C4' energy: -15.296
flat angles C4'-P-C4' energy: -24.811
flat angles P-C4'-P energy: -13.678
tors. eta vs tors. theta energy: -23.972
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: 314
Temperature: 1.028571
Total energy: -327.607750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.607750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.610589 (E_RNA)
where:
Base-Base interactions energy: -236.751
where: short stacking energy: -90.164
Base-Backbone interact. energy: -0.342
local terms energy: -90.518106
where:
bonds (distance) C4'-P energy: -15.730
bonds (distance) P-C4' energy: -18.440
flat angles C4'-P-C4' energy: -21.155
flat angles P-C4'-P energy: -12.022
tors. eta vs tors. theta energy: -23.172
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 314
Temperature: 1.092857
Total energy: -324.464751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.464751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.497954 (E_RNA)
where:
Base-Base interactions energy: -226.977
where: short stacking energy: -95.962
Base-Backbone interact. energy: 0.086
local terms energy: -97.606921
where:
bonds (distance) C4'-P energy: -18.044
bonds (distance) P-C4' energy: -15.844
flat angles C4'-P-C4' energy: -22.487
flat angles P-C4'-P energy: -17.354
tors. eta vs tors. theta energy: -23.877
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: 5, replica: 5
=====================================
Write number: 314
Temperature: 1.157143
Total energy: -307.596761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.596761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.758204 (E_RNA)
where:
Base-Base interactions energy: -218.686
where: short stacking energy: -88.206
Base-Backbone interact. energy: -0.349
local terms energy: -88.723977
where:
bonds (distance) C4'-P energy: -18.416
bonds (distance) P-C4' energy: -17.917
flat angles C4'-P-C4' energy: -15.789
flat angles P-C4'-P energy: -15.515
tors. eta vs tors. theta energy: -21.087
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 314
Temperature: 1.221429
Total energy: -297.542666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.542666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.636290 (E_RNA)
where:
Base-Base interactions energy: -216.591
where: short stacking energy: -74.233
Base-Backbone interact. energy: -0.172
local terms energy: -80.872981
where:
bonds (distance) C4'-P energy: -19.543
bonds (distance) P-C4' energy: -15.686
flat angles C4'-P-C4' energy: -12.771
flat angles P-C4'-P energy: -14.467
tors. eta vs tors. theta energy: -18.406
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 314
Temperature: 1.285714
Total energy: -294.958899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.958899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.000824 (E_RNA)
where:
Base-Base interactions energy: -212.455
where: short stacking energy: -81.250
Base-Backbone interact. energy: -0.319
local terms energy: -82.226915
where:
bonds (distance) C4'-P energy: -11.924
bonds (distance) P-C4' energy: -17.680
flat angles C4'-P-C4' energy: -16.036
flat angles P-C4'-P energy: -13.554
tors. eta vs tors. theta energy: -23.033
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: 8
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -277.346546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.346546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.559757 (E_RNA)
where:
Base-Base interactions energy: -203.320
where: short stacking energy: -76.178
Base-Backbone interact. energy: -0.418
local terms energy: -73.821690
where:
bonds (distance) C4'-P energy: -12.015
bonds (distance) P-C4' energy: -14.241
flat angles C4'-P-C4' energy: -20.155
flat angles P-C4'-P energy: -9.882
tors. eta vs tors. theta energy: -17.529
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: 3
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -352.790965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.790965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.791340 (E_RNA)
where:
Base-Base interactions energy: -257.938
where: short stacking energy: -95.545
Base-Backbone interact. energy: 0.864
local terms energy: -95.717472
where:
bonds (distance) C4'-P energy: -17.103
bonds (distance) P-C4' energy: -20.819
flat angles C4'-P-C4' energy: -19.689
flat angles P-C4'-P energy: -13.583
tors. eta vs tors. theta energy: -24.523
Dist. restrs. and SS energy: 0.000 (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: 315
Temperature: 0.964286
Total energy: -346.824439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.824439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.856911 (E_RNA)
where:
Base-Base interactions energy: -248.186
where: short stacking energy: -101.557
Base-Backbone interact. energy: -0.217
local terms energy: -98.453977
where:
bonds (distance) C4'-P energy: -17.472
bonds (distance) P-C4' energy: -17.943
flat angles C4'-P-C4' energy: -22.756
flat angles P-C4'-P energy: -14.564
tors. eta vs tors. theta energy: -25.719
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 315
Temperature: 1.028571
Total energy: -338.164020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.164020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.462881 (E_RNA)
where:
Base-Base interactions energy: -244.015
where: short stacking energy: -92.842
Base-Backbone interact. energy: -0.210
local terms energy: -94.238102
where:
bonds (distance) C4'-P energy: -18.184
bonds (distance) P-C4' energy: -20.420
flat angles C4'-P-C4' energy: -17.152
flat angles P-C4'-P energy: -13.798
tors. eta vs tors. theta energy: -24.684
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: 315
Temperature: 1.092857
Total energy: -317.109260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.109260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.246675 (E_RNA)
where:
Base-Base interactions energy: -226.648
where: short stacking energy: -90.307
Base-Backbone interact. energy: 1.554
local terms energy: -92.152974
where:
bonds (distance) C4'-P energy: -17.286
bonds (distance) P-C4' energy: -21.608
flat angles C4'-P-C4' energy: -17.883
flat angles P-C4'-P energy: -13.333
tors. eta vs tors. theta energy: -22.042
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: 7
=====================================
Write number: 315
Temperature: 1.157143
Total energy: -315.067402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.067402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.109773 (E_RNA)
where:
Base-Base interactions energy: -225.809
where: short stacking energy: -81.139
Base-Backbone interact. energy: -0.674
local terms energy: -88.627317
where:
bonds (distance) C4'-P energy: -18.697
bonds (distance) P-C4' energy: -15.921
flat angles C4'-P-C4' energy: -19.298
flat angles P-C4'-P energy: -11.230
tors. eta vs tors. theta energy: -23.481
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: 315
Temperature: 1.221429
Total energy: -311.557426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.557426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.674745 (E_RNA)
where:
Base-Base interactions energy: -232.320
where: short stacking energy: -88.171
Base-Backbone interact. energy: 3.355
local terms energy: -82.710116
where:
bonds (distance) C4'-P energy: -17.489
bonds (distance) P-C4' energy: -15.911
flat angles C4'-P-C4' energy: -19.406
flat angles P-C4'-P energy: -11.108
tors. eta vs tors. theta energy: -18.796
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 315
Temperature: 1.285714
Total energy: -285.601111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.601111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.740666 (E_RNA)
where:
Base-Base interactions energy: -206.094
where: short stacking energy: -73.782
Base-Backbone interact. energy: -0.603
local terms energy: -79.044041
where:
bonds (distance) C4'-P energy: -17.294
bonds (distance) P-C4' energy: -15.025
flat angles C4'-P-C4' energy: -19.243
flat angles P-C4'-P energy: -8.671
tors. eta vs tors. theta energy: -18.812
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -282.815640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.815640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.990778 (E_RNA)
where:
Base-Base interactions energy: -210.612
where: short stacking energy: -77.676
Base-Backbone interact. energy: 1.212
local terms energy: -73.590826
where:
bonds (distance) C4'-P energy: -12.596
bonds (distance) P-C4' energy: -19.790
flat angles C4'-P-C4' energy: -7.223
flat angles P-C4'-P energy: -12.300
tors. eta vs tors. theta energy: -21.681
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -364.581750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.581750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.649843 (E_RNA)
where:
Base-Base interactions energy: -258.503
where: short stacking energy: -99.220
Base-Backbone interact. energy: 0.042
local terms energy: -106.188915
where:
bonds (distance) C4'-P energy: -19.521
bonds (distance) P-C4' energy: -22.002
flat angles C4'-P-C4' energy: -24.404
flat angles P-C4'-P energy: -15.281
tors. eta vs tors. theta energy: -24.982
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 316
Temperature: 0.964286
Total energy: -348.902516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.902516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.937280 (E_RNA)
where:
Base-Base interactions energy: -253.444
where: short stacking energy: -97.268
Base-Backbone interact. energy: 0.321
local terms energy: -95.814742
where:
bonds (distance) C4'-P energy: -18.778
bonds (distance) P-C4' energy: -20.154
flat angles C4'-P-C4' energy: -20.407
flat angles P-C4'-P energy: -11.085
tors. eta vs tors. theta energy: -25.390
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 316
Temperature: 1.028571
Total energy: -335.923052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.923052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.969477 (E_RNA)
where:
Base-Base interactions energy: -243.368
where: short stacking energy: -97.928
Base-Backbone interact. energy: -0.978
local terms energy: -91.623509
where:
bonds (distance) C4'-P energy: -19.388
bonds (distance) P-C4' energy: -15.793
flat angles C4'-P-C4' energy: -14.098
flat angles P-C4'-P energy: -17.203
tors. eta vs tors. theta energy: -25.142
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: 316
Temperature: 1.092857
Total energy: -317.911602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.911602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.966913 (E_RNA)
where:
Base-Base interactions energy: -216.760
where: short stacking energy: -82.524
Base-Backbone interact. energy: -0.534
local terms energy: -100.673423
where:
bonds (distance) C4'-P energy: -20.415
bonds (distance) P-C4' energy: -17.477
flat angles C4'-P-C4' energy: -18.467
flat angles P-C4'-P energy: -17.495
tors. eta vs tors. theta energy: -26.818
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: 316
Temperature: 1.157143
Total energy: -314.428168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.428168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.603226 (E_RNA)
where:
Base-Base interactions energy: -232.656
where: short stacking energy: -83.075
Base-Backbone interact. energy: 1.061
local terms energy: -83.008049
where:
bonds (distance) C4'-P energy: -15.142
bonds (distance) P-C4' energy: -14.626
flat angles C4'-P-C4' energy: -19.986
flat angles P-C4'-P energy: -14.803
tors. eta vs tors. theta energy: -18.450
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 316
Temperature: 1.221429
Total energy: -293.267715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.267715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.438161 (E_RNA)
where:
Base-Base interactions energy: -217.425
where: short stacking energy: -80.698
Base-Backbone interact. energy: -0.392
local terms energy: -75.620940
where:
bonds (distance) C4'-P energy: -18.238
bonds (distance) P-C4' energy: -14.549
flat angles C4'-P-C4' energy: -15.853
flat angles P-C4'-P energy: -4.539
tors. eta vs tors. theta energy: -22.441
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: 8
=====================================
Write number: 316
Temperature: 1.285714
Total energy: -303.630777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.630777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.638319 (E_RNA)
where:
Base-Base interactions energy: -235.370
where: short stacking energy: -90.020
Base-Backbone interact. energy: -0.312
local terms energy: -67.955890
where:
bonds (distance) C4'-P energy: -12.286
bonds (distance) P-C4' energy: -6.734
flat angles C4'-P-C4' energy: -16.922
flat angles P-C4'-P energy: -10.400
tors. eta vs tors. theta energy: -21.614
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: 2
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -284.373016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.373016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.591641 (E_RNA)
where:
Base-Base interactions energy: -202.498
where: short stacking energy: -82.048
Base-Backbone interact. energy: 1.001
local terms energy: -83.094592
where:
bonds (distance) C4'-P energy: -12.935
bonds (distance) P-C4' energy: -19.060
flat angles C4'-P-C4' energy: -19.085
flat angles P-C4'-P energy: -10.184
tors. eta vs tors. theta energy: -21.832
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: 1, replica: 1
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -350.309765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.309765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.406471 (E_RNA)
where:
Base-Base interactions energy: -253.279
where: short stacking energy: -100.081
Base-Backbone interact. energy: -0.595
local terms energy: -96.532120
where:
bonds (distance) C4'-P energy: -20.887
bonds (distance) P-C4' energy: -12.652
flat angles C4'-P-C4' energy: -20.875
flat angles P-C4'-P energy: -15.987
tors. eta vs tors. theta energy: -26.131
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: 3
=====================================
Write number: 317
Temperature: 0.964286
Total energy: -340.253838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.253838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.287292 (E_RNA)
where:
Base-Base interactions energy: -246.905
where: short stacking energy: -97.655
Base-Backbone interact. energy: 3.214
local terms energy: -96.595409
where:
bonds (distance) C4'-P energy: -18.262
bonds (distance) P-C4' energy: -17.188
flat angles C4'-P-C4' energy: -21.381
flat angles P-C4'-P energy: -17.199
tors. eta vs tors. theta energy: -22.565
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: 317
Temperature: 1.028571
Total energy: -323.869629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.869629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.126609 (E_RNA)
where:
Base-Base interactions energy: -235.683
where: short stacking energy: -94.587
Base-Backbone interact. energy: -0.335
local terms energy: -88.108148
where:
bonds (distance) C4'-P energy: -17.624
bonds (distance) P-C4' energy: -21.423
flat angles C4'-P-C4' energy: -18.959
flat angles P-C4'-P energy: -6.837
tors. eta vs tors. theta energy: -23.265
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: 4, replica: 5
=====================================
Write number: 317
Temperature: 1.092857
Total energy: -317.535878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.535878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.542497 (E_RNA)
where:
Base-Base interactions energy: -227.093
where: short stacking energy: -87.166
Base-Backbone interact. energy: -0.506
local terms energy: -89.943661
where:
bonds (distance) C4'-P energy: -15.061
bonds (distance) P-C4' energy: -21.434
flat angles C4'-P-C4' energy: -19.609
flat angles P-C4'-P energy: -9.771
tors. eta vs tors. theta energy: -24.068
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 317
Temperature: 1.157143
Total energy: -315.800445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.800445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.876197 (E_RNA)
where:
Base-Base interactions energy: -224.551
where: short stacking energy: -86.101
Base-Backbone interact. energy: -0.945
local terms energy: -90.379756
where:
bonds (distance) C4'-P energy: -19.873
bonds (distance) P-C4' energy: -16.779
flat angles C4'-P-C4' energy: -17.862
flat angles P-C4'-P energy: -15.880
tors. eta vs tors. theta energy: -19.987
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: 7
=====================================
Write number: 317
Temperature: 1.221429
Total energy: -306.312226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.312226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.451389 (E_RNA)
where:
Base-Base interactions energy: -221.528
where: short stacking energy: -82.655
Base-Backbone interact. energy: 1.127
local terms energy: -86.050317
where:
bonds (distance) C4'-P energy: -18.659
bonds (distance) P-C4' energy: -15.131
flat angles C4'-P-C4' energy: -17.862
flat angles P-C4'-P energy: -14.578
tors. eta vs tors. theta energy: -19.820
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 317
Temperature: 1.285714
Total energy: -277.899820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.899820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.234344 (E_RNA)
where:
Base-Base interactions energy: -196.219
where: short stacking energy: -65.128
Base-Backbone interact. energy: -1.221
local terms energy: -80.794921
where:
bonds (distance) C4'-P energy: -16.064
bonds (distance) P-C4' energy: -20.245
flat angles C4'-P-C4' energy: -13.760
flat angles P-C4'-P energy: -12.903
tors. eta vs tors. theta energy: -17.823
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: 2
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -282.030227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.030227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.134276 (E_RNA)
where:
Base-Base interactions energy: -205.201
where: short stacking energy: -78.070
Base-Backbone interact. energy: -0.495
local terms energy: -76.438197
where:
bonds (distance) C4'-P energy: -13.847
bonds (distance) P-C4' energy: -16.841
flat angles C4'-P-C4' energy: -18.570
flat angles P-C4'-P energy: -11.258
tors. eta vs tors. theta energy: -15.922
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -351.921928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.921928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.004271 (E_RNA)
where:
Base-Base interactions energy: -253.598
where: short stacking energy: -103.447
Base-Backbone interact. energy: 0.329
local terms energy: -98.734851
where:
bonds (distance) C4'-P energy: -19.704
bonds (distance) P-C4' energy: -18.916
flat angles C4'-P-C4' energy: -22.377
flat angles P-C4'-P energy: -11.774
tors. eta vs tors. theta energy: -25.964
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: 3
=====================================
Write number: 318
Temperature: 0.964286
Total energy: -350.483758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.483758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.594003 (E_RNA)
where:
Base-Base interactions energy: -251.563
where: short stacking energy: -101.801
Base-Backbone interact. energy: 2.266
local terms energy: -101.296580
where:
bonds (distance) C4'-P energy: -16.718
bonds (distance) P-C4' energy: -20.866
flat angles C4'-P-C4' energy: -19.606
flat angles P-C4'-P energy: -17.799
tors. eta vs tors. theta energy: -26.308
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 318
Temperature: 1.028571
Total energy: -336.718245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.718245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.788466 (E_RNA)
where:
Base-Base interactions energy: -241.575
where: short stacking energy: -95.285
Base-Backbone interact. energy: -0.626
local terms energy: -94.587360
where:
bonds (distance) C4'-P energy: -13.604
bonds (distance) P-C4' energy: -20.133
flat angles C4'-P-C4' energy: -21.551
flat angles P-C4'-P energy: -14.498
tors. eta vs tors. theta energy: -24.802
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 318
Temperature: 1.092857
Total energy: -323.643934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.643934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.766177 (E_RNA)
where:
Base-Base interactions energy: -227.411
where: short stacking energy: -91.254
Base-Backbone interact. energy: 1.528
local terms energy: -97.884059
where:
bonds (distance) C4'-P energy: -14.164
bonds (distance) P-C4' energy: -22.966
flat angles C4'-P-C4' energy: -20.223
flat angles P-C4'-P energy: -15.770
tors. eta vs tors. theta energy: -24.762
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 318
Temperature: 1.157143
Total energy: -317.433592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.433592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.757140 (E_RNA)
where:
Base-Base interactions energy: -233.618
where: short stacking energy: -87.734
Base-Backbone interact. energy: 0.598
local terms energy: -84.736998
where:
bonds (distance) C4'-P energy: -14.184
bonds (distance) P-C4' energy: -13.613
flat angles C4'-P-C4' energy: -19.608
flat angles P-C4'-P energy: -14.148
tors. eta vs tors. theta energy: -23.184
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 318
Temperature: 1.221429
Total energy: -301.099421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.099421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.215452 (E_RNA)
where:
Base-Base interactions energy: -213.820
where: short stacking energy: -84.095
Base-Backbone interact. energy: -0.048
local terms energy: -87.347096
where:
bonds (distance) C4'-P energy: -15.173
bonds (distance) P-C4' energy: -13.412
flat angles C4'-P-C4' energy: -22.375
flat angles P-C4'-P energy: -13.228
tors. eta vs tors. theta energy: -23.159
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: 2
=====================================
Write number: 318
Temperature: 1.285714
Total energy: -294.673289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.673289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.779893 (E_RNA)
where:
Base-Base interactions energy: -212.874
where: short stacking energy: -87.231
Base-Backbone interact. energy: -0.659
local terms energy: -81.247021
where:
bonds (distance) C4'-P energy: -12.416
bonds (distance) P-C4' energy: -16.715
flat angles C4'-P-C4' energy: -18.576
flat angles P-C4'-P energy: -16.656
tors. eta vs tors. theta energy: -16.884
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -279.515534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.515534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.745062 (E_RNA)
where:
Base-Base interactions energy: -190.840
where: short stacking energy: -76.375
Base-Backbone interact. energy: -0.067
local terms energy: -88.838051
where:
bonds (distance) C4'-P energy: -18.984
bonds (distance) P-C4' energy: -19.639
flat angles C4'-P-C4' energy: -20.737
flat angles P-C4'-P energy: -7.262
tors. eta vs tors. theta energy: -22.216
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: 1
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -353.805049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.805049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.832334 (E_RNA)
where:
Base-Base interactions energy: -248.045
where: short stacking energy: -94.093
Base-Backbone interact. energy: -0.921
local terms energy: -104.866747
where:
bonds (distance) C4'-P energy: -19.675
bonds (distance) P-C4' energy: -21.256
flat angles C4'-P-C4' energy: -22.512
flat angles P-C4'-P energy: -18.961
tors. eta vs tors. theta energy: -22.463
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: 3
=====================================
Write number: 319
Temperature: 0.964286
Total energy: -345.517872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.517872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.546030 (E_RNA)
where:
Base-Base interactions energy: -249.014
where: short stacking energy: -103.774
Base-Backbone interact. energy: 0.287
local terms energy: -96.818796
where:
bonds (distance) C4'-P energy: -18.289
bonds (distance) P-C4' energy: -17.293
flat angles C4'-P-C4' energy: -18.626
flat angles P-C4'-P energy: -12.497
tors. eta vs tors. theta energy: -30.114
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: 319
Temperature: 1.028571
Total energy: -332.300569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.300569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.419168 (E_RNA)
where:
Base-Base interactions energy: -245.241
where: short stacking energy: -92.861
Base-Backbone interact. energy: -0.282
local terms energy: -86.896395
where:
bonds (distance) C4'-P energy: -20.684
bonds (distance) P-C4' energy: -12.390
flat angles C4'-P-C4' energy: -20.295
flat angles P-C4'-P energy: -10.810
tors. eta vs tors. theta energy: -22.716
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: 6
=====================================
Write number: 319
Temperature: 1.092857
Total energy: -321.194640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.194640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.329698 (E_RNA)
where:
Base-Base interactions energy: -225.865
where: short stacking energy: -93.821
Base-Backbone interact. energy: -0.467
local terms energy: -94.997881
where:
bonds (distance) C4'-P energy: -19.236
bonds (distance) P-C4' energy: -19.454
flat angles C4'-P-C4' energy: -18.358
flat angles P-C4'-P energy: -14.756
tors. eta vs tors. theta energy: -23.195
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: 319
Temperature: 1.157143
Total energy: -313.636730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.636730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.082784 (E_RNA)
where:
Base-Base interactions energy: -221.958
where: short stacking energy: -91.417
Base-Backbone interact. energy: -0.409
local terms energy: -91.715341
where:
bonds (distance) C4'-P energy: -17.547
bonds (distance) P-C4' energy: -15.372
flat angles C4'-P-C4' energy: -23.034
flat angles P-C4'-P energy: -11.828
tors. eta vs tors. theta energy: -23.935
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: 6, replica: 2
=====================================
Write number: 319
Temperature: 1.221429
Total energy: -298.613789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.613789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.834885 (E_RNA)
where:
Base-Base interactions energy: -214.787
where: short stacking energy: -81.496
Base-Backbone interact. energy: -0.546
local terms energy: -83.501825
where:
bonds (distance) C4'-P energy: -18.933
bonds (distance) P-C4' energy: -13.783
flat angles C4'-P-C4' energy: -20.500
flat angles P-C4'-P energy: -13.333
tors. eta vs tors. theta energy: -16.953
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 319
Temperature: 1.285714
Total energy: -292.329976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.329976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.634728 (E_RNA)
where:
Base-Base interactions energy: -212.896
where: short stacking energy: -88.808
Base-Backbone interact. energy: -0.170
local terms energy: -79.568684
where:
bonds (distance) C4'-P energy: -14.363
bonds (distance) P-C4' energy: -17.338
flat angles C4'-P-C4' energy: -18.326
flat angles P-C4'-P energy: -9.527
tors. eta vs tors. theta energy: -20.013
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -293.372654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.372654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.512557 (E_RNA)
where:
Base-Base interactions energy: -209.947
where: short stacking energy: -86.003
Base-Backbone interact. energy: -0.135
local terms energy: -83.431071
where:
bonds (distance) C4'-P energy: -14.164
bonds (distance) P-C4' energy: -15.476
flat angles C4'-P-C4' energy: -19.367
flat angles P-C4'-P energy: -12.152
tors. eta vs tors. theta energy: -22.273
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -353.154009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.154009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.225289 (E_RNA)
where:
Base-Base interactions energy: -254.551
where: short stacking energy: -103.356
Base-Backbone interact. energy: 0.725
local terms energy: -99.399312
where:
bonds (distance) C4'-P energy: -17.857
bonds (distance) P-C4' energy: -18.620
flat angles C4'-P-C4' energy: -24.241
flat angles P-C4'-P energy: -12.130
tors. eta vs tors. theta energy: -26.551
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: 1
=====================================
Write number: 320
Temperature: 0.964286
Total energy: -354.535363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.535363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.537102 (E_RNA)
where:
Base-Base interactions energy: -250.290
where: short stacking energy: -93.056
Base-Backbone interact. energy: -0.446
local terms energy: -103.801586
where:
bonds (distance) C4'-P energy: -20.697
bonds (distance) P-C4' energy: -20.124
flat angles C4'-P-C4' energy: -21.849
flat angles P-C4'-P energy: -14.406
tors. eta vs tors. theta energy: -26.726
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: 320
Temperature: 1.028571
Total energy: -325.025694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.025694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.040111 (E_RNA)
where:
Base-Base interactions energy: -229.860
where: short stacking energy: -89.645
Base-Backbone interact. energy: -0.421
local terms energy: -94.759672
where:
bonds (distance) C4'-P energy: -22.171
bonds (distance) P-C4' energy: -20.094
flat angles C4'-P-C4' energy: -15.995
flat angles P-C4'-P energy: -16.922
tors. eta vs tors. theta energy: -19.577
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: 5
=====================================
Write number: 320
Temperature: 1.092857
Total energy: -324.497115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.497115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.535427 (E_RNA)
where:
Base-Base interactions energy: -230.579
where: short stacking energy: -93.875
Base-Backbone interact. energy: -0.782
local terms energy: -93.173753
where:
bonds (distance) C4'-P energy: -13.477
bonds (distance) P-C4' energy: -16.081
flat angles C4'-P-C4' energy: -23.349
flat angles P-C4'-P energy: -14.908
tors. eta vs tors. theta energy: -25.359
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 320
Temperature: 1.157143
Total energy: -310.149384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.149384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.203489 (E_RNA)
where:
Base-Base interactions energy: -233.403
where: short stacking energy: -82.979
Base-Backbone interact. energy: 0.418
local terms energy: -77.219336
where:
bonds (distance) C4'-P energy: -7.670
bonds (distance) P-C4' energy: -21.522
flat angles C4'-P-C4' energy: -15.055
flat angles P-C4'-P energy: -8.653
tors. eta vs tors. theta energy: -24.319
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: 320
Temperature: 1.221429
Total energy: -301.276325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.276325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.294693 (E_RNA)
where:
Base-Base interactions energy: -212.012
where: short stacking energy: -84.179
Base-Backbone interact. energy: -0.313
local terms energy: -88.969499
where:
bonds (distance) C4'-P energy: -14.662
bonds (distance) P-C4' energy: -18.697
flat angles C4'-P-C4' energy: -16.941
flat angles P-C4'-P energy: -14.470
tors. eta vs tors. theta energy: -24.200
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: 320
Temperature: 1.285714
Total energy: -295.700121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.700121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.119467 (E_RNA)
where:
Base-Base interactions energy: -215.030
where: short stacking energy: -83.270
Base-Backbone interact. energy: -0.500
local terms energy: -80.589092
where:
bonds (distance) C4'-P energy: -11.760
bonds (distance) P-C4' energy: -15.695
flat angles C4'-P-C4' energy: -21.499
flat angles P-C4'-P energy: -13.605
tors. eta vs tors. theta energy: -18.030
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: 8, replica: 8
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -273.095204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.095204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.372252 (E_RNA)
where:
Base-Base interactions energy: -193.102
where: short stacking energy: -75.298
Base-Backbone interact. energy: -0.188
local terms energy: -80.081648
where:
bonds (distance) C4'-P energy: -19.662
bonds (distance) P-C4' energy: -16.608
flat angles C4'-P-C4' energy: -18.543
flat angles P-C4'-P energy: -10.206
tors. eta vs tors. theta energy: -15.062
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: 3
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -358.389432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.389432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.525944 (E_RNA)
where:
Base-Base interactions energy: -255.628
where: short stacking energy: -98.429
Base-Backbone interact. energy: -0.684
local terms energy: -102.213021
where:
bonds (distance) C4'-P energy: -21.939
bonds (distance) P-C4' energy: -19.874
flat angles C4'-P-C4' energy: -20.897
flat angles P-C4'-P energy: -14.502
tors. eta vs tors. theta energy: -25.001
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: 1
=====================================
Write number: 321
Temperature: 0.964286
Total energy: -351.208673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.208673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.210387 (E_RNA)
where:
Base-Base interactions energy: -244.387
where: short stacking energy: -99.692
Base-Backbone interact. energy: -0.897
local terms energy: -105.926762
where:
bonds (distance) C4'-P energy: -20.362
bonds (distance) P-C4' energy: -22.116
flat angles C4'-P-C4' energy: -21.646
flat angles P-C4'-P energy: -15.749
tors. eta vs tors. theta energy: -26.054
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: 321
Temperature: 1.028571
Total energy: -327.552696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.552696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.562358 (E_RNA)
where:
Base-Base interactions energy: -239.752
where: short stacking energy: -95.782
Base-Backbone interact. energy: -0.686
local terms energy: -87.123708
where:
bonds (distance) C4'-P energy: -10.686
bonds (distance) P-C4' energy: -19.953
flat angles C4'-P-C4' energy: -17.723
flat angles P-C4'-P energy: -14.766
tors. eta vs tors. theta energy: -23.996
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: 321
Temperature: 1.092857
Total energy: -320.892909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.892909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.939188 (E_RNA)
where:
Base-Base interactions energy: -229.022
where: short stacking energy: -88.526
Base-Backbone interact. energy: 0.248
local terms energy: -92.165298
where:
bonds (distance) C4'-P energy: -17.629
bonds (distance) P-C4' energy: -17.930
flat angles C4'-P-C4' energy: -19.321
flat angles P-C4'-P energy: -13.560
tors. eta vs tors. theta energy: -23.725
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: 4
=====================================
Write number: 321
Temperature: 1.157143
Total energy: -301.248287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.248287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.553076 (E_RNA)
where:
Base-Base interactions energy: -221.206
where: short stacking energy: -82.169
Base-Backbone interact. energy: -0.472
local terms energy: -79.875952
where:
bonds (distance) C4'-P energy: -10.827
bonds (distance) P-C4' energy: -17.213
flat angles C4'-P-C4' energy: -17.944
flat angles P-C4'-P energy: -13.614
tors. eta vs tors. theta energy: -20.278
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: 321
Temperature: 1.221429
Total energy: -303.587895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.587895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.676368 (E_RNA)
where:
Base-Base interactions energy: -219.141
where: short stacking energy: -78.199
Base-Backbone interact. energy: -0.164
local terms energy: -84.371079
where:
bonds (distance) C4'-P energy: -16.904
bonds (distance) P-C4' energy: -18.512
flat angles C4'-P-C4' energy: -15.128
flat angles P-C4'-P energy: -13.279
tors. eta vs tors. theta energy: -20.548
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 321
Temperature: 1.285714
Total energy: -303.952091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.952091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.229919 (E_RNA)
where:
Base-Base interactions energy: -223.367
where: short stacking energy: -79.272
Base-Backbone interact. energy: -1.151
local terms energy: -79.711823
where:
bonds (distance) C4'-P energy: -10.158
bonds (distance) P-C4' energy: -18.272
flat angles C4'-P-C4' energy: -16.464
flat angles P-C4'-P energy: -11.737
tors. eta vs tors. theta energy: -23.082
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: 8, replica: 8
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -274.974738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.974738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.039786 (E_RNA)
where:
Base-Base interactions energy: -193.372
where: short stacking energy: -72.927
Base-Backbone interact. energy: 0.811
local terms energy: -82.479350
where:
bonds (distance) C4'-P energy: -18.495
bonds (distance) P-C4' energy: -19.880
flat angles C4'-P-C4' energy: -10.805
flat angles P-C4'-P energy: -13.263
tors. eta vs tors. theta energy: -20.036
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -347.854836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.854836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.956982 (E_RNA)
where:
Base-Base interactions energy: -247.978
where: short stacking energy: -98.916
Base-Backbone interact. energy: 0.002
local terms energy: -99.980778
where:
bonds (distance) C4'-P energy: -18.194
bonds (distance) P-C4' energy: -20.509
flat angles C4'-P-C4' energy: -21.886
flat angles P-C4'-P energy: -13.664
tors. eta vs tors. theta energy: -25.729
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 322
Temperature: 0.964286
Total energy: -347.623755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.623755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.626776 (E_RNA)
where:
Base-Base interactions energy: -247.254
where: short stacking energy: -98.911
Base-Backbone interact. energy: -0.282
local terms energy: -100.090616
where:
bonds (distance) C4'-P energy: -17.176
bonds (distance) P-C4' energy: -19.167
flat angles C4'-P-C4' energy: -22.133
flat angles P-C4'-P energy: -14.502
tors. eta vs tors. theta energy: -27.113
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: 5
=====================================
Write number: 322
Temperature: 1.028571
Total energy: -325.337526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.337526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.368836 (E_RNA)
where:
Base-Base interactions energy: -229.911
where: short stacking energy: -88.727
Base-Backbone interact. energy: 1.351
local terms energy: -96.808563
where:
bonds (distance) C4'-P energy: -18.921
bonds (distance) P-C4' energy: -21.880
flat angles C4'-P-C4' energy: -21.000
flat angles P-C4'-P energy: -14.673
tors. eta vs tors. theta energy: -20.336
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 322
Temperature: 1.092857
Total energy: -318.274330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.274330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.557125 (E_RNA)
where:
Base-Base interactions energy: -227.323
where: short stacking energy: -95.758
Base-Backbone interact. energy: -0.525
local terms energy: -90.708879
where:
bonds (distance) C4'-P energy: -13.463
bonds (distance) P-C4' energy: -18.033
flat angles C4'-P-C4' energy: -18.688
flat angles P-C4'-P energy: -16.098
tors. eta vs tors. theta energy: -24.427
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: 5, replica: 4
=====================================
Write number: 322
Temperature: 1.157143
Total energy: -305.941728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.941728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.942053 (E_RNA)
where:
Base-Base interactions energy: -221.846
where: short stacking energy: -88.403
Base-Backbone interact. energy: -0.926
local terms energy: -83.169820
where:
bonds (distance) C4'-P energy: -15.668
bonds (distance) P-C4' energy: -19.996
flat angles C4'-P-C4' energy: -15.810
flat angles P-C4'-P energy: -13.984
tors. eta vs tors. theta energy: -17.711
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 322
Temperature: 1.221429
Total energy: -307.711896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.711896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.815699 (E_RNA)
where:
Base-Base interactions energy: -223.698
where: short stacking energy: -86.741
Base-Backbone interact. energy: -1.020
local terms energy: -83.097688
where:
bonds (distance) C4'-P energy: -20.011
bonds (distance) P-C4' energy: -15.492
flat angles C4'-P-C4' energy: -20.493
flat angles P-C4'-P energy: -10.865
tors. eta vs tors. theta energy: -16.237
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 322
Temperature: 1.285714
Total energy: -297.934459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.934459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.934459 (E_RNA)
where:
Base-Base interactions energy: -209.916
where: short stacking energy: -81.780
Base-Backbone interact. energy: -0.034
local terms energy: -87.984716
where:
bonds (distance) C4'-P energy: -16.151
bonds (distance) P-C4' energy: -15.187
flat angles C4'-P-C4' energy: -16.470
flat angles P-C4'-P energy: -16.438
tors. eta vs tors. theta energy: -23.738
Dist. restrs. and SS energy: 0.000 (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: 8
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -278.715533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.715533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.888741 (E_RNA)
where:
Base-Base interactions energy: -202.069
where: short stacking energy: -73.215
Base-Backbone interact. energy: -0.333
local terms energy: -76.486739
where:
bonds (distance) C4'-P energy: -10.778
bonds (distance) P-C4' energy: -21.073
flat angles C4'-P-C4' energy: -18.858
flat angles P-C4'-P energy: -9.379
tors. eta vs tors. theta energy: -16.399
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -363.452991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.452991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.669540 (E_RNA)
where:
Base-Base interactions energy: -260.959
where: short stacking energy: -102.058
Base-Backbone interact. energy: 0.782
local terms energy: -103.492392
where:
bonds (distance) C4'-P energy: -18.607
bonds (distance) P-C4' energy: -22.321
flat angles C4'-P-C4' energy: -19.897
flat angles P-C4'-P energy: -16.372
tors. eta vs tors. theta energy: -26.296
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: 5
=====================================
Write number: 323
Temperature: 0.964286
Total energy: -345.708334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.708334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.735426 (E_RNA)
where:
Base-Base interactions energy: -247.989
where: short stacking energy: -97.931
Base-Backbone interact. energy: -0.270
local terms energy: -97.476693
where:
bonds (distance) C4'-P energy: -19.435
bonds (distance) P-C4' energy: -19.942
flat angles C4'-P-C4' energy: -19.480
flat angles P-C4'-P energy: -15.431
tors. eta vs tors. theta energy: -23.190
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: 323
Temperature: 1.028571
Total energy: -347.665196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.665196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.781940 (E_RNA)
where:
Base-Base interactions energy: -248.180
where: short stacking energy: -102.333
Base-Backbone interact. energy: 1.370
local terms energy: -100.972127
where:
bonds (distance) C4'-P energy: -20.232
bonds (distance) P-C4' energy: -18.524
flat angles C4'-P-C4' energy: -17.633
flat angles P-C4'-P energy: -17.530
tors. eta vs tors. theta energy: -27.053
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: 4
=====================================
Write number: 323
Temperature: 1.092857
Total energy: -310.714346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.714346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.714346 (E_RNA)
where:
Base-Base interactions energy: -209.622
where: short stacking energy: -80.149
Base-Backbone interact. energy: -0.093
local terms energy: -100.999464
where:
bonds (distance) C4'-P energy: -20.358
bonds (distance) P-C4' energy: -18.160
flat angles C4'-P-C4' energy: -22.902
flat angles P-C4'-P energy: -16.067
tors. eta vs tors. theta energy: -23.513
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: 5, replica: 6
=====================================
Write number: 323
Temperature: 1.157143
Total energy: -316.169818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.169818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.216291 (E_RNA)
where:
Base-Base interactions energy: -223.970
where: short stacking energy: -88.148
Base-Backbone interact. energy: -0.560
local terms energy: -91.686244
where:
bonds (distance) C4'-P energy: -20.723
bonds (distance) P-C4' energy: -19.153
flat angles C4'-P-C4' energy: -19.292
flat angles P-C4'-P energy: -10.318
tors. eta vs tors. theta energy: -22.201
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 323
Temperature: 1.221429
Total energy: -304.530905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.530905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.667887 (E_RNA)
where:
Base-Base interactions energy: -216.908
where: short stacking energy: -85.437
Base-Backbone interact. energy: -0.299
local terms energy: -87.460656
where:
bonds (distance) C4'-P energy: -19.757
bonds (distance) P-C4' energy: -13.001
flat angles C4'-P-C4' energy: -18.735
flat angles P-C4'-P energy: -10.871
tors. eta vs tors. theta energy: -25.097
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 323
Temperature: 1.285714
Total energy: -290.423220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.423220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.423220 (E_RNA)
where:
Base-Base interactions energy: -203.151
where: short stacking energy: -71.630
Base-Backbone interact. energy: -0.752
local terms energy: -86.520972
where:
bonds (distance) C4'-P energy: -19.683
bonds (distance) P-C4' energy: -17.522
flat angles C4'-P-C4' energy: -18.175
flat angles P-C4'-P energy: -12.464
tors. eta vs tors. theta energy: -18.677
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: 8, replica: 8
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -282.103433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.103433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.431622 (E_RNA)
where:
Base-Base interactions energy: -211.570
where: short stacking energy: -80.293
Base-Backbone interact. energy: -0.264
local terms energy: -70.598076
where:
bonds (distance) C4'-P energy: -14.545
bonds (distance) P-C4' energy: -14.874
flat angles C4'-P-C4' energy: -15.056
flat angles P-C4'-P energy: -11.824
tors. eta vs tors. theta energy: -14.299
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: 1, replica: 5
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -349.695237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.695237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.705708 (E_RNA)
where:
Base-Base interactions energy: -252.325
where: short stacking energy: -97.810
Base-Backbone interact. energy: -0.230
local terms energy: -97.150378
where:
bonds (distance) C4'-P energy: -16.585
bonds (distance) P-C4' energy: -20.382
flat angles C4'-P-C4' energy: -21.753
flat angles P-C4'-P energy: -13.927
tors. eta vs tors. theta energy: -24.503
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: 324
Temperature: 0.964286
Total energy: -347.795369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.795369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.799966 (E_RNA)
where:
Base-Base interactions energy: -248.695
where: short stacking energy: -94.454
Base-Backbone interact. energy: 0.276
local terms energy: -99.380635
where:
bonds (distance) C4'-P energy: -16.086
bonds (distance) P-C4' energy: -21.465
flat angles C4'-P-C4' energy: -22.995
flat angles P-C4'-P energy: -14.050
tors. eta vs tors. theta energy: -24.785
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 324
Temperature: 1.028571
Total energy: -345.156683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.156683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.160852 (E_RNA)
where:
Base-Base interactions energy: -246.778
where: short stacking energy: -92.080
Base-Backbone interact. energy: 0.006
local terms energy: -98.388735
where:
bonds (distance) C4'-P energy: -19.623
bonds (distance) P-C4' energy: -16.514
flat angles C4'-P-C4' energy: -19.127
flat angles P-C4'-P energy: -17.475
tors. eta vs tors. theta energy: -25.649
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: 4
=====================================
Write number: 324
Temperature: 1.092857
Total energy: -314.905029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.905029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.013922 (E_RNA)
where:
Base-Base interactions energy: -219.396
where: short stacking energy: -86.265
Base-Backbone interact. energy: -0.779
local terms energy: -94.839112
where:
bonds (distance) C4'-P energy: -18.329
bonds (distance) P-C4' energy: -11.058
flat angles C4'-P-C4' energy: -23.458
flat angles P-C4'-P energy: -15.209
tors. eta vs tors. theta energy: -26.786
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: 2
=====================================
Write number: 324
Temperature: 1.157143
Total energy: -312.445678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.445678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.553407 (E_RNA)
where:
Base-Base interactions energy: -230.480
where: short stacking energy: -88.260
Base-Backbone interact. energy: 0.149
local terms energy: -82.221815
where:
bonds (distance) C4'-P energy: -16.954
bonds (distance) P-C4' energy: -14.563
flat angles C4'-P-C4' energy: -19.931
flat angles P-C4'-P energy: -8.189
tors. eta vs tors. theta energy: -22.585
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 324
Temperature: 1.221429
Total energy: -300.730838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.730838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.949969 (E_RNA)
where:
Base-Base interactions energy: -230.084
where: short stacking energy: -85.284
Base-Backbone interact. energy: 0.249
local terms energy: -71.115173
where:
bonds (distance) C4'-P energy: -8.579
bonds (distance) P-C4' energy: -15.673
flat angles C4'-P-C4' energy: -16.179
flat angles P-C4'-P energy: -7.900
tors. eta vs tors. theta energy: -22.784
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: 7, replica: 8
=====================================
Write number: 324
Temperature: 1.285714
Total energy: -296.855127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.855127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.983387 (E_RNA)
where:
Base-Base interactions energy: -219.936
where: short stacking energy: -85.677
Base-Backbone interact. energy: -0.099
local terms energy: -76.948856
where:
bonds (distance) C4'-P energy: -11.179
bonds (distance) P-C4' energy: -18.027
flat angles C4'-P-C4' energy: -17.497
flat angles P-C4'-P energy: -11.779
tors. eta vs tors. theta energy: -18.467
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -294.397099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.397099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.547689 (E_RNA)
where:
Base-Base interactions energy: -207.956
where: short stacking energy: -78.466
Base-Backbone interact. energy: -0.354
local terms energy: -86.237444
where:
bonds (distance) C4'-P energy: -16.800
bonds (distance) P-C4' energy: -16.500
flat angles C4'-P-C4' energy: -15.963
flat angles P-C4'-P energy: -17.327
tors. eta vs tors. theta energy: -19.647
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: 5
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -346.662088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.662088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.667160 (E_RNA)
where:
Base-Base interactions energy: -252.206
where: short stacking energy: -104.180
Base-Backbone interact. energy: -0.612
local terms energy: -93.849533
where:
bonds (distance) C4'-P energy: -17.883
bonds (distance) P-C4' energy: -19.241
flat angles C4'-P-C4' energy: -17.224
flat angles P-C4'-P energy: -16.384
tors. eta vs tors. theta energy: -23.118
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: 325
Temperature: 0.964286
Total energy: -348.556192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.556192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.556576 (E_RNA)
where:
Base-Base interactions energy: -250.667
where: short stacking energy: -101.844
Base-Backbone interact. energy: -0.556
local terms energy: -97.333824
where:
bonds (distance) C4'-P energy: -17.977
bonds (distance) P-C4' energy: -16.089
flat angles C4'-P-C4' energy: -21.386
flat angles P-C4'-P energy: -15.199
tors. eta vs tors. theta energy: -26.682
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 325
Temperature: 1.028571
Total energy: -339.694571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.694571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.751675 (E_RNA)
where:
Base-Base interactions energy: -248.135
where: short stacking energy: -96.735
Base-Backbone interact. energy: -0.031
local terms energy: -91.585390
where:
bonds (distance) C4'-P energy: -17.584
bonds (distance) P-C4' energy: -19.032
flat angles C4'-P-C4' energy: -18.580
flat angles P-C4'-P energy: -12.655
tors. eta vs tors. theta energy: -23.735
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: 325
Temperature: 1.092857
Total energy: -327.120414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.120414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.227074 (E_RNA)
where:
Base-Base interactions energy: -231.026
where: short stacking energy: -88.085
Base-Backbone interact. energy: -0.281
local terms energy: -95.919465
where:
bonds (distance) C4'-P energy: -16.445
bonds (distance) P-C4' energy: -19.349
flat angles C4'-P-C4' energy: -22.334
flat angles P-C4'-P energy: -15.346
tors. eta vs tors. theta energy: -22.445
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: 325
Temperature: 1.157143
Total energy: -322.287770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.287770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.519384 (E_RNA)
where:
Base-Base interactions energy: -228.434
where: short stacking energy: -92.015
Base-Backbone interact. energy: 0.069
local terms energy: -94.154602
where:
bonds (distance) C4'-P energy: -20.178
bonds (distance) P-C4' energy: -22.799
flat angles C4'-P-C4' energy: -17.347
flat angles P-C4'-P energy: -10.070
tors. eta vs tors. theta energy: -23.760
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: 325
Temperature: 1.221429
Total energy: -311.136321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.136321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.273207 (E_RNA)
where:
Base-Base interactions energy: -215.750
where: short stacking energy: -85.745
Base-Backbone interact. energy: -0.306
local terms energy: -95.217499
where:
bonds (distance) C4'-P energy: -18.408
bonds (distance) P-C4' energy: -18.104
flat angles C4'-P-C4' energy: -18.919
flat angles P-C4'-P energy: -13.554
tors. eta vs tors. theta energy: -26.231
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 325
Temperature: 1.285714
Total energy: -302.981893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.981893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.138235 (E_RNA)
where:
Base-Base interactions energy: -218.217
where: short stacking energy: -85.720
Base-Backbone interact. energy: 0.030
local terms energy: -84.950572
where:
bonds (distance) C4'-P energy: -14.338
bonds (distance) P-C4' energy: -17.022
flat angles C4'-P-C4' energy: -20.627
flat angles P-C4'-P energy: -12.164
tors. eta vs tors. theta energy: -20.800
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -282.629884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.629884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.827948 (E_RNA)
where:
Base-Base interactions energy: -204.569
where: short stacking energy: -73.245
Base-Backbone interact. energy: 4.829
local terms energy: -83.087387
where:
bonds (distance) C4'-P energy: -16.825
bonds (distance) P-C4' energy: -12.138
flat angles C4'-P-C4' energy: -19.664
flat angles P-C4'-P energy: -15.226
tors. eta vs tors. theta energy: -19.234
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -348.470972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.470972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.760137 (E_RNA)
where:
Base-Base interactions energy: -247.371
where: short stacking energy: -98.806
Base-Backbone interact. energy: 0.704
local terms energy: -102.093017
where:
bonds (distance) C4'-P energy: -20.713
bonds (distance) P-C4' energy: -17.410
flat angles C4'-P-C4' energy: -22.125
flat angles P-C4'-P energy: -18.160
tors. eta vs tors. theta energy: -23.685
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 326
Temperature: 0.964286
Total energy: -350.776289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.776289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.012192 (E_RNA)
where:
Base-Base interactions energy: -254.111
where: short stacking energy: -97.603
Base-Backbone interact. energy: -0.393
local terms energy: -96.508752
where:
bonds (distance) C4'-P energy: -16.964
bonds (distance) P-C4' energy: -17.623
flat angles C4'-P-C4' energy: -23.537
flat angles P-C4'-P energy: -15.811
tors. eta vs tors. theta energy: -22.574
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: 3, replica: 1
=====================================
Write number: 326
Temperature: 1.028571
Total energy: -335.267820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.267820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.344509 (E_RNA)
where:
Base-Base interactions energy: -247.424
where: short stacking energy: -99.758
Base-Backbone interact. energy: 2.408
local terms energy: -90.328252
where:
bonds (distance) C4'-P energy: -14.942
bonds (distance) P-C4' energy: -19.350
flat angles C4'-P-C4' energy: -19.198
flat angles P-C4'-P energy: -11.846
tors. eta vs tors. theta energy: -24.992
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 326
Temperature: 1.092857
Total energy: -321.878691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.878691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.911444 (E_RNA)
where:
Base-Base interactions energy: -226.346
where: short stacking energy: -91.334
Base-Backbone interact. energy: -0.605
local terms energy: -94.960211
where:
bonds (distance) C4'-P energy: -17.293
bonds (distance) P-C4' energy: -16.375
flat angles C4'-P-C4' energy: -20.616
flat angles P-C4'-P energy: -14.699
tors. eta vs tors. theta energy: -25.977
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: 8
=====================================
Write number: 326
Temperature: 1.157143
Total energy: -315.030438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.030438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.044336 (E_RNA)
where:
Base-Base interactions energy: -225.561
where: short stacking energy: -83.548
Base-Backbone interact. energy: -0.411
local terms energy: -89.073089
where:
bonds (distance) C4'-P energy: -17.782
bonds (distance) P-C4' energy: -16.047
flat angles C4'-P-C4' energy: -21.702
flat angles P-C4'-P energy: -13.367
tors. eta vs tors. theta energy: -20.174
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 326
Temperature: 1.221429
Total energy: -296.038876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.038876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.038876 (E_RNA)
where:
Base-Base interactions energy: -211.585
where: short stacking energy: -79.964
Base-Backbone interact. energy: -0.466
local terms energy: -83.988498
where:
bonds (distance) C4'-P energy: -14.744
bonds (distance) P-C4' energy: -12.943
flat angles C4'-P-C4' energy: -19.800
flat angles P-C4'-P energy: -16.105
tors. eta vs tors. theta energy: -20.396
Dist. restrs. and SS energy: -0.000 (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: 326
Temperature: 1.285714
Total energy: -295.562036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.562036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.904847 (E_RNA)
where:
Base-Base interactions energy: -209.960
where: short stacking energy: -80.746
Base-Backbone interact. energy: -0.486
local terms energy: -85.459514
where:
bonds (distance) C4'-P energy: -19.613
bonds (distance) P-C4' energy: -10.786
flat angles C4'-P-C4' energy: -18.435
flat angles P-C4'-P energy: -15.520
tors. eta vs tors. theta energy: -21.106
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -291.292974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.292974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.740147 (E_RNA)
where:
Base-Base interactions energy: -195.771
where: short stacking energy: -75.593
Base-Backbone interact. energy: 0.295
local terms energy: -96.264319
where:
bonds (distance) C4'-P energy: -22.251
bonds (distance) P-C4' energy: -20.324
flat angles C4'-P-C4' energy: -20.196
flat angles P-C4'-P energy: -12.401
tors. eta vs tors. theta energy: -21.092
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -353.646476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.646476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.747277 (E_RNA)
where:
Base-Base interactions energy: -248.632
where: short stacking energy: -91.699
Base-Backbone interact. energy: -1.306
local terms energy: -103.809862
where:
bonds (distance) C4'-P energy: -16.271
bonds (distance) P-C4' energy: -22.697
flat angles C4'-P-C4' energy: -24.518
flat angles P-C4'-P energy: -14.122
tors. eta vs tors. theta energy: -26.202
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: 327
Temperature: 0.964286
Total energy: -344.041975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.041975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.093077 (E_RNA)
where:
Base-Base interactions energy: -257.682
where: short stacking energy: -88.845
Base-Backbone interact. energy: 0.527
local terms energy: -86.938189
where:
bonds (distance) C4'-P energy: -17.055
bonds (distance) P-C4' energy: -16.734
flat angles C4'-P-C4' energy: -17.291
flat angles P-C4'-P energy: -15.200
tors. eta vs tors. theta energy: -20.659
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: 5
=====================================
Write number: 327
Temperature: 1.028571
Total energy: -336.486598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.486598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.486988 (E_RNA)
where:
Base-Base interactions energy: -246.522
where: short stacking energy: -95.388
Base-Backbone interact. energy: -1.119
local terms energy: -88.846269
where:
bonds (distance) C4'-P energy: -15.826
bonds (distance) P-C4' energy: -17.040
flat angles C4'-P-C4' energy: -18.869
flat angles P-C4'-P energy: -14.468
tors. eta vs tors. theta energy: -22.644
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: 4, replica: 2
=====================================
Write number: 327
Temperature: 1.092857
Total energy: -333.126585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.126585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.346530 (E_RNA)
where:
Base-Base interactions energy: -238.532
where: short stacking energy: -101.254
Base-Backbone interact. energy: -0.573
local terms energy: -94.241335
where:
bonds (distance) C4'-P energy: -21.178
bonds (distance) P-C4' energy: -17.973
flat angles C4'-P-C4' energy: -19.502
flat angles P-C4'-P energy: -11.550
tors. eta vs tors. theta energy: -24.038
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: 8
=====================================
Write number: 327
Temperature: 1.157143
Total energy: -318.948916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.948916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.005843 (E_RNA)
where:
Base-Base interactions energy: -223.279
where: short stacking energy: -94.125
Base-Backbone interact. energy: -1.142
local terms energy: -94.584825
where:
bonds (distance) C4'-P energy: -20.163
bonds (distance) P-C4' energy: -20.685
flat angles C4'-P-C4' energy: -16.614
flat angles P-C4'-P energy: -14.386
tors. eta vs tors. theta energy: -22.736
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: 327
Temperature: 1.221429
Total energy: -287.692401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.692401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.938531 (E_RNA)
where:
Base-Base interactions energy: -198.271
where: short stacking energy: -73.499
Base-Backbone interact. energy: -0.512
local terms energy: -89.155342
where:
bonds (distance) C4'-P energy: -14.996
bonds (distance) P-C4' energy: -19.158
flat angles C4'-P-C4' energy: -20.350
flat angles P-C4'-P energy: -14.544
tors. eta vs tors. theta energy: -20.108
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: 327
Temperature: 1.285714
Total energy: -298.132862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.132862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.132862 (E_RNA)
where:
Base-Base interactions energy: -216.010
where: short stacking energy: -77.555
Base-Backbone interact. energy: -0.560
local terms energy: -81.562420
where:
bonds (distance) C4'-P energy: -15.800
bonds (distance) P-C4' energy: -16.554
flat angles C4'-P-C4' energy: -17.209
flat angles P-C4'-P energy: -8.012
tors. eta vs tors. theta energy: -23.987
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -290.370666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.370666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.436862 (E_RNA)
where:
Base-Base interactions energy: -212.287
where: short stacking energy: -81.351
Base-Backbone interact. energy: -0.108
local terms energy: -78.041119
where:
bonds (distance) C4'-P energy: -18.275
bonds (distance) P-C4' energy: -16.701
flat angles C4'-P-C4' energy: -12.811
flat angles P-C4'-P energy: -9.127
tors. eta vs tors. theta energy: -21.127
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -355.236017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.236017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.304043 (E_RNA)
where:
Base-Base interactions energy: -260.918
where: short stacking energy: -102.137
Base-Backbone interact. energy: -0.365
local terms energy: -94.020740
where:
bonds (distance) C4'-P energy: -20.867
bonds (distance) P-C4' energy: -14.681
flat angles C4'-P-C4' energy: -18.495
flat angles P-C4'-P energy: -15.450
tors. eta vs tors. theta energy: -24.527
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 328
Temperature: 0.964286
Total energy: -349.954677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.954677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.131924 (E_RNA)
where:
Base-Base interactions energy: -249.346
where: short stacking energy: -95.839
Base-Backbone interact. energy: -0.408
local terms energy: -100.377441
where:
bonds (distance) C4'-P energy: -23.338
bonds (distance) P-C4' energy: -16.893
flat angles C4'-P-C4' energy: -22.502
flat angles P-C4'-P energy: -15.502
tors. eta vs tors. theta energy: -22.143
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 328
Temperature: 1.028571
Total energy: -334.107256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.107256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.274043 (E_RNA)
where:
Base-Base interactions energy: -239.783
where: short stacking energy: -97.298
Base-Backbone interact. energy: -0.306
local terms energy: -94.184687
where:
bonds (distance) C4'-P energy: -14.788
bonds (distance) P-C4' energy: -18.228
flat angles C4'-P-C4' energy: -22.112
flat angles P-C4'-P energy: -13.905
tors. eta vs tors. theta energy: -25.153
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: 5
=====================================
Write number: 328
Temperature: 1.092857
Total energy: -332.025272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.025272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.036177 (E_RNA)
where:
Base-Base interactions energy: -237.404
where: short stacking energy: -99.859
Base-Backbone interact. energy: -0.407
local terms energy: -94.225061
where:
bonds (distance) C4'-P energy: -21.509
bonds (distance) P-C4' energy: -21.528
flat angles C4'-P-C4' energy: -14.547
flat angles P-C4'-P energy: -13.413
tors. eta vs tors. theta energy: -23.227
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: 328
Temperature: 1.157143
Total energy: -311.090226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.090226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.247029 (E_RNA)
where:
Base-Base interactions energy: -221.878
where: short stacking energy: -98.531
Base-Backbone interact. energy: -0.214
local terms energy: -89.155698
where:
bonds (distance) C4'-P energy: -15.575
bonds (distance) P-C4' energy: -16.980
flat angles C4'-P-C4' energy: -20.531
flat angles P-C4'-P energy: -10.717
tors. eta vs tors. theta energy: -25.353
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: 7
=====================================
Write number: 328
Temperature: 1.221429
Total energy: -290.903108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.903108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.964549 (E_RNA)
where:
Base-Base interactions energy: -210.840
where: short stacking energy: -83.122
Base-Backbone interact. energy: 0.439
local terms energy: -80.564443
where:
bonds (distance) C4'-P energy: -17.148
bonds (distance) P-C4' energy: -14.467
flat angles C4'-P-C4' energy: -17.923
flat angles P-C4'-P energy: -12.072
tors. eta vs tors. theta energy: -18.954
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: 6
=====================================
Write number: 328
Temperature: 1.285714
Total energy: -298.312067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.312067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.545085 (E_RNA)
where:
Base-Base interactions energy: -214.217
where: short stacking energy: -90.462
Base-Backbone interact. energy: -0.142
local terms energy: -84.186069
where:
bonds (distance) C4'-P energy: -13.299
bonds (distance) P-C4' energy: -18.008
flat angles C4'-P-C4' energy: -21.773
flat angles P-C4'-P energy: -10.609
tors. eta vs tors. theta energy: -20.497
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: 328
Temperature: 1.350000
Total energy: -274.391518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.391518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.487152 (E_RNA)
where:
Base-Base interactions energy: -200.114
where: short stacking energy: -80.220
Base-Backbone interact. energy: 0.649
local terms energy: -75.022549
where:
bonds (distance) C4'-P energy: -11.096
bonds (distance) P-C4' energy: -16.576
flat angles C4'-P-C4' energy: -19.089
flat angles P-C4'-P energy: -9.206
tors. eta vs tors. theta energy: -19.056
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -342.862932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.862932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.916024 (E_RNA)
where:
Base-Base interactions energy: -246.513
where: short stacking energy: -88.564
Base-Backbone interact. energy: 0.061
local terms energy: -96.464431
where:
bonds (distance) C4'-P energy: -16.686
bonds (distance) P-C4' energy: -18.847
flat angles C4'-P-C4' energy: -23.051
flat angles P-C4'-P energy: -11.287
tors. eta vs tors. theta energy: -26.593
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: 3
=====================================
Write number: 329
Temperature: 0.964286
Total energy: -347.454677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.454677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.154434 (E_RNA)
where:
Base-Base interactions energy: -241.938
where: short stacking energy: -97.051
Base-Backbone interact. energy: 0.392
local terms energy: -106.608905
where:
bonds (distance) C4'-P energy: -22.295
bonds (distance) P-C4' energy: -22.186
flat angles C4'-P-C4' energy: -20.137
flat angles P-C4'-P energy: -16.532
tors. eta vs tors. theta energy: -25.459
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 329
Temperature: 1.028571
Total energy: -332.655486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.655486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.832818 (E_RNA)
where:
Base-Base interactions energy: -236.863
where: short stacking energy: -99.252
Base-Backbone interact. energy: -0.865
local terms energy: -95.104682
where:
bonds (distance) C4'-P energy: -18.395
bonds (distance) P-C4' energy: -15.547
flat angles C4'-P-C4' energy: -21.485
flat angles P-C4'-P energy: -13.699
tors. eta vs tors. theta energy: -25.979
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 329
Temperature: 1.092857
Total energy: -321.074394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.074394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.125937 (E_RNA)
where:
Base-Base interactions energy: -234.997
where: short stacking energy: -93.265
Base-Backbone interact. energy: -0.542
local terms energy: -85.586862
where:
bonds (distance) C4'-P energy: -11.648
bonds (distance) P-C4' energy: -18.476
flat angles C4'-P-C4' energy: -17.875
flat angles P-C4'-P energy: -13.678
tors. eta vs tors. theta energy: -23.910
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 329
Temperature: 1.157143
Total energy: -311.792894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.792894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.956981 (E_RNA)
where:
Base-Base interactions energy: -232.169
where: short stacking energy: -95.670
Base-Backbone interact. energy: 2.054
local terms energy: -81.841501
where:
bonds (distance) C4'-P energy: -14.491
bonds (distance) P-C4' energy: -13.539
flat angles C4'-P-C4' energy: -17.732
flat angles P-C4'-P energy: -15.010
tors. eta vs tors. theta energy: -21.069
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 329
Temperature: 1.221429
Total energy: -306.692079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.692079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.784828 (E_RNA)
where:
Base-Base interactions energy: -223.409
where: short stacking energy: -88.826
Base-Backbone interact. energy: -1.048
local terms energy: -82.328167
where:
bonds (distance) C4'-P energy: -15.476
bonds (distance) P-C4' energy: -14.250
flat angles C4'-P-C4' energy: -18.047
flat angles P-C4'-P energy: -15.374
tors. eta vs tors. theta energy: -19.181
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: 329
Temperature: 1.285714
Total energy: -297.487627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.487627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.715605 (E_RNA)
where:
Base-Base interactions energy: -211.613
where: short stacking energy: -87.402
Base-Backbone interact. energy: -0.426
local terms energy: -85.676788
where:
bonds (distance) C4'-P energy: -12.579
bonds (distance) P-C4' energy: -14.965
flat angles C4'-P-C4' energy: -17.015
flat angles P-C4'-P energy: -14.197
tors. eta vs tors. theta energy: -26.921
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -294.157369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.157369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.458008 (E_RNA)
where:
Base-Base interactions energy: -209.691
where: short stacking energy: -85.378
Base-Backbone interact. energy: -0.306
local terms energy: -84.461141
where:
bonds (distance) C4'-P energy: -17.478
bonds (distance) P-C4' energy: -13.161
flat angles C4'-P-C4' energy: -22.311
flat angles P-C4'-P energy: -8.460
tors. eta vs tors. theta energy: -23.051
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: 3
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -354.021653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.021653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.074548 (E_RNA)
where:
Base-Base interactions energy: -259.304
where: short stacking energy: -105.257
Base-Backbone interact. energy: -0.622
local terms energy: -94.148529
where:
bonds (distance) C4'-P energy: -20.598
bonds (distance) P-C4' energy: -18.183
flat angles C4'-P-C4' energy: -19.793
flat angles P-C4'-P energy: -10.503
tors. eta vs tors. theta energy: -25.071
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 330
Temperature: 0.964286
Total energy: -341.880976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.880976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.967411 (E_RNA)
where:
Base-Base interactions energy: -248.018
where: short stacking energy: -103.610
Base-Backbone interact. energy: 0.430
local terms energy: -94.379232
where:
bonds (distance) C4'-P energy: -18.168
bonds (distance) P-C4' energy: -16.322
flat angles C4'-P-C4' energy: -21.163
flat angles P-C4'-P energy: -13.000
tors. eta vs tors. theta energy: -25.726
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 330
Temperature: 1.028571
Total energy: -325.491237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.491237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.619298 (E_RNA)
where:
Base-Base interactions energy: -233.360
where: short stacking energy: -93.388
Base-Backbone interact. energy: 0.359
local terms energy: -92.618293
where:
bonds (distance) C4'-P energy: -19.100
bonds (distance) P-C4' energy: -20.043
flat angles C4'-P-C4' energy: -17.857
flat angles P-C4'-P energy: -11.878
tors. eta vs tors. theta energy: -23.741
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: 330
Temperature: 1.092857
Total energy: -326.917619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.917619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.061904 (E_RNA)
where:
Base-Base interactions energy: -229.462
where: short stacking energy: -94.913
Base-Backbone interact. energy: -0.367
local terms energy: -97.233297
where:
bonds (distance) C4'-P energy: -17.465
bonds (distance) P-C4' energy: -22.359
flat angles C4'-P-C4' energy: -17.113
flat angles P-C4'-P energy: -13.529
tors. eta vs tors. theta energy: -26.767
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: 8
=====================================
Write number: 330
Temperature: 1.157143
Total energy: -315.579866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.579866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.652613 (E_RNA)
where:
Base-Base interactions energy: -231.267
where: short stacking energy: -91.523
Base-Backbone interact. energy: 0.496
local terms energy: -84.881464
where:
bonds (distance) C4'-P energy: -14.855
bonds (distance) P-C4' energy: -21.333
flat angles C4'-P-C4' energy: -18.811
flat angles P-C4'-P energy: -11.095
tors. eta vs tors. theta energy: -18.788
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 330
Temperature: 1.221429
Total energy: -310.362275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.362275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.495702 (E_RNA)
where:
Base-Base interactions energy: -216.701
where: short stacking energy: -88.022
Base-Backbone interact. energy: -0.575
local terms energy: -93.219540
where:
bonds (distance) C4'-P energy: -16.268
bonds (distance) P-C4' energy: -17.858
flat angles C4'-P-C4' energy: -21.756
flat angles P-C4'-P energy: -12.911
tors. eta vs tors. theta energy: -24.427
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: 330
Temperature: 1.285714
Total energy: -292.289598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.289598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.734055 (E_RNA)
where:
Base-Base interactions energy: -213.514
where: short stacking energy: -84.150
Base-Backbone interact. energy: -0.447
local terms energy: -78.773433
where:
bonds (distance) C4'-P energy: -13.266
bonds (distance) P-C4' energy: -15.798
flat angles C4'-P-C4' energy: -18.010
flat angles P-C4'-P energy: -10.000
tors. eta vs tors. theta energy: -21.699
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -287.293400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.293400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.418586 (E_RNA)
where:
Base-Base interactions energy: -214.470
where: short stacking energy: -79.764
Base-Backbone interact. energy: -0.545
local terms energy: -72.403915
where:
bonds (distance) C4'-P energy: -4.787
bonds (distance) P-C4' energy: -12.249
flat angles C4'-P-C4' energy: -19.129
flat angles P-C4'-P energy: -12.521
tors. eta vs tors. theta energy: -23.718
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -358.831076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.831076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.867689 (E_RNA)
where:
Base-Base interactions energy: -253.459
where: short stacking energy: -99.573
Base-Backbone interact. energy: 1.029
local terms energy: -106.437138
where:
bonds (distance) C4'-P energy: -20.614
bonds (distance) P-C4' energy: -17.145
flat angles C4'-P-C4' energy: -21.525
flat angles P-C4'-P energy: -19.752
tors. eta vs tors. theta energy: -27.402
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: 331
Temperature: 0.964286
Total energy: -348.080310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.080310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.129429 (E_RNA)
where:
Base-Base interactions energy: -251.474
where: short stacking energy: -110.301
Base-Backbone interact. energy: 1.702
local terms energy: -98.357721
where:
bonds (distance) C4'-P energy: -18.482
bonds (distance) P-C4' energy: -17.448
flat angles C4'-P-C4' energy: -21.726
flat angles P-C4'-P energy: -12.544
tors. eta vs tors. theta energy: -28.158
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 331
Temperature: 1.028571
Total energy: -325.349806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.349806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.359390 (E_RNA)
where:
Base-Base interactions energy: -234.756
where: short stacking energy: -87.717
Base-Backbone interact. energy: -1.109
local terms energy: -89.494614
where:
bonds (distance) C4'-P energy: -14.703
bonds (distance) P-C4' energy: -19.537
flat angles C4'-P-C4' energy: -20.899
flat angles P-C4'-P energy: -10.780
tors. eta vs tors. theta energy: -23.576
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 331
Temperature: 1.092857
Total energy: -319.559422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.559422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.807769 (E_RNA)
where:
Base-Base interactions energy: -218.270
where: short stacking energy: -82.949
Base-Backbone interact. energy: -0.183
local terms energy: -101.354797
where:
bonds (distance) C4'-P energy: -21.116
bonds (distance) P-C4' energy: -19.086
flat angles C4'-P-C4' energy: -18.895
flat angles P-C4'-P energy: -18.167
tors. eta vs tors. theta energy: -24.091
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: 8
=====================================
Write number: 331
Temperature: 1.157143
Total energy: -309.853124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.853124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.963690 (E_RNA)
where:
Base-Base interactions energy: -222.824
where: short stacking energy: -90.269
Base-Backbone interact. energy: -1.307
local terms energy: -85.832247
where:
bonds (distance) C4'-P energy: -15.223
bonds (distance) P-C4' energy: -19.844
flat angles C4'-P-C4' energy: -17.212
flat angles P-C4'-P energy: -11.185
tors. eta vs tors. theta energy: -22.367
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: 7
=====================================
Write number: 331
Temperature: 1.221429
Total energy: -311.319451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.319451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.667396 (E_RNA)
where:
Base-Base interactions energy: -228.024
where: short stacking energy: -93.888
Base-Backbone interact. energy: 1.379
local terms energy: -85.022339
where:
bonds (distance) C4'-P energy: -14.669
bonds (distance) P-C4' energy: -16.144
flat angles C4'-P-C4' energy: -17.199
flat angles P-C4'-P energy: -13.596
tors. eta vs tors. theta energy: -23.416
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 331
Temperature: 1.285714
Total energy: -290.103646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.103646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.375144 (E_RNA)
where:
Base-Base interactions energy: -205.980
where: short stacking energy: -87.922
Base-Backbone interact. energy: -0.100
local terms energy: -84.295249
where:
bonds (distance) C4'-P energy: -17.282
bonds (distance) P-C4' energy: -15.368
flat angles C4'-P-C4' energy: -21.583
flat angles P-C4'-P energy: -10.298
tors. eta vs tors. theta energy: -19.765
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -282.053640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.053640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.147388 (E_RNA)
where:
Base-Base interactions energy: -198.415
where: short stacking energy: -75.818
Base-Backbone interact. energy: 3.704
local terms energy: -87.436648
where:
bonds (distance) C4'-P energy: -20.494
bonds (distance) P-C4' energy: -12.494
flat angles C4'-P-C4' energy: -22.081
flat angles P-C4'-P energy: -14.496
tors. eta vs tors. theta energy: -17.871
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: 3
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -358.211274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.211274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.445331 (E_RNA)
where:
Base-Base interactions energy: -257.195
where: short stacking energy: -102.168
Base-Backbone interact. energy: -0.547
local terms energy: -100.703337
where:
bonds (distance) C4'-P energy: -19.123
bonds (distance) P-C4' energy: -19.548
flat angles C4'-P-C4' energy: -21.308
flat angles P-C4'-P energy: -16.862
tors. eta vs tors. theta energy: -23.863
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: 332
Temperature: 0.964286
Total energy: -332.362673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.362673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.456058 (E_RNA)
where:
Base-Base interactions energy: -234.074
where: short stacking energy: -100.419
Base-Backbone interact. energy: -0.253
local terms energy: -98.129081
where:
bonds (distance) C4'-P energy: -20.813
bonds (distance) P-C4' energy: -17.994
flat angles C4'-P-C4' energy: -18.203
flat angles P-C4'-P energy: -16.015
tors. eta vs tors. theta energy: -25.103
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: 5
=====================================
Write number: 332
Temperature: 1.028571
Total energy: -333.994856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.994856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.075152 (E_RNA)
where:
Base-Base interactions energy: -235.601
where: short stacking energy: -105.481
Base-Backbone interact. energy: -0.362
local terms energy: -98.111805
where:
bonds (distance) C4'-P energy: -20.489
bonds (distance) P-C4' energy: -13.907
flat angles C4'-P-C4' energy: -20.401
flat angles P-C4'-P energy: -16.742
tors. eta vs tors. theta energy: -26.572
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: 332
Temperature: 1.092857
Total energy: -323.319545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.319545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.577052 (E_RNA)
where:
Base-Base interactions energy: -225.622
where: short stacking energy: -92.563
Base-Backbone interact. energy: -1.965
local terms energy: -95.990132
where:
bonds (distance) C4'-P energy: -18.349
bonds (distance) P-C4' energy: -16.099
flat angles C4'-P-C4' energy: -22.025
flat angles P-C4'-P energy: -13.011
tors. eta vs tors. theta energy: -26.507
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 332
Temperature: 1.157143
Total energy: -307.337687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.337687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.337687 (E_RNA)
where:
Base-Base interactions energy: -220.077
where: short stacking energy: -90.300
Base-Backbone interact. energy: 2.339
local terms energy: -89.598962
where:
bonds (distance) C4'-P energy: -17.029
bonds (distance) P-C4' energy: -16.638
flat angles C4'-P-C4' energy: -16.906
flat angles P-C4'-P energy: -15.984
tors. eta vs tors. theta energy: -23.041
Dist. restrs. and SS energy: 0.000 (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: 332
Temperature: 1.221429
Total energy: -307.672270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.672270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.885634 (E_RNA)
where:
Base-Base interactions energy: -225.594
where: short stacking energy: -82.944
Base-Backbone interact. energy: -0.462
local terms energy: -81.829177
where:
bonds (distance) C4'-P energy: -12.568
bonds (distance) P-C4' energy: -20.537
flat angles C4'-P-C4' energy: -16.272
flat angles P-C4'-P energy: -11.361
tors. eta vs tors. theta energy: -21.091
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: 7, replica: 4
=====================================
Write number: 332
Temperature: 1.285714
Total energy: -298.998669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.998669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.095194 (E_RNA)
where:
Base-Base interactions energy: -208.071
where: short stacking energy: -78.945
Base-Backbone interact. energy: -1.005
local terms energy: -90.020033
where:
bonds (distance) C4'-P energy: -15.878
bonds (distance) P-C4' energy: -15.553
flat angles C4'-P-C4' energy: -21.822
flat angles P-C4'-P energy: -12.456
tors. eta vs tors. theta energy: -24.311
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -270.530656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.530656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.982011 (E_RNA)
where:
Base-Base interactions energy: -188.793
where: short stacking energy: -76.824
Base-Backbone interact. energy: -0.567
local terms energy: -81.622013
where:
bonds (distance) C4'-P energy: -16.193
bonds (distance) P-C4' energy: -19.837
flat angles C4'-P-C4' energy: -14.957
flat angles P-C4'-P energy: -11.217
tors. eta vs tors. theta energy: -19.417
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: 1, replica: 3
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -351.152333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.152333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.316649 (E_RNA)
where:
Base-Base interactions energy: -250.746
where: short stacking energy: -100.950
Base-Backbone interact. energy: -0.115
local terms energy: -100.455912
where:
bonds (distance) C4'-P energy: -19.690
bonds (distance) P-C4' energy: -18.085
flat angles C4'-P-C4' energy: -22.934
flat angles P-C4'-P energy: -17.335
tors. eta vs tors. theta energy: -22.412
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: 1
=====================================
Write number: 333
Temperature: 0.964286
Total energy: -338.235848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.235848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.235848 (E_RNA)
where:
Base-Base interactions energy: -248.577
where: short stacking energy: -99.269
Base-Backbone interact. energy: 0.648
local terms energy: -90.307204
where:
bonds (distance) C4'-P energy: -16.341
bonds (distance) P-C4' energy: -12.830
flat angles C4'-P-C4' energy: -17.825
flat angles P-C4'-P energy: -17.640
tors. eta vs tors. theta energy: -25.671
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: 3, replica: 5
=====================================
Write number: 333
Temperature: 1.028571
Total energy: -327.621426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.621426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.630614 (E_RNA)
where:
Base-Base interactions energy: -232.832
where: short stacking energy: -92.172
Base-Backbone interact. energy: -0.834
local terms energy: -93.964397
where:
bonds (distance) C4'-P energy: -18.051
bonds (distance) P-C4' energy: -20.465
flat angles C4'-P-C4' energy: -20.820
flat angles P-C4'-P energy: -15.266
tors. eta vs tors. theta energy: -19.362
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: 333
Temperature: 1.092857
Total energy: -322.386550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.386550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.600990 (E_RNA)
where:
Base-Base interactions energy: -230.457
where: short stacking energy: -90.216
Base-Backbone interact. energy: -0.681
local terms energy: -91.462577
where:
bonds (distance) C4'-P energy: -18.567
bonds (distance) P-C4' energy: -15.413
flat angles C4'-P-C4' energy: -14.951
flat angles P-C4'-P energy: -16.129
tors. eta vs tors. theta energy: -26.403
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: 7
=====================================
Write number: 333
Temperature: 1.157143
Total energy: -318.322211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.322211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.367207 (E_RNA)
where:
Base-Base interactions energy: -241.193
where: short stacking energy: -98.681
Base-Backbone interact. energy: -1.111
local terms energy: -76.063033
where:
bonds (distance) C4'-P energy: -13.795
bonds (distance) P-C4' energy: -13.136
flat angles C4'-P-C4' energy: -14.111
flat angles P-C4'-P energy: -11.291
tors. eta vs tors. theta energy: -23.730
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: 4
=====================================
Write number: 333
Temperature: 1.221429
Total energy: -299.121330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.121330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.340921 (E_RNA)
where:
Base-Base interactions energy: -213.262
where: short stacking energy: -77.165
Base-Backbone interact. energy: 0.404
local terms energy: -86.483276
where:
bonds (distance) C4'-P energy: -22.125
bonds (distance) P-C4' energy: -15.444
flat angles C4'-P-C4' energy: -16.224
flat angles P-C4'-P energy: -11.566
tors. eta vs tors. theta energy: -21.124
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: 8
=====================================
Write number: 333
Temperature: 1.285714
Total energy: -280.396790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.396790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.915407 (E_RNA)
where:
Base-Base interactions energy: -193.246
where: short stacking energy: -69.708
Base-Backbone interact. energy: -0.144
local terms energy: -87.525315
where:
bonds (distance) C4'-P energy: -12.780
bonds (distance) P-C4' energy: -23.755
flat angles C4'-P-C4' energy: -19.641
flat angles P-C4'-P energy: -11.554
tors. eta vs tors. theta energy: -19.795
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -284.349239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.349239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.401240 (E_RNA)
where:
Base-Base interactions energy: -213.908
where: short stacking energy: -74.054
Base-Backbone interact. energy: -0.277
local terms energy: -70.216789
where:
bonds (distance) C4'-P energy: -14.762
bonds (distance) P-C4' energy: -14.379
flat angles C4'-P-C4' energy: -15.893
flat angles P-C4'-P energy: -8.478
tors. eta vs tors. theta energy: -16.705
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -345.907612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.907612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.921810 (E_RNA)
where:
Base-Base interactions energy: -245.743
where: short stacking energy: -89.851
Base-Backbone interact. energy: -0.305
local terms energy: -99.873655
where:
bonds (distance) C4'-P energy: -16.391
bonds (distance) P-C4' energy: -20.608
flat angles C4'-P-C4' energy: -21.083
flat angles P-C4'-P energy: -17.004
tors. eta vs tors. theta energy: -24.788
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: 334
Temperature: 0.964286
Total energy: -345.401651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.401651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.433861 (E_RNA)
where:
Base-Base interactions energy: -248.864
where: short stacking energy: -97.175
Base-Backbone interact. energy: 2.301
local terms energy: -98.870890
where:
bonds (distance) C4'-P energy: -16.570
bonds (distance) P-C4' energy: -20.090
flat angles C4'-P-C4' energy: -19.673
flat angles P-C4'-P energy: -15.015
tors. eta vs tors. theta energy: -27.522
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: 334
Temperature: 1.028571
Total energy: -336.164776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.164776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.210388 (E_RNA)
where:
Base-Base interactions energy: -238.509
where: short stacking energy: -92.066
Base-Backbone interact. energy: 0.824
local terms energy: -98.524836
where:
bonds (distance) C4'-P energy: -19.952
bonds (distance) P-C4' energy: -16.398
flat angles C4'-P-C4' energy: -21.401
flat angles P-C4'-P energy: -15.015
tors. eta vs tors. theta energy: -25.759
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: 334
Temperature: 1.092857
Total energy: -317.602289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.602289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.665028 (E_RNA)
where:
Base-Base interactions energy: -221.478
where: short stacking energy: -83.099
Base-Backbone interact. energy: 1.480
local terms energy: -97.666788
where:
bonds (distance) C4'-P energy: -20.494
bonds (distance) P-C4' energy: -17.497
flat angles C4'-P-C4' energy: -23.379
flat angles P-C4'-P energy: -14.361
tors. eta vs tors. theta energy: -21.936
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 334
Temperature: 1.157143
Total energy: -317.014905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.014905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.014905 (E_RNA)
where:
Base-Base interactions energy: -228.725
where: short stacking energy: -101.136
Base-Backbone interact. energy: -0.445
local terms energy: -87.844548
where:
bonds (distance) C4'-P energy: -17.517
bonds (distance) P-C4' energy: -17.603
flat angles C4'-P-C4' energy: -17.030
flat angles P-C4'-P energy: -8.776
tors. eta vs tors. theta energy: -26.919
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 334
Temperature: 1.221429
Total energy: -305.287290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.287290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.474534 (E_RNA)
where:
Base-Base interactions energy: -223.372
where: short stacking energy: -82.478
Base-Backbone interact. energy: -0.241
local terms energy: -81.861308
where:
bonds (distance) C4'-P energy: -12.589
bonds (distance) P-C4' energy: -15.146
flat angles C4'-P-C4' energy: -22.665
flat angles P-C4'-P energy: -12.330
tors. eta vs tors. theta energy: -19.131
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: 6
=====================================
Write number: 334
Temperature: 1.285714
Total energy: -291.589732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.589732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.653633 (E_RNA)
where:
Base-Base interactions energy: -214.231
where: short stacking energy: -79.688
Base-Backbone interact. energy: -0.437
local terms energy: -76.985272
where:
bonds (distance) C4'-P energy: -12.993
bonds (distance) P-C4' energy: -15.300
flat angles C4'-P-C4' energy: -17.149
flat angles P-C4'-P energy: -15.199
tors. eta vs tors. theta energy: -16.345
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: 8
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -285.202425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.202425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.472519 (E_RNA)
where:
Base-Base interactions energy: -203.620
where: short stacking energy: -79.768
Base-Backbone interact. energy: -0.442
local terms energy: -81.410868
where:
bonds (distance) C4'-P energy: -15.895
bonds (distance) P-C4' energy: -13.031
flat angles C4'-P-C4' energy: -20.707
flat angles P-C4'-P energy: -14.381
tors. eta vs tors. theta energy: -17.397
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: 1
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -352.172952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.172952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.213181 (E_RNA)
where:
Base-Base interactions energy: -255.139
where: short stacking energy: -98.600
Base-Backbone interact. energy: 0.106
local terms energy: -97.180437
where:
bonds (distance) C4'-P energy: -21.554
bonds (distance) P-C4' energy: -17.277
flat angles C4'-P-C4' energy: -18.145
flat angles P-C4'-P energy: -17.189
tors. eta vs tors. theta energy: -23.016
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: 2
=====================================
Write number: 335
Temperature: 0.964286
Total energy: -336.927977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.927977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.935810 (E_RNA)
where:
Base-Base interactions energy: -245.326
where: short stacking energy: -88.457
Base-Backbone interact. energy: -1.805
local terms energy: -89.805166
where:
bonds (distance) C4'-P energy: -21.281
bonds (distance) P-C4' energy: -15.961
flat angles C4'-P-C4' energy: -18.370
flat angles P-C4'-P energy: -13.285
tors. eta vs tors. theta energy: -20.909
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: 3
=====================================
Write number: 335
Temperature: 1.028571
Total energy: -341.583590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.583590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.769342 (E_RNA)
where:
Base-Base interactions energy: -247.043
where: short stacking energy: -94.795
Base-Backbone interact. energy: 0.006
local terms energy: -94.732633
where:
bonds (distance) C4'-P energy: -16.692
bonds (distance) P-C4' energy: -18.036
flat angles C4'-P-C4' energy: -20.932
flat angles P-C4'-P energy: -12.745
tors. eta vs tors. theta energy: -26.328
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: 335
Temperature: 1.092857
Total energy: -316.352192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.352192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.545401 (E_RNA)
where:
Base-Base interactions energy: -227.564
where: short stacking energy: -98.735
Base-Backbone interact. energy: 0.080
local terms energy: -89.061319
where:
bonds (distance) C4'-P energy: -20.065
bonds (distance) P-C4' energy: -15.149
flat angles C4'-P-C4' energy: -21.227
flat angles P-C4'-P energy: -11.804
tors. eta vs tors. theta energy: -20.816
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 335
Temperature: 1.157143
Total energy: -314.330846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.330846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.429296 (E_RNA)
where:
Base-Base interactions energy: -215.685
where: short stacking energy: -86.024
Base-Backbone interact. energy: -0.450
local terms energy: -98.294518
where:
bonds (distance) C4'-P energy: -21.629
bonds (distance) P-C4' energy: -21.406
flat angles C4'-P-C4' energy: -16.660
flat angles P-C4'-P energy: -13.214
tors. eta vs tors. theta energy: -25.385
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 335
Temperature: 1.221429
Total energy: -288.782601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.782601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.958776 (E_RNA)
where:
Base-Base interactions energy: -207.845
where: short stacking energy: -80.742
Base-Backbone interact. energy: -0.529
local terms energy: -80.585043
where:
bonds (distance) C4'-P energy: -13.254
bonds (distance) P-C4' energy: -18.327
flat angles C4'-P-C4' energy: -16.597
flat angles P-C4'-P energy: -11.351
tors. eta vs tors. theta energy: -21.056
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: 7
=====================================
Write number: 335
Temperature: 1.285714
Total energy: -293.653051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.653051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.677164 (E_RNA)
where:
Base-Base interactions energy: -207.211
where: short stacking energy: -71.231
Base-Backbone interact. energy: 1.035
local terms energy: -87.500386
where:
bonds (distance) C4'-P energy: -16.965
bonds (distance) P-C4' energy: -19.368
flat angles C4'-P-C4' energy: -17.259
flat angles P-C4'-P energy: -17.841
tors. eta vs tors. theta energy: -16.067
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: 8
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -293.809608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.809608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.339613 (E_RNA)
where:
Base-Base interactions energy: -210.176
where: short stacking energy: -84.888
Base-Backbone interact. energy: -1.071
local terms energy: -83.092138
where:
bonds (distance) C4'-P energy: -19.206
bonds (distance) P-C4' energy: -15.790
flat angles C4'-P-C4' energy: -13.710
flat angles P-C4'-P energy: -15.889
tors. eta vs tors. theta energy: -18.498
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -357.674852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.674852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.783567 (E_RNA)
where:
Base-Base interactions energy: -252.828
where: short stacking energy: -104.512
Base-Backbone interact. energy: -0.377
local terms energy: -104.578654
where:
bonds (distance) C4'-P energy: -18.648
bonds (distance) P-C4' energy: -20.616
flat angles C4'-P-C4' energy: -22.233
flat angles P-C4'-P energy: -15.890
tors. eta vs tors. theta energy: -27.193
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 336
Temperature: 0.964286
Total energy: -339.867220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.867220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.982971 (E_RNA)
where:
Base-Base interactions energy: -241.761
where: short stacking energy: -89.868
Base-Backbone interact. energy: -0.805
local terms energy: -97.416808
where:
bonds (distance) C4'-P energy: -22.564
bonds (distance) P-C4' energy: -16.841
flat angles C4'-P-C4' energy: -18.775
flat angles P-C4'-P energy: -15.944
tors. eta vs tors. theta energy: -23.293
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: 336
Temperature: 1.028571
Total energy: -341.007494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.007494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.104565 (E_RNA)
where:
Base-Base interactions energy: -240.920
where: short stacking energy: -93.676
Base-Backbone interact. energy: -0.313
local terms energy: -99.871097
where:
bonds (distance) C4'-P energy: -19.400
bonds (distance) P-C4' energy: -19.217
flat angles C4'-P-C4' energy: -20.988
flat angles P-C4'-P energy: -13.882
tors. eta vs tors. theta energy: -26.385
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 336
Temperature: 1.092857
Total energy: -316.894205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.894205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.114485 (E_RNA)
where:
Base-Base interactions energy: -231.175
where: short stacking energy: -86.701
Base-Backbone interact. energy: -0.192
local terms energy: -85.748237
where:
bonds (distance) C4'-P energy: -9.515
bonds (distance) P-C4' energy: -20.577
flat angles C4'-P-C4' energy: -17.720
flat angles P-C4'-P energy: -16.929
tors. eta vs tors. theta energy: -21.006
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 336
Temperature: 1.157143
Total energy: -316.484737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.484737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.567357 (E_RNA)
where:
Base-Base interactions energy: -230.552
where: short stacking energy: -90.180
Base-Backbone interact. energy: -0.319
local terms energy: -85.696715
where:
bonds (distance) C4'-P energy: -16.960
bonds (distance) P-C4' energy: -20.707
flat angles C4'-P-C4' energy: -17.039
flat angles P-C4'-P energy: -11.484
tors. eta vs tors. theta energy: -19.507
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: 4
=====================================
Write number: 336
Temperature: 1.221429
Total energy: -307.302129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.302129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.381964 (E_RNA)
where:
Base-Base interactions energy: -209.047
where: short stacking energy: -76.566
Base-Backbone interact. energy: -0.646
local terms energy: -97.688776
where:
bonds (distance) C4'-P energy: -20.556
bonds (distance) P-C4' energy: -21.627
flat angles C4'-P-C4' energy: -18.959
flat angles P-C4'-P energy: -14.789
tors. eta vs tors. theta energy: -21.758
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: 8
=====================================
Write number: 336
Temperature: 1.285714
Total energy: -282.503860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.503860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.604569 (E_RNA)
where:
Base-Base interactions energy: -206.880
where: short stacking energy: -77.285
Base-Backbone interact. energy: -0.974
local terms energy: -74.750122
where:
bonds (distance) C4'-P energy: -16.276
bonds (distance) P-C4' energy: -9.981
flat angles C4'-P-C4' energy: -19.660
flat angles P-C4'-P energy: -10.849
tors. eta vs tors. theta energy: -17.984
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: 336
Temperature: 1.350000
Total energy: -288.512918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.512918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.809341 (E_RNA)
where:
Base-Base interactions energy: -208.582
where: short stacking energy: -79.407
Base-Backbone interact. energy: -0.937
local terms energy: -79.290454
where:
bonds (distance) C4'-P energy: -6.877
bonds (distance) P-C4' energy: -17.744
flat angles C4'-P-C4' energy: -18.339
flat angles P-C4'-P energy: -12.263
tors. eta vs tors. theta energy: -24.068
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -358.238861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.238861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.282939 (E_RNA)
where:
Base-Base interactions energy: -259.993
where: short stacking energy: -101.959
Base-Backbone interact. energy: -0.356
local terms energy: -97.934046
where:
bonds (distance) C4'-P energy: -21.335
bonds (distance) P-C4' energy: -17.985
flat angles C4'-P-C4' energy: -18.601
flat angles P-C4'-P energy: -12.987
tors. eta vs tors. theta energy: -27.025
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 337
Temperature: 0.964286
Total energy: -347.702131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.702131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.060256 (E_RNA)
where:
Base-Base interactions energy: -251.243
where: short stacking energy: -93.611
Base-Backbone interact. energy: 0.375
local terms energy: -97.191803
where:
bonds (distance) C4'-P energy: -15.299
bonds (distance) P-C4' energy: -21.790
flat angles C4'-P-C4' energy: -21.840
flat angles P-C4'-P energy: -11.661
tors. eta vs tors. theta energy: -26.602
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: 3, replica: 2
=====================================
Write number: 337
Temperature: 1.028571
Total energy: -333.422408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.422408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.459422 (E_RNA)
where:
Base-Base interactions energy: -242.837
where: short stacking energy: -93.827
Base-Backbone interact. energy: -0.774
local terms energy: -89.848627
where:
bonds (distance) C4'-P energy: -20.163
bonds (distance) P-C4' energy: -20.563
flat angles C4'-P-C4' energy: -15.259
flat angles P-C4'-P energy: -12.994
tors. eta vs tors. theta energy: -20.869
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 337
Temperature: 1.092857
Total energy: -321.770649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.770649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.096207 (E_RNA)
where:
Base-Base interactions energy: -233.013
where: short stacking energy: -86.870
Base-Backbone interact. energy: 0.145
local terms energy: -89.228209
where:
bonds (distance) C4'-P energy: -19.028
bonds (distance) P-C4' energy: -21.263
flat angles C4'-P-C4' energy: -16.804
flat angles P-C4'-P energy: -11.724
tors. eta vs tors. theta energy: -20.409
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: 5
=====================================
Write number: 337
Temperature: 1.157143
Total energy: -316.898788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.898788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.100139 (E_RNA)
where:
Base-Base interactions energy: -222.796
where: short stacking energy: -86.629
Base-Backbone interact. energy: -0.782
local terms energy: -93.521580
where:
bonds (distance) C4'-P energy: -14.802
bonds (distance) P-C4' energy: -19.453
flat angles C4'-P-C4' energy: -22.344
flat angles P-C4'-P energy: -16.128
tors. eta vs tors. theta energy: -20.796
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: 8
=====================================
Write number: 337
Temperature: 1.221429
Total energy: -296.403631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.403631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.683967 (E_RNA)
where:
Base-Base interactions energy: -211.392
where: short stacking energy: -77.956
Base-Backbone interact. energy: -0.518
local terms energy: -84.774618
where:
bonds (distance) C4'-P energy: -17.694
bonds (distance) P-C4' energy: -19.501
flat angles C4'-P-C4' energy: -19.705
flat angles P-C4'-P energy: -9.035
tors. eta vs tors. theta energy: -18.839
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: 4
=====================================
Write number: 337
Temperature: 1.285714
Total energy: -297.973284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.973284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.977233 (E_RNA)
where:
Base-Base interactions energy: -215.090
where: short stacking energy: -75.505
Base-Backbone interact. energy: -0.160
local terms energy: -82.726906
where:
bonds (distance) C4'-P energy: -18.731
bonds (distance) P-C4' energy: -17.531
flat angles C4'-P-C4' energy: -18.215
flat angles P-C4'-P energy: -8.870
tors. eta vs tors. theta energy: -19.380
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -269.095597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.095597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.416145 (E_RNA)
where:
Base-Base interactions energy: -201.546
where: short stacking energy: -81.867
Base-Backbone interact. energy: -0.669
local terms energy: -67.201718
where:
bonds (distance) C4'-P energy: -17.170
bonds (distance) P-C4' energy: -10.065
flat angles C4'-P-C4' energy: -10.576
flat angles P-C4'-P energy: -9.445
tors. eta vs tors. theta energy: -19.946
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: 1
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -356.973306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.973306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.076659 (E_RNA)
where:
Base-Base interactions energy: -253.010
where: short stacking energy: -99.623
Base-Backbone interact. energy: -0.518
local terms energy: -103.548726
where:
bonds (distance) C4'-P energy: -17.484
bonds (distance) P-C4' energy: -23.278
flat angles C4'-P-C4' energy: -21.769
flat angles P-C4'-P energy: -15.880
tors. eta vs tors. theta energy: -25.138
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: 338
Temperature: 0.964286
Total energy: -351.681449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.681449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.726365 (E_RNA)
where:
Base-Base interactions energy: -247.555
where: short stacking energy: -97.083
Base-Backbone interact. energy: -0.413
local terms energy: -103.758296
where:
bonds (distance) C4'-P energy: -20.271
bonds (distance) P-C4' energy: -19.869
flat angles C4'-P-C4' energy: -21.075
flat angles P-C4'-P energy: -16.459
tors. eta vs tors. theta energy: -26.084
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 338
Temperature: 1.028571
Total energy: -322.953098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.953098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.080229 (E_RNA)
where:
Base-Base interactions energy: -235.435
where: short stacking energy: -92.715
Base-Backbone interact. energy: -0.308
local terms energy: -87.337422
where:
bonds (distance) C4'-P energy: -16.169
bonds (distance) P-C4' energy: -17.804
flat angles C4'-P-C4' energy: -23.363
flat angles P-C4'-P energy: -8.693
tors. eta vs tors. theta energy: -21.309
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 338
Temperature: 1.092857
Total energy: -321.979431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.979431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.041465 (E_RNA)
where:
Base-Base interactions energy: -229.770
where: short stacking energy: -82.768
Base-Backbone interact. energy: -0.455
local terms energy: -91.816451
where:
bonds (distance) C4'-P energy: -18.210
bonds (distance) P-C4' energy: -21.559
flat angles C4'-P-C4' energy: -17.919
flat angles P-C4'-P energy: -15.232
tors. eta vs tors. theta energy: -18.896
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: 5
=====================================
Write number: 338
Temperature: 1.157143
Total energy: -327.771166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.771166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.771166 (E_RNA)
where:
Base-Base interactions energy: -232.513
where: short stacking energy: -96.789
Base-Backbone interact. energy: 0.761
local terms energy: -96.019683
where:
bonds (distance) C4'-P energy: -17.071
bonds (distance) P-C4' energy: -20.422
flat angles C4'-P-C4' energy: -19.797
flat angles P-C4'-P energy: -12.379
tors. eta vs tors. theta energy: -26.351
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 338
Temperature: 1.221429
Total energy: -309.006499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.006499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.136121 (E_RNA)
where:
Base-Base interactions energy: -224.223
where: short stacking energy: -87.919
Base-Backbone interact. energy: -0.403
local terms energy: -84.510342
where:
bonds (distance) C4'-P energy: -7.843
bonds (distance) P-C4' energy: -19.894
flat angles C4'-P-C4' energy: -17.680
flat angles P-C4'-P energy: -13.946
tors. eta vs tors. theta energy: -25.147
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 338
Temperature: 1.285714
Total energy: -305.365484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.365484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.433619 (E_RNA)
where:
Base-Base interactions energy: -216.424
where: short stacking energy: -86.540
Base-Backbone interact. energy: -1.150
local terms energy: -87.859679
where:
bonds (distance) C4'-P energy: -17.145
bonds (distance) P-C4' energy: -16.522
flat angles C4'-P-C4' energy: -18.839
flat angles P-C4'-P energy: -14.190
tors. eta vs tors. theta energy: -21.163
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: 4
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -300.536829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.536829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.611994 (E_RNA)
where:
Base-Base interactions energy: -210.608
where: short stacking energy: -78.609
Base-Backbone interact. energy: -0.256
local terms energy: -89.747647
where:
bonds (distance) C4'-P energy: -19.948
bonds (distance) P-C4' energy: -19.076
flat angles C4'-P-C4' energy: -17.751
flat angles P-C4'-P energy: -11.096
tors. eta vs tors. theta energy: -21.877
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -353.277567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.277567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.307896 (E_RNA)
where:
Base-Base interactions energy: -246.818
where: short stacking energy: -100.742
Base-Backbone interact. energy: 0.088
local terms energy: -106.577576
where:
bonds (distance) C4'-P energy: -20.713
bonds (distance) P-C4' energy: -20.519
flat angles C4'-P-C4' energy: -23.178
flat angles P-C4'-P energy: -13.901
tors. eta vs tors. theta energy: -28.267
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: 3
=====================================
Write number: 339
Temperature: 0.964286
Total energy: -358.347351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.347351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.514404 (E_RNA)
where:
Base-Base interactions energy: -252.898
where: short stacking energy: -101.824
Base-Backbone interact. energy: -0.390
local terms energy: -105.226770
where:
bonds (distance) C4'-P energy: -20.871
bonds (distance) P-C4' energy: -22.194
flat angles C4'-P-C4' energy: -20.456
flat angles P-C4'-P energy: -15.139
tors. eta vs tors. theta energy: -26.567
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 339
Temperature: 1.028571
Total energy: -321.615181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.615181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.634846 (E_RNA)
where:
Base-Base interactions energy: -225.647
where: short stacking energy: -94.537
Base-Backbone interact. energy: -0.219
local terms energy: -95.768858
where:
bonds (distance) C4'-P energy: -19.323
bonds (distance) P-C4' energy: -14.065
flat angles C4'-P-C4' energy: -23.903
flat angles P-C4'-P energy: -16.824
tors. eta vs tors. theta energy: -21.654
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: 339
Temperature: 1.092857
Total energy: -313.962224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.962224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.138462 (E_RNA)
where:
Base-Base interactions energy: -227.749
where: short stacking energy: -92.454
Base-Backbone interact. energy: -1.441
local terms energy: -84.948515
where:
bonds (distance) C4'-P energy: -16.367
bonds (distance) P-C4' energy: -15.729
flat angles C4'-P-C4' energy: -18.119
flat angles P-C4'-P energy: -10.744
tors. eta vs tors. theta energy: -23.990
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 339
Temperature: 1.157143
Total energy: -308.701195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.701195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.818344 (E_RNA)
where:
Base-Base interactions energy: -225.027
where: short stacking energy: -83.944
Base-Backbone interact. energy: -1.399
local terms energy: -82.392336
where:
bonds (distance) C4'-P energy: -17.624
bonds (distance) P-C4' energy: -15.719
flat angles C4'-P-C4' energy: -8.350
flat angles P-C4'-P energy: -17.703
tors. eta vs tors. theta energy: -22.996
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: 7
=====================================
Write number: 339
Temperature: 1.221429
Total energy: -310.188656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.188656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.438509 (E_RNA)
where:
Base-Base interactions energy: -216.744
where: short stacking energy: -82.548
Base-Backbone interact. energy: -0.167
local terms energy: -93.526854
where:
bonds (distance) C4'-P energy: -19.329
bonds (distance) P-C4' energy: -21.203
flat angles C4'-P-C4' energy: -19.380
flat angles P-C4'-P energy: -11.109
tors. eta vs tors. theta energy: -22.506
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 339
Temperature: 1.285714
Total energy: -284.731807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.731807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.061751 (E_RNA)
where:
Base-Base interactions energy: -209.188
where: short stacking energy: -79.411
Base-Backbone interact. energy: -0.900
local terms energy: -74.973824
where:
bonds (distance) C4'-P energy: -15.022
bonds (distance) P-C4' energy: -16.913
flat angles C4'-P-C4' energy: -10.247
flat angles P-C4'-P energy: -14.284
tors. eta vs tors. theta energy: -18.508
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: 4
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -303.105928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.105928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.282637 (E_RNA)
where:
Base-Base interactions energy: -223.310
where: short stacking energy: -83.832
Base-Backbone interact. energy: -0.811
local terms energy: -79.160844
where:
bonds (distance) C4'-P energy: -9.841
bonds (distance) P-C4' energy: -17.145
flat angles C4'-P-C4' energy: -17.692
flat angles P-C4'-P energy: -11.369
tors. eta vs tors. theta energy: -23.114
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: 1, replica: 1
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -356.316463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.316463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.360452 (E_RNA)
where:
Base-Base interactions energy: -255.059
where: short stacking energy: -93.687
Base-Backbone interact. energy: -0.440
local terms energy: -100.860970
where:
bonds (distance) C4'-P energy: -23.326
bonds (distance) P-C4' energy: -19.339
flat angles C4'-P-C4' energy: -18.865
flat angles P-C4'-P energy: -12.639
tors. eta vs tors. theta energy: -26.692
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 340
Temperature: 0.964286
Total energy: -342.519783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.519783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.597654 (E_RNA)
where:
Base-Base interactions energy: -247.428
where: short stacking energy: -94.444
Base-Backbone interact. energy: 2.166
local terms energy: -97.335515
where:
bonds (distance) C4'-P energy: -18.748
bonds (distance) P-C4' energy: -18.291
flat angles C4'-P-C4' energy: -21.043
flat angles P-C4'-P energy: -12.557
tors. eta vs tors. theta energy: -26.696
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 340
Temperature: 1.028571
Total energy: -319.348979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.348979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.477811 (E_RNA)
where:
Base-Base interactions energy: -223.439
where: short stacking energy: -88.562
Base-Backbone interact. energy: -0.399
local terms energy: -95.639940
where:
bonds (distance) C4'-P energy: -18.258
bonds (distance) P-C4' energy: -17.480
flat angles C4'-P-C4' energy: -22.060
flat angles P-C4'-P energy: -14.408
tors. eta vs tors. theta energy: -23.433
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: 6
=====================================
Write number: 340
Temperature: 1.092857
Total energy: -311.778762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.778762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.991540 (E_RNA)
where:
Base-Base interactions energy: -223.398
where: short stacking energy: -85.974
Base-Backbone interact. energy: -1.081
local terms energy: -87.512203
where:
bonds (distance) C4'-P energy: -12.944
bonds (distance) P-C4' energy: -18.923
flat angles C4'-P-C4' energy: -17.948
flat angles P-C4'-P energy: -14.393
tors. eta vs tors. theta energy: -23.304
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 340
Temperature: 1.157143
Total energy: -317.833296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.833296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.906188 (E_RNA)
where:
Base-Base interactions energy: -231.794
where: short stacking energy: -92.067
Base-Backbone interact. energy: -0.518
local terms energy: -85.594101
where:
bonds (distance) C4'-P energy: -18.805
bonds (distance) P-C4' energy: -14.241
flat angles C4'-P-C4' energy: -21.200
flat angles P-C4'-P energy: -7.653
tors. eta vs tors. theta energy: -23.695
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 340
Temperature: 1.221429
Total energy: -310.042871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.042871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.280618 (E_RNA)
where:
Base-Base interactions energy: -221.633
where: short stacking energy: -85.110
Base-Backbone interact. energy: -0.885
local terms energy: -87.762842
where:
bonds (distance) C4'-P energy: -17.810
bonds (distance) P-C4' energy: -15.404
flat angles C4'-P-C4' energy: -21.214
flat angles P-C4'-P energy: -13.786
tors. eta vs tors. theta energy: -19.549
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 340
Temperature: 1.285714
Total energy: -292.808418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.808418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.955801 (E_RNA)
where:
Base-Base interactions energy: -201.724
where: short stacking energy: -83.026
Base-Backbone interact. energy: -0.505
local terms energy: -90.727019
where:
bonds (distance) C4'-P energy: -18.139
bonds (distance) P-C4' energy: -18.192
flat angles C4'-P-C4' energy: -20.414
flat angles P-C4'-P energy: -15.340
tors. eta vs tors. theta energy: -18.642
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: 4
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -277.322302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.322302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.492418 (E_RNA)
where:
Base-Base interactions energy: -201.515
where: short stacking energy: -70.858
Base-Backbone interact. energy: 0.346
local terms energy: -76.323967
where:
bonds (distance) C4'-P energy: -14.413
bonds (distance) P-C4' energy: -17.940
flat angles C4'-P-C4' energy: -15.666
flat angles P-C4'-P energy: -12.831
tors. eta vs tors. theta energy: -15.475
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -346.502090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.502090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.537484 (E_RNA)
where:
Base-Base interactions energy: -254.360
where: short stacking energy: -99.592
Base-Backbone interact. energy: 0.267
local terms energy: -92.444802
where:
bonds (distance) C4'-P energy: -15.870
bonds (distance) P-C4' energy: -17.331
flat angles C4'-P-C4' energy: -19.354
flat angles P-C4'-P energy: -15.364
tors. eta vs tors. theta energy: -24.525
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 341
Temperature: 0.964286
Total energy: -347.289638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.289638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.294933 (E_RNA)
where:
Base-Base interactions energy: -248.684
where: short stacking energy: -99.332
Base-Backbone interact. energy: 0.892
local terms energy: -99.503438
where:
bonds (distance) C4'-P energy: -21.959
bonds (distance) P-C4' energy: -20.943
flat angles C4'-P-C4' energy: -14.933
flat angles P-C4'-P energy: -16.488
tors. eta vs tors. theta energy: -25.181
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 341
Temperature: 1.028571
Total energy: -334.252839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.252839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.323408 (E_RNA)
where:
Base-Base interactions energy: -241.552
where: short stacking energy: -88.729
Base-Backbone interact. energy: -0.436
local terms energy: -92.334511
where:
bonds (distance) C4'-P energy: -19.384
bonds (distance) P-C4' energy: -17.695
flat angles C4'-P-C4' energy: -18.574
flat angles P-C4'-P energy: -13.596
tors. eta vs tors. theta energy: -23.086
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 341
Temperature: 1.092857
Total energy: -317.678115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.678115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.906935 (E_RNA)
where:
Base-Base interactions energy: -225.767
where: short stacking energy: -82.397
Base-Backbone interact. energy: -0.646
local terms energy: -91.494540
where:
bonds (distance) C4'-P energy: -17.011
bonds (distance) P-C4' energy: -20.926
flat angles C4'-P-C4' energy: -18.659
flat angles P-C4'-P energy: -17.113
tors. eta vs tors. theta energy: -17.785
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 341
Temperature: 1.157143
Total energy: -294.405831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.405831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.405831 (E_RNA)
where:
Base-Base interactions energy: -212.496
where: short stacking energy: -78.186
Base-Backbone interact. energy: -1.697
local terms energy: -80.212099
where:
bonds (distance) C4'-P energy: -15.319
bonds (distance) P-C4' energy: -18.583
flat angles C4'-P-C4' energy: -15.978
flat angles P-C4'-P energy: -9.556
tors. eta vs tors. theta energy: -20.776
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 341
Temperature: 1.221429
Total energy: -316.342623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.342623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.557425 (E_RNA)
where:
Base-Base interactions energy: -229.757
where: short stacking energy: -89.803
Base-Backbone interact. energy: -0.532
local terms energy: -86.268625
where:
bonds (distance) C4'-P energy: -12.190
bonds (distance) P-C4' energy: -21.584
flat angles C4'-P-C4' energy: -19.126
flat angles P-C4'-P energy: -11.720
tors. eta vs tors. theta energy: -21.649
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: 8
=====================================
Write number: 341
Temperature: 1.285714
Total energy: -300.023162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.023162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.243392 (E_RNA)
where:
Base-Base interactions energy: -214.814
where: short stacking energy: -80.401
Base-Backbone interact. energy: 1.284
local terms energy: -86.713213
where:
bonds (distance) C4'-P energy: -17.782
bonds (distance) P-C4' energy: -13.465
flat angles C4'-P-C4' energy: -18.321
flat angles P-C4'-P energy: -13.928
tors. eta vs tors. theta energy: -23.218
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: 4
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -278.335097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.335097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.847253 (E_RNA)
where:
Base-Base interactions energy: -212.477
where: short stacking energy: -74.937
Base-Backbone interact. energy: 0.991
local terms energy: -67.361383
where:
bonds (distance) C4'-P energy: -15.604
bonds (distance) P-C4' energy: -12.967
flat angles C4'-P-C4' energy: -17.510
flat angles P-C4'-P energy: -6.612
tors. eta vs tors. theta energy: -14.668
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: 1, replica: 3
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -355.371799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.371799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.390633 (E_RNA)
where:
Base-Base interactions energy: -253.407
where: short stacking energy: -97.689
Base-Backbone interact. energy: -0.598
local terms energy: -101.385618
where:
bonds (distance) C4'-P energy: -18.892
bonds (distance) P-C4' energy: -19.067
flat angles C4'-P-C4' energy: -21.340
flat angles P-C4'-P energy: -14.847
tors. eta vs tors. theta energy: -27.239
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: 1
=====================================
Write number: 342
Temperature: 0.964286
Total energy: -346.380210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.380210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.381962 (E_RNA)
where:
Base-Base interactions energy: -248.439
where: short stacking energy: -91.855
Base-Backbone interact. energy: 1.996
local terms energy: -99.938470
where:
bonds (distance) C4'-P energy: -22.137
bonds (distance) P-C4' energy: -22.162
flat angles C4'-P-C4' energy: -15.568
flat angles P-C4'-P energy: -15.454
tors. eta vs tors. theta energy: -24.617
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 342
Temperature: 1.028571
Total energy: -332.761657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.761657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.782802 (E_RNA)
where:
Base-Base interactions energy: -240.910
where: short stacking energy: -91.827
Base-Backbone interact. energy: 1.203
local terms energy: -93.075749
where:
bonds (distance) C4'-P energy: -15.267
bonds (distance) P-C4' energy: -20.280
flat angles C4'-P-C4' energy: -20.198
flat angles P-C4'-P energy: -14.834
tors. eta vs tors. theta energy: -22.497
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 342
Temperature: 1.092857
Total energy: -323.294117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.294117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.340183 (E_RNA)
where:
Base-Base interactions energy: -228.633
where: short stacking energy: -96.113
Base-Backbone interact. energy: 0.652
local terms energy: -95.359237
where:
bonds (distance) C4'-P energy: -16.248
bonds (distance) P-C4' energy: -18.309
flat angles C4'-P-C4' energy: -23.967
flat angles P-C4'-P energy: -12.665
tors. eta vs tors. theta energy: -24.170
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 342
Temperature: 1.157143
Total energy: -323.131758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.131758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.265627 (E_RNA)
where:
Base-Base interactions energy: -234.672
where: short stacking energy: -92.278
Base-Backbone interact. energy: -0.241
local terms energy: -88.352384
where:
bonds (distance) C4'-P energy: -16.213
bonds (distance) P-C4' energy: -21.119
flat angles C4'-P-C4' energy: -19.428
flat angles P-C4'-P energy: -11.499
tors. eta vs tors. theta energy: -20.093
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 342
Temperature: 1.221429
Total energy: -302.905698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.905698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.916412 (E_RNA)
where:
Base-Base interactions energy: -225.276
where: short stacking energy: -86.096
Base-Backbone interact. energy: -1.552
local terms energy: -76.088792
where:
bonds (distance) C4'-P energy: -18.188
bonds (distance) P-C4' energy: -12.930
flat angles C4'-P-C4' energy: -13.288
flat angles P-C4'-P energy: -9.317
tors. eta vs tors. theta energy: -22.366
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 342
Temperature: 1.285714
Total energy: -299.952934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.952934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.367847 (E_RNA)
where:
Base-Base interactions energy: -212.644
where: short stacking energy: -83.239
Base-Backbone interact. energy: -1.225
local terms energy: -86.498064
where:
bonds (distance) C4'-P energy: -18.237
bonds (distance) P-C4' energy: -14.046
flat angles C4'-P-C4' energy: -19.819
flat angles P-C4'-P energy: -12.815
tors. eta vs tors. theta energy: -21.581
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: 8, replica: 4
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -282.846310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.846310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.846310 (E_RNA)
where:
Base-Base interactions energy: -202.617
where: short stacking energy: -76.512
Base-Backbone interact. energy: -0.433
local terms energy: -79.796584
where:
bonds (distance) C4'-P energy: -11.605
bonds (distance) P-C4' energy: -15.465
flat angles C4'-P-C4' energy: -18.363
flat angles P-C4'-P energy: -17.565
tors. eta vs tors. theta energy: -16.798
Dist. restrs. and SS energy: -0.000 (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: 3
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -357.496806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.496806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.506169 (E_RNA)
where:
Base-Base interactions energy: -256.599
where: short stacking energy: -103.448
Base-Backbone interact. energy: -0.029
local terms energy: -100.878649
where:
bonds (distance) C4'-P energy: -19.531
bonds (distance) P-C4' energy: -17.832
flat angles C4'-P-C4' energy: -23.074
flat angles P-C4'-P energy: -14.179
tors. eta vs tors. theta energy: -26.264
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 343
Temperature: 0.964286
Total energy: -346.607099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.607099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.673513 (E_RNA)
where:
Base-Base interactions energy: -247.885
where: short stacking energy: -96.223
Base-Backbone interact. energy: 0.121
local terms energy: -98.909799
where:
bonds (distance) C4'-P energy: -20.242
bonds (distance) P-C4' energy: -17.286
flat angles C4'-P-C4' energy: -21.940
flat angles P-C4'-P energy: -13.593
tors. eta vs tors. theta energy: -25.849
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: 343
Temperature: 1.028571
Total energy: -334.423807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.423807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.487868 (E_RNA)
where:
Base-Base interactions energy: -236.147
where: short stacking energy: -93.408
Base-Backbone interact. energy: -1.350
local terms energy: -96.991026
where:
bonds (distance) C4'-P energy: -20.907
bonds (distance) P-C4' energy: -16.871
flat angles C4'-P-C4' energy: -21.325
flat angles P-C4'-P energy: -16.071
tors. eta vs tors. theta energy: -21.817
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 343
Temperature: 1.092857
Total energy: -316.475808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.475808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.589983 (E_RNA)
where:
Base-Base interactions energy: -209.891
where: short stacking energy: -77.088
Base-Backbone interact. energy: -0.704
local terms energy: -105.994874
where:
bonds (distance) C4'-P energy: -21.202
bonds (distance) P-C4' energy: -22.817
flat angles C4'-P-C4' energy: -21.018
flat angles P-C4'-P energy: -16.787
tors. eta vs tors. theta energy: -24.170
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: 2
=====================================
Write number: 343
Temperature: 1.157143
Total energy: -312.795908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.795908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.818756 (E_RNA)
where:
Base-Base interactions energy: -225.853
where: short stacking energy: -87.955
Base-Backbone interact. energy: -0.872
local terms energy: -86.094270
where:
bonds (distance) C4'-P energy: -16.395
bonds (distance) P-C4' energy: -10.495
flat angles C4'-P-C4' energy: -21.189
flat angles P-C4'-P energy: -14.812
tors. eta vs tors. theta energy: -23.204
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: 8
=====================================
Write number: 343
Temperature: 1.221429
Total energy: -305.810872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.810872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.885845 (E_RNA)
where:
Base-Base interactions energy: -221.188
where: short stacking energy: -86.169
Base-Backbone interact. energy: -0.137
local terms energy: -84.561268
where:
bonds (distance) C4'-P energy: -13.192
bonds (distance) P-C4' energy: -16.887
flat angles C4'-P-C4' energy: -19.617
flat angles P-C4'-P energy: -12.708
tors. eta vs tors. theta energy: -22.157
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 343
Temperature: 1.285714
Total energy: -301.154255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.154255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.226118 (E_RNA)
where:
Base-Base interactions energy: -221.855
where: short stacking energy: -83.041
Base-Backbone interact. energy: -0.574
local terms energy: -78.796495
where:
bonds (distance) C4'-P energy: -11.312
bonds (distance) P-C4' energy: -14.621
flat angles C4'-P-C4' energy: -16.277
flat angles P-C4'-P energy: -15.213
tors. eta vs tors. theta energy: -21.374
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -278.333570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.333570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.495355 (E_RNA)
where:
Base-Base interactions energy: -202.906
where: short stacking energy: -82.249
Base-Backbone interact. energy: -0.211
local terms energy: -75.378176
where:
bonds (distance) C4'-P energy: -7.952
bonds (distance) P-C4' energy: -15.684
flat angles C4'-P-C4' energy: -18.669
flat angles P-C4'-P energy: -12.931
tors. eta vs tors. theta energy: -20.142
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: 3
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -350.733579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.733579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.742650 (E_RNA)
where:
Base-Base interactions energy: -256.725
where: short stacking energy: -103.429
Base-Backbone interact. energy: 0.939
local terms energy: -94.956665
where:
bonds (distance) C4'-P energy: -13.994
bonds (distance) P-C4' energy: -19.861
flat angles C4'-P-C4' energy: -22.011
flat angles P-C4'-P energy: -14.037
tors. eta vs tors. theta energy: -25.054
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 344
Temperature: 0.964286
Total energy: -349.637088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.637088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.756407 (E_RNA)
where:
Base-Base interactions energy: -251.022
where: short stacking energy: -98.863
Base-Backbone interact. energy: 0.395
local terms energy: -99.128601
where:
bonds (distance) C4'-P energy: -21.505
bonds (distance) P-C4' energy: -15.739
flat angles C4'-P-C4' energy: -23.126
flat angles P-C4'-P energy: -14.112
tors. eta vs tors. theta energy: -24.647
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 344
Temperature: 1.028571
Total energy: -320.555889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.555889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.565735 (E_RNA)
where:
Base-Base interactions energy: -219.838
where: short stacking energy: -91.022
Base-Backbone interact. energy: -0.252
local terms energy: -100.476233
where:
bonds (distance) C4'-P energy: -20.338
bonds (distance) P-C4' energy: -19.424
flat angles C4'-P-C4' energy: -20.720
flat angles P-C4'-P energy: -17.501
tors. eta vs tors. theta energy: -22.492
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: 344
Temperature: 1.092857
Total energy: -325.462755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.462755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.476738 (E_RNA)
where:
Base-Base interactions energy: -232.280
where: short stacking energy: -83.386
Base-Backbone interact. energy: -1.143
local terms energy: -92.053621
where:
bonds (distance) C4'-P energy: -17.501
bonds (distance) P-C4' energy: -15.413
flat angles C4'-P-C4' energy: -20.481
flat angles P-C4'-P energy: -17.060
tors. eta vs tors. theta energy: -21.597
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: 2
=====================================
Write number: 344
Temperature: 1.157143
Total energy: -318.276897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.276897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.448671 (E_RNA)
where:
Base-Base interactions energy: -236.586
where: short stacking energy: -96.577
Base-Backbone interact. energy: 0.472
local terms energy: -82.335256
where:
bonds (distance) C4'-P energy: -13.941
bonds (distance) P-C4' energy: -20.027
flat angles C4'-P-C4' energy: -15.421
flat angles P-C4'-P energy: -10.656
tors. eta vs tors. theta energy: -22.290
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 344
Temperature: 1.221429
Total energy: -312.424633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.424633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.437603 (E_RNA)
where:
Base-Base interactions energy: -217.243
where: short stacking energy: -78.163
Base-Backbone interact. energy: 0.102
local terms energy: -95.296609
where:
bonds (distance) C4'-P energy: -17.294
bonds (distance) P-C4' energy: -19.896
flat angles C4'-P-C4' energy: -20.499
flat angles P-C4'-P energy: -14.151
tors. eta vs tors. theta energy: -23.456
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 344
Temperature: 1.285714
Total energy: -286.667168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.667168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.856466 (E_RNA)
where:
Base-Base interactions energy: -203.452
where: short stacking energy: -76.507
Base-Backbone interact. energy: -0.638
local terms energy: -82.766136
where:
bonds (distance) C4'-P energy: -13.196
bonds (distance) P-C4' energy: -22.707
flat angles C4'-P-C4' energy: -18.795
flat angles P-C4'-P energy: -7.984
tors. eta vs tors. theta energy: -20.084
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -289.325853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.325853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.452163 (E_RNA)
where:
Base-Base interactions energy: -221.862
where: short stacking energy: -83.316
Base-Backbone interact. energy: -0.603
local terms energy: -66.986835
where:
bonds (distance) C4'-P energy: -4.283
bonds (distance) P-C4' energy: -14.064
flat angles C4'-P-C4' energy: -18.101
flat angles P-C4'-P energy: -8.981
tors. eta vs tors. theta energy: -21.558
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -357.287352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.287352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.479774 (E_RNA)
where:
Base-Base interactions energy: -258.702
where: short stacking energy: -104.398
Base-Backbone interact. energy: 0.690
local terms energy: -99.467334
where:
bonds (distance) C4'-P energy: -16.622
bonds (distance) P-C4' energy: -18.489
flat angles C4'-P-C4' energy: -23.605
flat angles P-C4'-P energy: -11.678
tors. eta vs tors. theta energy: -29.072
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 345
Temperature: 0.964286
Total energy: -340.529981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.529981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.607851 (E_RNA)
where:
Base-Base interactions energy: -235.288
where: short stacking energy: -91.213
Base-Backbone interact. energy: -0.351
local terms energy: -104.968838
where:
bonds (distance) C4'-P energy: -18.887
bonds (distance) P-C4' energy: -21.930
flat angles C4'-P-C4' energy: -23.461
flat angles P-C4'-P energy: -17.444
tors. eta vs tors. theta energy: -23.246
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: 345
Temperature: 1.028571
Total energy: -340.892730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.892730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.914379 (E_RNA)
where:
Base-Base interactions energy: -248.386
where: short stacking energy: -94.898
Base-Backbone interact. energy: -0.530
local terms energy: -91.997921
where:
bonds (distance) C4'-P energy: -10.847
bonds (distance) P-C4' energy: -21.222
flat angles C4'-P-C4' energy: -20.080
flat angles P-C4'-P energy: -13.302
tors. eta vs tors. theta energy: -26.546
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: 345
Temperature: 1.092857
Total energy: -327.343933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.343933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.493290 (E_RNA)
where:
Base-Base interactions energy: -234.653
where: short stacking energy: -93.097
Base-Backbone interact. energy: -0.179
local terms energy: -92.661693
where:
bonds (distance) C4'-P energy: -11.817
bonds (distance) P-C4' energy: -20.932
flat angles C4'-P-C4' energy: -19.101
flat angles P-C4'-P energy: -14.854
tors. eta vs tors. theta energy: -25.957
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 345
Temperature: 1.157143
Total energy: -320.878669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.878669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.928631 (E_RNA)
where:
Base-Base interactions energy: -240.294
where: short stacking energy: -90.032
Base-Backbone interact. energy: -0.782
local terms energy: -79.852960
where:
bonds (distance) C4'-P energy: -11.046
bonds (distance) P-C4' energy: -17.555
flat angles C4'-P-C4' energy: -16.762
flat angles P-C4'-P energy: -12.253
tors. eta vs tors. theta energy: -22.237
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 345
Temperature: 1.221429
Total energy: -298.026830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.026830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.099627 (E_RNA)
where:
Base-Base interactions energy: -211.406
where: short stacking energy: -72.414
Base-Backbone interact. energy: 0.207
local terms energy: -86.900302
where:
bonds (distance) C4'-P energy: -18.333
bonds (distance) P-C4' energy: -19.900
flat angles C4'-P-C4' energy: -16.785
flat angles P-C4'-P energy: -12.001
tors. eta vs tors. theta energy: -19.881
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: 4
=====================================
Write number: 345
Temperature: 1.285714
Total energy: -298.877972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.877972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.904143 (E_RNA)
where:
Base-Base interactions energy: -224.177
where: short stacking energy: -82.671
Base-Backbone interact. energy: -0.149
local terms energy: -74.578126
where:
bonds (distance) C4'-P energy: -15.208
bonds (distance) P-C4' energy: -13.513
flat angles C4'-P-C4' energy: -12.110
flat angles P-C4'-P energy: -12.804
tors. eta vs tors. theta energy: -20.943
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: 6
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -307.585021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.585021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.660020 (E_RNA)
where:
Base-Base interactions energy: -221.037
where: short stacking energy: -87.016
Base-Backbone interact. energy: -0.345
local terms energy: -86.277863
where:
bonds (distance) C4'-P energy: -16.714
bonds (distance) P-C4' energy: -15.491
flat angles C4'-P-C4' energy: -19.114
flat angles P-C4'-P energy: -12.607
tors. eta vs tors. theta energy: -22.351
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -356.165679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.165679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.319439 (E_RNA)
where:
Base-Base interactions energy: -261.641
where: short stacking energy: -97.554
Base-Backbone interact. energy: -0.176
local terms energy: -94.502540
where:
bonds (distance) C4'-P energy: -12.309
bonds (distance) P-C4' energy: -18.005
flat angles C4'-P-C4' energy: -21.290
flat angles P-C4'-P energy: -17.302
tors. eta vs tors. theta energy: -25.596
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 346
Temperature: 0.964286
Total energy: -337.934942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.934942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.997106 (E_RNA)
where:
Base-Base interactions energy: -239.672
where: short stacking energy: -96.248
Base-Backbone interact. energy: -0.357
local terms energy: -97.968713
where:
bonds (distance) C4'-P energy: -18.050
bonds (distance) P-C4' energy: -21.895
flat angles C4'-P-C4' energy: -19.361
flat angles P-C4'-P energy: -13.965
tors. eta vs tors. theta energy: -24.698
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: 1
=====================================
Write number: 346
Temperature: 1.028571
Total energy: -343.394351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.394351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.451110 (E_RNA)
where:
Base-Base interactions energy: -251.261
where: short stacking energy: -102.427
Base-Backbone interact. energy: 0.215
local terms energy: -92.405266
where:
bonds (distance) C4'-P energy: -15.526
bonds (distance) P-C4' energy: -15.874
flat angles C4'-P-C4' energy: -23.775
flat angles P-C4'-P energy: -11.686
tors. eta vs tors. theta energy: -25.546
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: 346
Temperature: 1.092857
Total energy: -324.717105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.717105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.747796 (E_RNA)
where:
Base-Base interactions energy: -237.068
where: short stacking energy: -98.642
Base-Backbone interact. energy: -0.182
local terms energy: -87.497115
where:
bonds (distance) C4'-P energy: -13.119
bonds (distance) P-C4' energy: -20.867
flat angles C4'-P-C4' energy: -20.592
flat angles P-C4'-P energy: -8.585
tors. eta vs tors. theta energy: -24.335
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 346
Temperature: 1.157143
Total energy: -318.136550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.136550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.295887 (E_RNA)
where:
Base-Base interactions energy: -235.579
where: short stacking energy: -91.119
Base-Backbone interact. energy: 0.230
local terms energy: -82.947221
where:
bonds (distance) C4'-P energy: -11.589
bonds (distance) P-C4' energy: -19.819
flat angles C4'-P-C4' energy: -19.045
flat angles P-C4'-P energy: -12.292
tors. eta vs tors. theta energy: -20.203
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: 346
Temperature: 1.221429
Total energy: -298.120254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.120254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.265191 (E_RNA)
where:
Base-Base interactions energy: -208.184
where: short stacking energy: -86.417
Base-Backbone interact. energy: -1.279
local terms energy: -88.802144
where:
bonds (distance) C4'-P energy: -18.504
bonds (distance) P-C4' energy: -18.369
flat angles C4'-P-C4' energy: -18.996
flat angles P-C4'-P energy: -10.743
tors. eta vs tors. theta energy: -22.190
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 346
Temperature: 1.285714
Total energy: -296.265902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.265902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.357635 (E_RNA)
where:
Base-Base interactions energy: -216.450
where: short stacking energy: -84.035
Base-Backbone interact. energy: -0.215
local terms energy: -79.693113
where:
bonds (distance) C4'-P energy: -13.770
bonds (distance) P-C4' energy: -15.578
flat angles C4'-P-C4' energy: -16.890
flat angles P-C4'-P energy: -11.293
tors. eta vs tors. theta energy: -22.163
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -302.558352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.558352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.609481 (E_RNA)
where:
Base-Base interactions energy: -222.606
where: short stacking energy: -87.281
Base-Backbone interact. energy: -0.712
local terms energy: -79.291793
where:
bonds (distance) C4'-P energy: -17.497
bonds (distance) P-C4' energy: -5.017
flat angles C4'-P-C4' energy: -18.545
flat angles P-C4'-P energy: -13.788
tors. eta vs tors. theta energy: -24.445
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: 1, replica: 3
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -357.120181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.120181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.142486 (E_RNA)
where:
Base-Base interactions energy: -253.471
where: short stacking energy: -99.570
Base-Backbone interact. energy: 0.373
local terms energy: -104.044038
where:
bonds (distance) C4'-P energy: -18.320
bonds (distance) P-C4' energy: -21.261
flat angles C4'-P-C4' energy: -20.634
flat angles P-C4'-P energy: -17.601
tors. eta vs tors. theta energy: -26.228
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: 7
=====================================
Write number: 347
Temperature: 0.964286
Total energy: -330.154582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.154582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.210713 (E_RNA)
where:
Base-Base interactions energy: -228.298
where: short stacking energy: -87.582
Base-Backbone interact. energy: 0.123
local terms energy: -102.035850
where:
bonds (distance) C4'-P energy: -21.290
bonds (distance) P-C4' energy: -18.253
flat angles C4'-P-C4' energy: -21.540
flat angles P-C4'-P energy: -17.384
tors. eta vs tors. theta energy: -23.569
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: 1
=====================================
Write number: 347
Temperature: 1.028571
Total energy: -344.344337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.344337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.404833 (E_RNA)
where:
Base-Base interactions energy: -248.559
where: short stacking energy: -97.750
Base-Backbone interact. energy: 0.163
local terms energy: -96.009036
where:
bonds (distance) C4'-P energy: -13.138
bonds (distance) P-C4' energy: -20.290
flat angles C4'-P-C4' energy: -22.752
flat angles P-C4'-P energy: -13.077
tors. eta vs tors. theta energy: -26.752
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 347
Temperature: 1.092857
Total energy: -320.356898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.356898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.487889 (E_RNA)
where:
Base-Base interactions energy: -232.136
where: short stacking energy: -86.877
Base-Backbone interact. energy: -0.425
local terms energy: -87.926755
where:
bonds (distance) C4'-P energy: -19.251
bonds (distance) P-C4' energy: -14.128
flat angles C4'-P-C4' energy: -15.843
flat angles P-C4'-P energy: -16.727
tors. eta vs tors. theta energy: -21.978
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: 2
=====================================
Write number: 347
Temperature: 1.157143
Total energy: -322.802370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.802370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.134783 (E_RNA)
where:
Base-Base interactions energy: -231.250
where: short stacking energy: -91.569
Base-Backbone interact. energy: -0.498
local terms energy: -91.386043
where:
bonds (distance) C4'-P energy: -17.008
bonds (distance) P-C4' energy: -20.369
flat angles C4'-P-C4' energy: -22.932
flat angles P-C4'-P energy: -10.708
tors. eta vs tors. theta energy: -20.369
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: 4
=====================================
Write number: 347
Temperature: 1.221429
Total energy: -303.738885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.738885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.865989 (E_RNA)
where:
Base-Base interactions energy: -212.467
where: short stacking energy: -82.026
Base-Backbone interact. energy: -0.375
local terms energy: -91.024549
where:
bonds (distance) C4'-P energy: -18.283
bonds (distance) P-C4' energy: -21.753
flat angles C4'-P-C4' energy: -18.151
flat angles P-C4'-P energy: -12.556
tors. eta vs tors. theta energy: -20.282
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: 8
=====================================
Write number: 347
Temperature: 1.285714
Total energy: -298.905283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.905283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.091216 (E_RNA)
where:
Base-Base interactions energy: -202.618
where: short stacking energy: -83.420
Base-Backbone interact. energy: -0.910
local terms energy: -95.563817
where:
bonds (distance) C4'-P energy: -16.627
bonds (distance) P-C4' energy: -19.477
flat angles C4'-P-C4' energy: -18.296
flat angles P-C4'-P energy: -16.127
tors. eta vs tors. theta energy: -25.035
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: 6
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -276.764227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.764227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.002773 (E_RNA)
where:
Base-Base interactions energy: -205.100
where: short stacking energy: -74.882
Base-Backbone interact. energy: 0.739
local terms energy: -72.641090
where:
bonds (distance) C4'-P energy: -13.961
bonds (distance) P-C4' energy: -15.344
flat angles C4'-P-C4' energy: -13.606
flat angles P-C4'-P energy: -13.562
tors. eta vs tors. theta energy: -16.168
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -350.396991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.396991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.457752 (E_RNA)
where:
Base-Base interactions energy: -251.296
where: short stacking energy: -103.907
Base-Backbone interact. energy: -0.971
local terms energy: -98.191378
where:
bonds (distance) C4'-P energy: -19.104
bonds (distance) P-C4' energy: -17.811
flat angles C4'-P-C4' energy: -20.972
flat angles P-C4'-P energy: -13.046
tors. eta vs tors. theta energy: -27.258
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: 7
=====================================
Write number: 348
Temperature: 0.964286
Total energy: -322.542283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.542283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.589743 (E_RNA)
where:
Base-Base interactions energy: -235.495
where: short stacking energy: -90.229
Base-Backbone interact. energy: 0.370
local terms energy: -87.464970
where:
bonds (distance) C4'-P energy: -19.199
bonds (distance) P-C4' energy: -18.567
flat angles C4'-P-C4' energy: -16.919
flat angles P-C4'-P energy: -15.054
tors. eta vs tors. theta energy: -17.726
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: 348
Temperature: 1.028571
Total energy: -351.127842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.127842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.131596 (E_RNA)
where:
Base-Base interactions energy: -247.159
where: short stacking energy: -97.947
Base-Backbone interact. energy: 0.780
local terms energy: -104.752170
where:
bonds (distance) C4'-P energy: -22.623
bonds (distance) P-C4' energy: -19.781
flat angles C4'-P-C4' energy: -22.731
flat angles P-C4'-P energy: -13.189
tors. eta vs tors. theta energy: -26.428
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: 5
=====================================
Write number: 348
Temperature: 1.092857
Total energy: -315.290721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.290721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.317874 (E_RNA)
where:
Base-Base interactions energy: -223.961
where: short stacking energy: -92.121
Base-Backbone interact. energy: 0.184
local terms energy: -91.540891
where:
bonds (distance) C4'-P energy: -17.868
bonds (distance) P-C4' energy: -18.379
flat angles C4'-P-C4' energy: -21.605
flat angles P-C4'-P energy: -12.357
tors. eta vs tors. theta energy: -21.333
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 348
Temperature: 1.157143
Total energy: -314.822398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.822398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.937244 (E_RNA)
where:
Base-Base interactions energy: -237.415
where: short stacking energy: -90.958
Base-Backbone interact. energy: -0.331
local terms energy: -77.191851
where:
bonds (distance) C4'-P energy: -16.639
bonds (distance) P-C4' energy: -13.421
flat angles C4'-P-C4' energy: -14.697
flat angles P-C4'-P energy: -11.762
tors. eta vs tors. theta energy: -20.673
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: 4
=====================================
Write number: 348
Temperature: 1.221429
Total energy: -301.126049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.126049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.551330 (E_RNA)
where:
Base-Base interactions energy: -213.931
where: short stacking energy: -84.506
Base-Backbone interact. energy: 2.161
local terms energy: -89.781119
where:
bonds (distance) C4'-P energy: -13.432
bonds (distance) P-C4' energy: -19.599
flat angles C4'-P-C4' energy: -17.240
flat angles P-C4'-P energy: -16.000
tors. eta vs tors. theta energy: -23.510
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: 8
=====================================
Write number: 348
Temperature: 1.285714
Total energy: -300.907048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.907048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.123236 (E_RNA)
where:
Base-Base interactions energy: -206.806
where: short stacking energy: -85.596
Base-Backbone interact. energy: -1.190
local terms energy: -93.127929
where:
bonds (distance) C4'-P energy: -14.247
bonds (distance) P-C4' energy: -19.885
flat angles C4'-P-C4' energy: -20.361
flat angles P-C4'-P energy: -13.242
tors. eta vs tors. theta energy: -25.393
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: 6
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -277.499142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.499142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.639645 (E_RNA)
where:
Base-Base interactions energy: -201.745
where: short stacking energy: -76.082
Base-Backbone interact. energy: -0.607
local terms energy: -75.287508
where:
bonds (distance) C4'-P energy: -15.628
bonds (distance) P-C4' energy: -14.089
flat angles C4'-P-C4' energy: -17.012
flat angles P-C4'-P energy: -12.661
tors. eta vs tors. theta energy: -15.898
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -356.806763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.806763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.855517 (E_RNA)
where:
Base-Base interactions energy: -255.287
where: short stacking energy: -101.877
Base-Backbone interact. energy: 0.271
local terms energy: -101.839611
where:
bonds (distance) C4'-P energy: -21.604
bonds (distance) P-C4' energy: -18.201
flat angles C4'-P-C4' energy: -19.770
flat angles P-C4'-P energy: -15.240
tors. eta vs tors. theta energy: -27.025
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 349
Temperature: 0.964286
Total energy: -347.583435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.583435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.606504 (E_RNA)
where:
Base-Base interactions energy: -244.660
where: short stacking energy: -101.567
Base-Backbone interact. energy: -0.286
local terms energy: -102.660256
where:
bonds (distance) C4'-P energy: -18.895
bonds (distance) P-C4' energy: -21.130
flat angles C4'-P-C4' energy: -23.952
flat angles P-C4'-P energy: -11.387
tors. eta vs tors. theta energy: -27.296
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 349
Temperature: 1.028571
Total energy: -335.077002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.077002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.152620 (E_RNA)
where:
Base-Base interactions energy: -238.038
where: short stacking energy: -87.785
Base-Backbone interact. energy: -0.353
local terms energy: -96.762370
where:
bonds (distance) C4'-P energy: -18.267
bonds (distance) P-C4' energy: -18.532
flat angles C4'-P-C4' energy: -21.801
flat angles P-C4'-P energy: -13.731
tors. eta vs tors. theta energy: -24.432
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 349
Temperature: 1.092857
Total energy: -327.026818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.026818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.046718 (E_RNA)
where:
Base-Base interactions energy: -232.067
where: short stacking energy: -95.736
Base-Backbone interact. energy: -0.348
local terms energy: -94.630972
where:
bonds (distance) C4'-P energy: -19.550
bonds (distance) P-C4' energy: -15.743
flat angles C4'-P-C4' energy: -19.081
flat angles P-C4'-P energy: -14.894
tors. eta vs tors. theta energy: -25.363
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: 349
Temperature: 1.157143
Total energy: -298.485539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.485539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.681015 (E_RNA)
where:
Base-Base interactions energy: -212.376
where: short stacking energy: -86.289
Base-Backbone interact. energy: -0.689
local terms energy: -85.615158
where:
bonds (distance) C4'-P energy: -14.889
bonds (distance) P-C4' energy: -14.661
flat angles C4'-P-C4' energy: -20.801
flat angles P-C4'-P energy: -12.136
tors. eta vs tors. theta energy: -23.128
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: 6, replica: 8
=====================================
Write number: 349
Temperature: 1.221429
Total energy: -309.906922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.906922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.035156 (E_RNA)
where:
Base-Base interactions energy: -206.656
where: short stacking energy: -78.516
Base-Backbone interact. energy: -0.398
local terms energy: -102.980948
where:
bonds (distance) C4'-P energy: -18.886
bonds (distance) P-C4' energy: -21.814
flat angles C4'-P-C4' energy: -19.284
flat angles P-C4'-P energy: -17.809
tors. eta vs tors. theta energy: -25.189
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 349
Temperature: 1.285714
Total energy: -307.740908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.740908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.964858 (E_RNA)
where:
Base-Base interactions energy: -213.792
where: short stacking energy: -72.839
Base-Backbone interact. energy: -0.565
local terms energy: -93.608768
where:
bonds (distance) C4'-P energy: -14.801
bonds (distance) P-C4' energy: -22.681
flat angles C4'-P-C4' energy: -19.658
flat angles P-C4'-P energy: -13.897
tors. eta vs tors. theta energy: -22.572
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -296.139490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.139490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.459837 (E_RNA)
where:
Base-Base interactions energy: -208.112
where: short stacking energy: -79.086
Base-Backbone interact. energy: -0.445
local terms energy: -87.903408
where:
bonds (distance) C4'-P energy: -17.095
bonds (distance) P-C4' energy: -17.942
flat angles C4'-P-C4' energy: -21.037
flat angles P-C4'-P energy: -13.456
tors. eta vs tors. theta energy: -18.373
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: 1, replica: 3
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -357.397014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.397014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.664880 (E_RNA)
where:
Base-Base interactions energy: -256.637
where: short stacking energy: -94.146
Base-Backbone interact. energy: 1.771
local terms energy: -102.798979
where:
bonds (distance) C4'-P energy: -17.720
bonds (distance) P-C4' energy: -22.518
flat angles C4'-P-C4' energy: -23.687
flat angles P-C4'-P energy: -13.035
tors. eta vs tors. theta energy: -25.840
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: 2, replica: 1
=====================================
Write number: 350
Temperature: 0.964286
Total energy: -353.327429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.327429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.395030 (E_RNA)
where:
Base-Base interactions energy: -249.714
where: short stacking energy: -99.162
Base-Backbone interact. energy: 0.913
local terms energy: -104.593378
where:
bonds (distance) C4'-P energy: -20.556
bonds (distance) P-C4' energy: -18.781
flat angles C4'-P-C4' energy: -22.592
flat angles P-C4'-P energy: -16.436
tors. eta vs tors. theta energy: -26.230
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 350
Temperature: 1.028571
Total energy: -335.358998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.358998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.479948 (E_RNA)
where:
Base-Base interactions energy: -245.711
where: short stacking energy: -95.258
Base-Backbone interact. energy: -0.841
local terms energy: -88.928220
where:
bonds (distance) C4'-P energy: -16.016
bonds (distance) P-C4' energy: -15.234
flat angles C4'-P-C4' energy: -21.010
flat angles P-C4'-P energy: -14.125
tors. eta vs tors. theta energy: -22.544
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: 350
Temperature: 1.092857
Total energy: -325.087125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.087125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.157292 (E_RNA)
where:
Base-Base interactions energy: -231.268
where: short stacking energy: -94.426
Base-Backbone interact. energy: -0.075
local terms energy: -93.814248
where:
bonds (distance) C4'-P energy: -21.860
bonds (distance) P-C4' energy: -16.061
flat angles C4'-P-C4' energy: -19.844
flat angles P-C4'-P energy: -8.912
tors. eta vs tors. theta energy: -27.138
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 350
Temperature: 1.157143
Total energy: -301.333932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.333932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.408845 (E_RNA)
where:
Base-Base interactions energy: -210.735
where: short stacking energy: -80.481
Base-Backbone interact. energy: -0.423
local terms energy: -90.250316
where:
bonds (distance) C4'-P energy: -15.995
bonds (distance) P-C4' energy: -19.523
flat angles C4'-P-C4' energy: -17.661
flat angles P-C4'-P energy: -13.953
tors. eta vs tors. theta energy: -23.119
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 350
Temperature: 1.221429
Total energy: -294.636549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.636549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.748904 (E_RNA)
where:
Base-Base interactions energy: -202.298
where: short stacking energy: -74.048
Base-Backbone interact. energy: -1.179
local terms energy: -91.271586
where:
bonds (distance) C4'-P energy: -19.967
bonds (distance) P-C4' energy: -18.667
flat angles C4'-P-C4' energy: -21.708
flat angles P-C4'-P energy: -12.871
tors. eta vs tors. theta energy: -18.057
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 350
Temperature: 1.285714
Total energy: -291.805299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.805299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.986053 (E_RNA)
where:
Base-Base interactions energy: -206.738
where: short stacking energy: -78.184
Base-Backbone interact. energy: 1.403
local terms energy: -86.651080
where:
bonds (distance) C4'-P energy: -15.501
bonds (distance) P-C4' energy: -18.111
flat angles C4'-P-C4' energy: -17.296
flat angles P-C4'-P energy: -17.457
tors. eta vs tors. theta energy: -18.288
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: 4
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -288.324876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.324876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.511956 (E_RNA)
where:
Base-Base interactions energy: -209.494
where: short stacking energy: -82.852
Base-Backbone interact. energy: -0.209
local terms energy: -78.809413
where:
bonds (distance) C4'-P energy: -10.124
bonds (distance) P-C4' energy: -14.855
flat angles C4'-P-C4' energy: -19.205
flat angles P-C4'-P energy: -11.610
tors. eta vs tors. theta energy: -23.015
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -356.455777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.455777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.530033 (E_RNA)
where:
Base-Base interactions energy: -259.159
where: short stacking energy: -99.960
Base-Backbone interact. energy: -0.452
local terms energy: -96.919725
where:
bonds (distance) C4'-P energy: -20.445
bonds (distance) P-C4' energy: -15.188
flat angles C4'-P-C4' energy: -21.771
flat angles P-C4'-P energy: -17.094
tors. eta vs tors. theta energy: -22.422
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 351
Temperature: 0.964286
Total energy: -342.081758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.081758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.148673 (E_RNA)
where:
Base-Base interactions energy: -244.659
where: short stacking energy: -93.559
Base-Backbone interact. energy: -0.480
local terms energy: -97.009853
where:
bonds (distance) C4'-P energy: -16.705
bonds (distance) P-C4' energy: -22.972
flat angles C4'-P-C4' energy: -20.215
flat angles P-C4'-P energy: -14.592
tors. eta vs tors. theta energy: -22.526
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 351
Temperature: 1.028571
Total energy: -339.374215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.374215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.516919 (E_RNA)
where:
Base-Base interactions energy: -247.383
where: short stacking energy: -97.224
Base-Backbone interact. energy: 4.043
local terms energy: -96.176933
where:
bonds (distance) C4'-P energy: -19.229
bonds (distance) P-C4' energy: -16.325
flat angles C4'-P-C4' energy: -21.744
flat angles P-C4'-P energy: -14.525
tors. eta vs tors. theta energy: -24.354
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: 2
=====================================
Write number: 351
Temperature: 1.092857
Total energy: -326.461487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.461487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.490597 (E_RNA)
where:
Base-Base interactions energy: -232.103
where: short stacking energy: -92.117
Base-Backbone interact. energy: -0.486
local terms energy: -93.901425
where:
bonds (distance) C4'-P energy: -15.362
bonds (distance) P-C4' energy: -18.036
flat angles C4'-P-C4' energy: -17.347
flat angles P-C4'-P energy: -15.167
tors. eta vs tors. theta energy: -27.989
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: 351
Temperature: 1.157143
Total energy: -314.012281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.012281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.060746 (E_RNA)
where:
Base-Base interactions energy: -220.385
where: short stacking energy: -87.425
Base-Backbone interact. energy: -0.141
local terms energy: -93.534310
where:
bonds (distance) C4'-P energy: -22.519
bonds (distance) P-C4' energy: -17.452
flat angles C4'-P-C4' energy: -22.059
flat angles P-C4'-P energy: -10.304
tors. eta vs tors. theta energy: -21.201
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: 8
=====================================
Write number: 351
Temperature: 1.221429
Total energy: -311.215011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.215011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.283815 (E_RNA)
where:
Base-Base interactions energy: -223.960
where: short stacking energy: -81.745
Base-Backbone interact. energy: -1.087
local terms energy: -86.236154
where:
bonds (distance) C4'-P energy: -11.834
bonds (distance) P-C4' energy: -17.563
flat angles C4'-P-C4' energy: -20.267
flat angles P-C4'-P energy: -16.478
tors. eta vs tors. theta energy: -20.094
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: 6
=====================================
Write number: 351
Temperature: 1.285714
Total energy: -279.620133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.620133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.748177 (E_RNA)
where:
Base-Base interactions energy: -196.875
where: short stacking energy: -72.717
Base-Backbone interact. energy: 0.407
local terms energy: -83.280373
where:
bonds (distance) C4'-P energy: -16.274
bonds (distance) P-C4' energy: -19.078
flat angles C4'-P-C4' energy: -18.689
flat angles P-C4'-P energy: -12.111
tors. eta vs tors. theta energy: -17.129
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -281.114779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.114779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.142861 (E_RNA)
where:
Base-Base interactions energy: -222.320
where: short stacking energy: -84.877
Base-Backbone interact. energy: -0.524
local terms energy: -58.298689
where:
bonds (distance) C4'-P energy: -14.098
bonds (distance) P-C4' energy: -9.878
flat angles C4'-P-C4' energy: -15.092
flat angles P-C4'-P energy: -1.312
tors. eta vs tors. theta energy: -17.918
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: 1, replica: 3
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -347.367901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.367901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.378855 (E_RNA)
where:
Base-Base interactions energy: -241.268
where: short stacking energy: -98.543
Base-Backbone interact. energy: -0.617
local terms energy: -105.493482
where:
bonds (distance) C4'-P energy: -18.955
bonds (distance) P-C4' energy: -21.507
flat angles C4'-P-C4' energy: -24.141
flat angles P-C4'-P energy: -14.003
tors. eta vs tors. theta energy: -26.888
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 352
Temperature: 0.964286
Total energy: -334.009595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.009595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.045928 (E_RNA)
where:
Base-Base interactions energy: -238.515
where: short stacking energy: -102.363
Base-Backbone interact. energy: -0.382
local terms energy: -95.148073
where:
bonds (distance) C4'-P energy: -12.397
bonds (distance) P-C4' energy: -21.327
flat angles C4'-P-C4' energy: -18.979
flat angles P-C4'-P energy: -16.468
tors. eta vs tors. theta energy: -25.977
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 352
Temperature: 1.028571
Total energy: -345.546763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.546763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.592601 (E_RNA)
where:
Base-Base interactions energy: -249.759
where: short stacking energy: -101.133
Base-Backbone interact. energy: -0.089
local terms energy: -95.745061
where:
bonds (distance) C4'-P energy: -14.198
bonds (distance) P-C4' energy: -19.170
flat angles C4'-P-C4' energy: -20.620
flat angles P-C4'-P energy: -15.560
tors. eta vs tors. theta energy: -26.197
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: 352
Temperature: 1.092857
Total energy: -319.930756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.930756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.012619 (E_RNA)
where:
Base-Base interactions energy: -222.191
where: short stacking energy: -92.394
Base-Backbone interact. energy: -0.377
local terms energy: -97.444599
where:
bonds (distance) C4'-P energy: -22.826
bonds (distance) P-C4' energy: -17.865
flat angles C4'-P-C4' energy: -18.125
flat angles P-C4'-P energy: -16.306
tors. eta vs tors. theta energy: -22.323
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: 8
=====================================
Write number: 352
Temperature: 1.157143
Total energy: -310.520055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.520055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.618125 (E_RNA)
where:
Base-Base interactions energy: -217.434
where: short stacking energy: -83.133
Base-Backbone interact. energy: 0.065
local terms energy: -93.249237
where:
bonds (distance) C4'-P energy: -19.417
bonds (distance) P-C4' energy: -18.373
flat angles C4'-P-C4' energy: -19.204
flat angles P-C4'-P energy: -13.999
tors. eta vs tors. theta energy: -22.255
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: 352
Temperature: 1.221429
Total energy: -307.017732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.017732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.229643 (E_RNA)
where:
Base-Base interactions energy: -218.808
where: short stacking energy: -84.322
Base-Backbone interact. energy: 0.062
local terms energy: -88.483877
where:
bonds (distance) C4'-P energy: -18.284
bonds (distance) P-C4' energy: -14.603
flat angles C4'-P-C4' energy: -22.618
flat angles P-C4'-P energy: -14.308
tors. eta vs tors. theta energy: -18.671
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 352
Temperature: 1.285714
Total energy: -270.636021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.636021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.670906 (E_RNA)
where:
Base-Base interactions energy: -186.571
where: short stacking energy: -61.529
Base-Backbone interact. energy: -0.365
local terms energy: -83.734183
where:
bonds (distance) C4'-P energy: -17.739
bonds (distance) P-C4' energy: -22.229
flat angles C4'-P-C4' energy: -18.166
flat angles P-C4'-P energy: -10.185
tors. eta vs tors. theta energy: -15.415
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: 4
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -282.478446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.478446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.551176 (E_RNA)
where:
Base-Base interactions energy: -204.308
where: short stacking energy: -73.309
Base-Backbone interact. energy: 0.734
local terms energy: -78.977254
where:
bonds (distance) C4'-P energy: -17.747
bonds (distance) P-C4' energy: -13.665
flat angles C4'-P-C4' energy: -18.491
flat angles P-C4'-P energy: -9.253
tors. eta vs tors. theta energy: -19.821
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -352.507118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.507118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.507118 (E_RNA)
where:
Base-Base interactions energy: -248.736
where: short stacking energy: -94.850
Base-Backbone interact. energy: -0.406
local terms energy: -103.365268
where:
bonds (distance) C4'-P energy: -22.999
bonds (distance) P-C4' energy: -19.710
flat angles C4'-P-C4' energy: -19.558
flat angles P-C4'-P energy: -14.959
tors. eta vs tors. theta energy: -26.141
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 353
Temperature: 0.964286
Total energy: -346.841550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.841550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.042816 (E_RNA)
where:
Base-Base interactions energy: -242.360
where: short stacking energy: -92.556
Base-Backbone interact. energy: 0.437
local terms energy: -105.119438
where:
bonds (distance) C4'-P energy: -17.440
bonds (distance) P-C4' energy: -22.357
flat angles C4'-P-C4' energy: -23.519
flat angles P-C4'-P energy: -15.112
tors. eta vs tors. theta energy: -26.692
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: 7
=====================================
Write number: 353
Temperature: 1.028571
Total energy: -324.159053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.159053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.400610 (E_RNA)
where:
Base-Base interactions energy: -229.279
where: short stacking energy: -97.263
Base-Backbone interact. energy: -0.456
local terms energy: -94.665183
where:
bonds (distance) C4'-P energy: -17.753
bonds (distance) P-C4' energy: -17.663
flat angles C4'-P-C4' energy: -18.561
flat angles P-C4'-P energy: -16.434
tors. eta vs tors. theta energy: -24.254
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: 8
=====================================
Write number: 353
Temperature: 1.092857
Total energy: -310.775905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.775905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.851517 (E_RNA)
where:
Base-Base interactions energy: -211.679
where: short stacking energy: -84.025
Base-Backbone interact. energy: -0.555
local terms energy: -98.618142
where:
bonds (distance) C4'-P energy: -18.392
bonds (distance) P-C4' energy: -20.060
flat angles C4'-P-C4' energy: -22.619
flat angles P-C4'-P energy: -14.399
tors. eta vs tors. theta energy: -23.149
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 353
Temperature: 1.157143
Total energy: -318.928245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.928245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.263294 (E_RNA)
where:
Base-Base interactions energy: -225.227
where: short stacking energy: -100.216
Base-Backbone interact. energy: -1.345
local terms energy: -92.691214
where:
bonds (distance) C4'-P energy: -16.139
bonds (distance) P-C4' energy: -17.979
flat angles C4'-P-C4' energy: -20.078
flat angles P-C4'-P energy: -12.651
tors. eta vs tors. theta energy: -25.844
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: 6, replica: 5
=====================================
Write number: 353
Temperature: 1.221429
Total energy: -309.035624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.035624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.262954 (E_RNA)
where:
Base-Base interactions energy: -221.006
where: short stacking energy: -88.356
Base-Backbone interact. energy: -0.673
local terms energy: -87.583423
where:
bonds (distance) C4'-P energy: -17.625
bonds (distance) P-C4' energy: -18.325
flat angles C4'-P-C4' energy: -19.138
flat angles P-C4'-P energy: -10.656
tors. eta vs tors. theta energy: -21.839
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: 6
=====================================
Write number: 353
Temperature: 1.285714
Total energy: -279.676210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.676210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.425171 (E_RNA)
where:
Base-Base interactions energy: -203.619
where: short stacking energy: -75.628
Base-Backbone interact. energy: -1.194
local terms energy: -75.612465
where:
bonds (distance) C4'-P energy: -19.707
bonds (distance) P-C4' energy: -12.625
flat angles C4'-P-C4' energy: -14.312
flat angles P-C4'-P energy: -12.853
tors. eta vs tors. theta energy: -16.115
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -284.231008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.231008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.337806 (E_RNA)
where:
Base-Base interactions energy: -208.026
where: short stacking energy: -79.325
Base-Backbone interact. energy: -1.152
local terms energy: -75.159069
where:
bonds (distance) C4'-P energy: -13.014
bonds (distance) P-C4' energy: -13.276
flat angles C4'-P-C4' energy: -20.066
flat angles P-C4'-P energy: -9.454
tors. eta vs tors. theta energy: -19.350
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -349.611026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.611026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.611026 (E_RNA)
where:
Base-Base interactions energy: -244.283
where: short stacking energy: -99.405
Base-Backbone interact. energy: -0.705
local terms energy: -104.622320
where:
bonds (distance) C4'-P energy: -20.854
bonds (distance) P-C4' energy: -21.715
flat angles C4'-P-C4' energy: -22.011
flat angles P-C4'-P energy: -13.710
tors. eta vs tors. theta energy: -26.332
Dist. restrs. and SS energy: 0.000 (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: 354
Temperature: 0.964286
Total energy: -350.882916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.882916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.053021 (E_RNA)
where:
Base-Base interactions energy: -250.826
where: short stacking energy: -102.044
Base-Backbone interact. energy: -0.762
local terms energy: -99.465286
where:
bonds (distance) C4'-P energy: -21.508
bonds (distance) P-C4' energy: -18.880
flat angles C4'-P-C4' energy: -20.777
flat angles P-C4'-P energy: -12.041
tors. eta vs tors. theta energy: -26.259
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: 8
=====================================
Write number: 354
Temperature: 1.028571
Total energy: -322.799224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.799224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.169900 (E_RNA)
where:
Base-Base interactions energy: -222.043
where: short stacking energy: -89.611
Base-Backbone interact. energy: -0.806
local terms energy: -100.321201
where:
bonds (distance) C4'-P energy: -19.690
bonds (distance) P-C4' energy: -20.393
flat angles C4'-P-C4' energy: -18.701
flat angles P-C4'-P energy: -19.279
tors. eta vs tors. theta energy: -22.258
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: 4, replica: 7
=====================================
Write number: 354
Temperature: 1.092857
Total energy: -323.049307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.049307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.204873 (E_RNA)
where:
Base-Base interactions energy: -232.793
where: short stacking energy: -90.625
Base-Backbone interact. energy: -0.424
local terms energy: -89.987999
where:
bonds (distance) C4'-P energy: -19.165
bonds (distance) P-C4' energy: -18.550
flat angles C4'-P-C4' energy: -18.048
flat angles P-C4'-P energy: -9.850
tors. eta vs tors. theta energy: -24.376
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: 5
=====================================
Write number: 354
Temperature: 1.157143
Total energy: -322.587786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.587786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.603561 (E_RNA)
where:
Base-Base interactions energy: -229.029
where: short stacking energy: -85.985
Base-Backbone interact. energy: -0.873
local terms energy: -92.701518
where:
bonds (distance) C4'-P energy: -18.156
bonds (distance) P-C4' energy: -15.601
flat angles C4'-P-C4' energy: -19.430
flat angles P-C4'-P energy: -15.269
tors. eta vs tors. theta energy: -24.247
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 354
Temperature: 1.221429
Total energy: -312.630125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.630125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.751792 (E_RNA)
where:
Base-Base interactions energy: -220.878
where: short stacking energy: -89.972
Base-Backbone interact. energy: -0.439
local terms energy: -91.434057
where:
bonds (distance) C4'-P energy: -17.330
bonds (distance) P-C4' energy: -20.250
flat angles C4'-P-C4' energy: -20.025
flat angles P-C4'-P energy: -11.977
tors. eta vs tors. theta energy: -21.852
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: 6
=====================================
Write number: 354
Temperature: 1.285714
Total energy: -284.544533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.544533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.112063 (E_RNA)
where:
Base-Base interactions energy: -205.102
where: short stacking energy: -76.714
Base-Backbone interact. energy: -0.692
local terms energy: -79.318556
where:
bonds (distance) C4'-P energy: -19.502
bonds (distance) P-C4' energy: -21.201
flat angles C4'-P-C4' energy: -12.394
flat angles P-C4'-P energy: -7.396
tors. eta vs tors. theta energy: -18.826
Dist. restrs. and SS energy: 0.568 (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: 354
Temperature: 1.350000
Total energy: -291.273524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.273524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.451029 (E_RNA)
where:
Base-Base interactions energy: -212.705
where: short stacking energy: -81.683
Base-Backbone interact. energy: -1.096
local terms energy: -77.650227
where:
bonds (distance) C4'-P energy: -12.872
bonds (distance) P-C4' energy: -15.888
flat angles C4'-P-C4' energy: -18.203
flat angles P-C4'-P energy: -9.462
tors. eta vs tors. theta energy: -21.226
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -347.911443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.911443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.936376 (E_RNA)
where:
Base-Base interactions energy: -246.966
where: short stacking energy: -96.215
Base-Backbone interact. energy: 1.250
local terms energy: -102.220313
where:
bonds (distance) C4'-P energy: -19.903
bonds (distance) P-C4' energy: -18.339
flat angles C4'-P-C4' energy: -22.720
flat angles P-C4'-P energy: -14.745
tors. eta vs tors. theta energy: -26.513
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 355
Temperature: 0.964286
Total energy: -346.086693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.086693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.150657 (E_RNA)
where:
Base-Base interactions energy: -248.137
where: short stacking energy: -96.030
Base-Backbone interact. energy: -0.019
local terms energy: -97.994058
where:
bonds (distance) C4'-P energy: -17.029
bonds (distance) P-C4' energy: -20.588
flat angles C4'-P-C4' energy: -21.294
flat angles P-C4'-P energy: -14.411
tors. eta vs tors. theta energy: -24.672
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: 355
Temperature: 1.028571
Total energy: -314.165089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.165089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.337766 (E_RNA)
where:
Base-Base interactions energy: -219.323
where: short stacking energy: -78.483
Base-Backbone interact. energy: -0.239
local terms energy: -94.775747
where:
bonds (distance) C4'-P energy: -16.690
bonds (distance) P-C4' energy: -21.517
flat angles C4'-P-C4' energy: -21.986
flat angles P-C4'-P energy: -14.169
tors. eta vs tors. theta energy: -20.413
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 355
Temperature: 1.092857
Total energy: -328.555188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.555188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.647027 (E_RNA)
where:
Base-Base interactions energy: -234.379
where: short stacking energy: -100.319
Base-Backbone interact. energy: -1.112
local terms energy: -93.156170
where:
bonds (distance) C4'-P energy: -20.288
bonds (distance) P-C4' energy: -20.435
flat angles C4'-P-C4' energy: -17.351
flat angles P-C4'-P energy: -10.006
tors. eta vs tors. theta energy: -25.076
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 355
Temperature: 1.157143
Total energy: -311.273880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.273880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.438653 (E_RNA)
where:
Base-Base interactions energy: -215.246
where: short stacking energy: -90.845
Base-Backbone interact. energy: -0.275
local terms energy: -95.917726
where:
bonds (distance) C4'-P energy: -16.386
bonds (distance) P-C4' energy: -18.341
flat angles C4'-P-C4' energy: -19.782
flat angles P-C4'-P energy: -15.501
tors. eta vs tors. theta energy: -25.908
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 355
Temperature: 1.221429
Total energy: -299.369751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.369751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.504839 (E_RNA)
where:
Base-Base interactions energy: -224.150
where: short stacking energy: -84.581
Base-Backbone interact. energy: 0.391
local terms energy: -75.746051
where:
bonds (distance) C4'-P energy: -13.805
bonds (distance) P-C4' energy: -16.191
flat angles C4'-P-C4' energy: -13.644
flat angles P-C4'-P energy: -12.115
tors. eta vs tors. theta energy: -19.991
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 355
Temperature: 1.285714
Total energy: -282.636061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.636061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.685468 (E_RNA)
where:
Base-Base interactions energy: -199.668
where: short stacking energy: -71.502
Base-Backbone interact. energy: 3.934
local terms energy: -86.950640
where:
bonds (distance) C4'-P energy: -15.977
bonds (distance) P-C4' energy: -19.272
flat angles C4'-P-C4' energy: -19.663
flat angles P-C4'-P energy: -13.443
tors. eta vs tors. theta energy: -18.597
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: 355
Temperature: 1.350000
Total energy: -281.251527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.251527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.520926 (E_RNA)
where:
Base-Base interactions energy: -204.352
where: short stacking energy: -75.794
Base-Backbone interact. energy: 0.165
local terms energy: -77.334093
where:
bonds (distance) C4'-P energy: -14.498
bonds (distance) P-C4' energy: -14.954
flat angles C4'-P-C4' energy: -17.075
flat angles P-C4'-P energy: -12.679
tors. eta vs tors. theta energy: -18.127
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: 3
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -356.960266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.960266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.974006 (E_RNA)
where:
Base-Base interactions energy: -256.234
where: short stacking energy: -99.125
Base-Backbone interact. energy: -0.443
local terms energy: -100.296980
where:
bonds (distance) C4'-P energy: -22.279
bonds (distance) P-C4' energy: -18.343
flat angles C4'-P-C4' energy: -16.686
flat angles P-C4'-P energy: -17.096
tors. eta vs tors. theta energy: -25.894
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: 356
Temperature: 0.964286
Total energy: -349.958536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.958536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.973317 (E_RNA)
where:
Base-Base interactions energy: -251.750
where: short stacking energy: -102.876
Base-Backbone interact. energy: -0.374
local terms energy: -97.849143
where:
bonds (distance) C4'-P energy: -15.464
bonds (distance) P-C4' energy: -18.542
flat angles C4'-P-C4' energy: -21.418
flat angles P-C4'-P energy: -17.327
tors. eta vs tors. theta energy: -25.098
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 356
Temperature: 1.028571
Total energy: -317.351407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.351407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.426684 (E_RNA)
where:
Base-Base interactions energy: -226.357
where: short stacking energy: -86.534
Base-Backbone interact. energy: -0.788
local terms energy: -90.281917
where:
bonds (distance) C4'-P energy: -16.251
bonds (distance) P-C4' energy: -12.581
flat angles C4'-P-C4' energy: -19.216
flat angles P-C4'-P energy: -19.225
tors. eta vs tors. theta energy: -23.008
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: 8
=====================================
Write number: 356
Temperature: 1.092857
Total energy: -325.566738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.566738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.751980 (E_RNA)
where:
Base-Base interactions energy: -231.723
where: short stacking energy: -94.050
Base-Backbone interact. energy: -0.419
local terms energy: -93.609500
where:
bonds (distance) C4'-P energy: -15.645
bonds (distance) P-C4' energy: -20.554
flat angles C4'-P-C4' energy: -22.919
flat angles P-C4'-P energy: -11.565
tors. eta vs tors. theta energy: -22.926
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: 2
=====================================
Write number: 356
Temperature: 1.157143
Total energy: -320.919304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.919304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.938915 (E_RNA)
where:
Base-Base interactions energy: -238.986
where: short stacking energy: -89.252
Base-Backbone interact. energy: 0.574
local terms energy: -82.526588
where:
bonds (distance) C4'-P energy: -13.443
bonds (distance) P-C4' energy: -17.396
flat angles C4'-P-C4' energy: -17.736
flat angles P-C4'-P energy: -12.353
tors. eta vs tors. theta energy: -21.598
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 356
Temperature: 1.221429
Total energy: -307.286246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.286246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.475001 (E_RNA)
where:
Base-Base interactions energy: -218.689
where: short stacking energy: -81.858
Base-Backbone interact. energy: -0.288
local terms energy: -88.498154
where:
bonds (distance) C4'-P energy: -13.464
bonds (distance) P-C4' energy: -18.472
flat angles C4'-P-C4' energy: -21.464
flat angles P-C4'-P energy: -12.005
tors. eta vs tors. theta energy: -23.094
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 356
Temperature: 1.285714
Total energy: -300.611922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.611922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.620560 (E_RNA)
where:
Base-Base interactions energy: -208.964
where: short stacking energy: -84.234
Base-Backbone interact. energy: -0.509
local terms energy: -91.148194
where:
bonds (distance) C4'-P energy: -17.334
bonds (distance) P-C4' energy: -14.972
flat angles C4'-P-C4' energy: -21.930
flat angles P-C4'-P energy: -15.255
tors. eta vs tors. theta energy: -21.658
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -289.545382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.545382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.718591 (E_RNA)
where:
Base-Base interactions energy: -200.553
where: short stacking energy: -78.073
Base-Backbone interact. energy: -0.182
local terms energy: -88.983830
where:
bonds (distance) C4'-P energy: -22.200
bonds (distance) P-C4' energy: -18.119
flat angles C4'-P-C4' energy: -19.778
flat angles P-C4'-P energy: -10.481
tors. eta vs tors. theta energy: -18.405
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -357.819816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.819816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.838985 (E_RNA)
where:
Base-Base interactions energy: -250.819
where: short stacking energy: -100.921
Base-Backbone interact. energy: 0.602
local terms energy: -107.621918
where:
bonds (distance) C4'-P energy: -21.326
bonds (distance) P-C4' energy: -22.014
flat angles C4'-P-C4' energy: -20.076
flat angles P-C4'-P energy: -15.993
tors. eta vs tors. theta energy: -28.212
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: 1
=====================================
Write number: 357
Temperature: 0.964286
Total energy: -354.748711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.748711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.874739 (E_RNA)
where:
Base-Base interactions energy: -252.825
where: short stacking energy: -102.062
Base-Backbone interact. energy: 1.048
local terms energy: -103.097170
where:
bonds (distance) C4'-P energy: -19.367
bonds (distance) P-C4' energy: -21.074
flat angles C4'-P-C4' energy: -22.017
flat angles P-C4'-P energy: -15.670
tors. eta vs tors. theta energy: -24.969
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: 357
Temperature: 1.028571
Total energy: -323.684729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.684729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.912752 (E_RNA)
where:
Base-Base interactions energy: -222.691
where: short stacking energy: -96.728
Base-Backbone interact. energy: -0.566
local terms energy: -100.656003
where:
bonds (distance) C4'-P energy: -18.571
bonds (distance) P-C4' energy: -18.180
flat angles C4'-P-C4' energy: -21.110
flat angles P-C4'-P energy: -17.540
tors. eta vs tors. theta energy: -25.255
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: 2
=====================================
Write number: 357
Temperature: 1.092857
Total energy: -326.208803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.208803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.208803 (E_RNA)
where:
Base-Base interactions energy: -240.442
where: short stacking energy: -92.632
Base-Backbone interact. energy: -0.733
local terms energy: -85.033777
where:
bonds (distance) C4'-P energy: -14.994
bonds (distance) P-C4' energy: -18.346
flat angles C4'-P-C4' energy: -21.709
flat angles P-C4'-P energy: -5.530
tors. eta vs tors. theta energy: -24.456
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 357
Temperature: 1.157143
Total energy: -306.479176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.479176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.743072 (E_RNA)
where:
Base-Base interactions energy: -218.015
where: short stacking energy: -92.383
Base-Backbone interact. energy: -0.822
local terms energy: -87.906089
where:
bonds (distance) C4'-P energy: -15.515
bonds (distance) P-C4' energy: -15.466
flat angles C4'-P-C4' energy: -21.405
flat angles P-C4'-P energy: -13.157
tors. eta vs tors. theta energy: -22.363
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 357
Temperature: 1.221429
Total energy: -320.804687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.804687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.975770 (E_RNA)
where:
Base-Base interactions energy: -233.842
where: short stacking energy: -90.645
Base-Backbone interact. energy: -0.459
local terms energy: -86.675212
where:
bonds (distance) C4'-P energy: -20.677
bonds (distance) P-C4' energy: -16.599
flat angles C4'-P-C4' energy: -16.713
flat angles P-C4'-P energy: -12.043
tors. eta vs tors. theta energy: -20.644
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: 357
Temperature: 1.285714
Total energy: -294.782792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.782792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.824220 (E_RNA)
where:
Base-Base interactions energy: -205.328
where: short stacking energy: -76.470
Base-Backbone interact. energy: 1.381
local terms energy: -90.877135
where:
bonds (distance) C4'-P energy: -15.584
bonds (distance) P-C4' energy: -14.751
flat angles C4'-P-C4' energy: -19.720
flat angles P-C4'-P energy: -16.949
tors. eta vs tors. theta energy: -23.873
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: 4
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -274.434032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.434032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.673814 (E_RNA)
where:
Base-Base interactions energy: -202.603
where: short stacking energy: -80.034
Base-Backbone interact. energy: -0.565
local terms energy: -71.505260
where:
bonds (distance) C4'-P energy: -12.492
bonds (distance) P-C4' energy: -13.501
flat angles C4'-P-C4' energy: -18.823
flat angles P-C4'-P energy: -7.409
tors. eta vs tors. theta energy: -19.280
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -356.282992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.282992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.318000 (E_RNA)
where:
Base-Base interactions energy: -253.482
where: short stacking energy: -98.053
Base-Backbone interact. energy: -0.536
local terms energy: -102.299621
where:
bonds (distance) C4'-P energy: -18.073
bonds (distance) P-C4' energy: -19.682
flat angles C4'-P-C4' energy: -21.665
flat angles P-C4'-P energy: -16.592
tors. eta vs tors. theta energy: -26.288
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 358
Temperature: 0.964286
Total energy: -347.910812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.910812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.132041 (E_RNA)
where:
Base-Base interactions energy: -244.436
where: short stacking energy: -102.578
Base-Backbone interact. energy: -0.160
local terms energy: -103.535905
where:
bonds (distance) C4'-P energy: -18.032
bonds (distance) P-C4' energy: -22.510
flat angles C4'-P-C4' energy: -21.545
flat angles P-C4'-P energy: -15.223
tors. eta vs tors. theta energy: -26.226
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 358
Temperature: 1.028571
Total energy: -326.577937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.577937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.011202 (E_RNA)
where:
Base-Base interactions energy: -237.118
where: short stacking energy: -94.274
Base-Backbone interact. energy: -0.323
local terms energy: -89.569540
where:
bonds (distance) C4'-P energy: -18.854
bonds (distance) P-C4' energy: -21.891
flat angles C4'-P-C4' energy: -15.748
flat angles P-C4'-P energy: -11.504
tors. eta vs tors. theta energy: -21.572
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: 4, replica: 5
=====================================
Write number: 358
Temperature: 1.092857
Total energy: -314.912081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.912081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.209427 (E_RNA)
where:
Base-Base interactions energy: -226.252
where: short stacking energy: -86.999
Base-Backbone interact. energy: -0.756
local terms energy: -88.202256
where:
bonds (distance) C4'-P energy: -15.988
bonds (distance) P-C4' energy: -19.689
flat angles C4'-P-C4' energy: -18.206
flat angles P-C4'-P energy: -12.581
tors. eta vs tors. theta energy: -21.738
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 358
Temperature: 1.157143
Total energy: -297.547456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.547456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.705431 (E_RNA)
where:
Base-Base interactions energy: -213.037
where: short stacking energy: -81.003
Base-Backbone interact. energy: -0.405
local terms energy: -84.262725
where:
bonds (distance) C4'-P energy: -18.429
bonds (distance) P-C4' energy: -20.328
flat angles C4'-P-C4' energy: -13.218
flat angles P-C4'-P energy: -14.243
tors. eta vs tors. theta energy: -18.044
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 358
Temperature: 1.221429
Total energy: -297.233773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.233773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.458396 (E_RNA)
where:
Base-Base interactions energy: -217.308
where: short stacking energy: -87.652
Base-Backbone interact. energy: 0.375
local terms energy: -80.525018
where:
bonds (distance) C4'-P energy: -14.594
bonds (distance) P-C4' energy: -14.690
flat angles C4'-P-C4' energy: -16.803
flat angles P-C4'-P energy: -12.009
tors. eta vs tors. theta energy: -22.429
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 358
Temperature: 1.285714
Total energy: -303.548364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.548364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.700558 (E_RNA)
where:
Base-Base interactions energy: -222.933
where: short stacking energy: -85.850
Base-Backbone interact. energy: -0.356
local terms energy: -80.411809
where:
bonds (distance) C4'-P energy: -13.943
bonds (distance) P-C4' energy: -15.417
flat angles C4'-P-C4' energy: -22.178
flat angles P-C4'-P energy: -7.637
tors. eta vs tors. theta energy: -21.237
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -285.917770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.917770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.452807 (E_RNA)
where:
Base-Base interactions energy: -210.632
where: short stacking energy: -84.164
Base-Backbone interact. energy: -0.624
local terms energy: -75.196192
where:
bonds (distance) C4'-P energy: -11.753
bonds (distance) P-C4' energy: -10.995
flat angles C4'-P-C4' energy: -19.279
flat angles P-C4'-P energy: -13.980
tors. eta vs tors. theta energy: -19.189
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -350.943773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.943773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.980603 (E_RNA)
where:
Base-Base interactions energy: -254.679
where: short stacking energy: -97.434
Base-Backbone interact. energy: 1.623
local terms energy: -97.924717
where:
bonds (distance) C4'-P energy: -17.972
bonds (distance) P-C4' energy: -20.228
flat angles C4'-P-C4' energy: -20.691
flat angles P-C4'-P energy: -14.475
tors. eta vs tors. theta energy: -24.558
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: 359
Temperature: 0.964286
Total energy: -350.188597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.188597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.217981 (E_RNA)
where:
Base-Base interactions energy: -249.898
where: short stacking energy: -107.236
Base-Backbone interact. energy: 2.667
local terms energy: -102.986582
where:
bonds (distance) C4'-P energy: -18.556
bonds (distance) P-C4' energy: -21.728
flat angles C4'-P-C4' energy: -21.070
flat angles P-C4'-P energy: -14.376
tors. eta vs tors. theta energy: -27.257
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: 359
Temperature: 1.028571
Total energy: -330.885880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.885880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.902552 (E_RNA)
where:
Base-Base interactions energy: -234.445
where: short stacking energy: -100.144
Base-Backbone interact. energy: -1.159
local terms energy: -95.298021
where:
bonds (distance) C4'-P energy: -18.771
bonds (distance) P-C4' energy: -16.244
flat angles C4'-P-C4' energy: -21.427
flat angles P-C4'-P energy: -15.117
tors. eta vs tors. theta energy: -23.738
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: 6
=====================================
Write number: 359
Temperature: 1.092857
Total energy: -313.452136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.452136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.585302 (E_RNA)
where:
Base-Base interactions energy: -218.725
where: short stacking energy: -88.304
Base-Backbone interact. energy: -0.195
local terms energy: -94.664695
where:
bonds (distance) C4'-P energy: -15.721
bonds (distance) P-C4' energy: -19.510
flat angles C4'-P-C4' energy: -21.816
flat angles P-C4'-P energy: -14.018
tors. eta vs tors. theta energy: -23.599
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: 359
Temperature: 1.157143
Total energy: -305.936796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.936796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.062677 (E_RNA)
where:
Base-Base interactions energy: -211.352
where: short stacking energy: -87.520
Base-Backbone interact. energy: -1.215
local terms energy: -93.495702
where:
bonds (distance) C4'-P energy: -17.083
bonds (distance) P-C4' energy: -23.712
flat angles C4'-P-C4' energy: -17.906
flat angles P-C4'-P energy: -12.518
tors. eta vs tors. theta energy: -22.276
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 359
Temperature: 1.221429
Total energy: -318.354363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.354363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.463259 (E_RNA)
where:
Base-Base interactions energy: -230.537
where: short stacking energy: -93.357
Base-Backbone interact. energy: -0.328
local terms energy: -87.598603
where:
bonds (distance) C4'-P energy: -11.178
bonds (distance) P-C4' energy: -16.822
flat angles C4'-P-C4' energy: -22.246
flat angles P-C4'-P energy: -13.979
tors. eta vs tors. theta energy: -23.373
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: 7
=====================================
Write number: 359
Temperature: 1.285714
Total energy: -299.849244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.849244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.849244 (E_RNA)
where:
Base-Base interactions energy: -219.050
where: short stacking energy: -83.825
Base-Backbone interact. energy: -1.166
local terms energy: -79.632929
where:
bonds (distance) C4'-P energy: -18.556
bonds (distance) P-C4' energy: -11.838
flat angles C4'-P-C4' energy: -14.195
flat angles P-C4'-P energy: -14.958
tors. eta vs tors. theta energy: -20.086
Dist. restrs. and SS energy: 0.000 (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: 359
Temperature: 1.350000
Total energy: -286.757080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.757080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.806367 (E_RNA)
where:
Base-Base interactions energy: -213.299
where: short stacking energy: -81.520
Base-Backbone interact. energy: 0.332
local terms energy: -73.839847
where:
bonds (distance) C4'-P energy: -11.953
bonds (distance) P-C4' energy: -14.706
flat angles C4'-P-C4' energy: -16.862
flat angles P-C4'-P energy: -13.602
tors. eta vs tors. theta energy: -16.718
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: 1, replica: 3
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -345.130238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.130238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.183865 (E_RNA)
where:
Base-Base interactions energy: -244.539
where: short stacking energy: -98.802
Base-Backbone interact. energy: 0.550
local terms energy: -101.194580
where:
bonds (distance) C4'-P energy: -19.571
bonds (distance) P-C4' energy: -20.304
flat angles C4'-P-C4' energy: -22.022
flat angles P-C4'-P energy: -16.444
tors. eta vs tors. theta energy: -22.854
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 360
Temperature: 0.964286
Total energy: -350.253253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.253253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.351073 (E_RNA)
where:
Base-Base interactions energy: -249.157
where: short stacking energy: -101.616
Base-Backbone interact. energy: 0.680
local terms energy: -101.874185
where:
bonds (distance) C4'-P energy: -16.786
bonds (distance) P-C4' energy: -22.961
flat angles C4'-P-C4' energy: -21.562
flat angles P-C4'-P energy: -14.985
tors. eta vs tors. theta energy: -25.580
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: 2
=====================================
Write number: 360
Temperature: 1.028571
Total energy: -331.929704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.929704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.950325 (E_RNA)
where:
Base-Base interactions energy: -233.971
where: short stacking energy: -95.165
Base-Backbone interact. energy: -0.466
local terms energy: -97.512752
where:
bonds (distance) C4'-P energy: -17.584
bonds (distance) P-C4' energy: -20.830
flat angles C4'-P-C4' energy: -19.047
flat angles P-C4'-P energy: -14.523
tors. eta vs tors. theta energy: -25.527
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 360
Temperature: 1.092857
Total energy: -316.947320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.947320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.174188 (E_RNA)
where:
Base-Base interactions energy: -223.204
where: short stacking energy: -88.411
Base-Backbone interact. energy: -0.356
local terms energy: -93.613665
where:
bonds (distance) C4'-P energy: -17.319
bonds (distance) P-C4' energy: -19.594
flat angles C4'-P-C4' energy: -20.368
flat angles P-C4'-P energy: -12.009
tors. eta vs tors. theta energy: -24.323
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: 5, replica: 8
=====================================
Write number: 360
Temperature: 1.157143
Total energy: -322.896216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.896216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.024770 (E_RNA)
where:
Base-Base interactions energy: -241.418
where: short stacking energy: -99.651
Base-Backbone interact. energy: -0.905
local terms energy: -80.701402
where:
bonds (distance) C4'-P energy: -13.786
bonds (distance) P-C4' energy: -11.163
flat angles C4'-P-C4' energy: -21.257
flat angles P-C4'-P energy: -11.685
tors. eta vs tors. theta energy: -22.811
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: 360
Temperature: 1.221429
Total energy: -306.386397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.386397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.450738 (E_RNA)
where:
Base-Base interactions energy: -221.475
where: short stacking energy: -84.042
Base-Backbone interact. energy: -0.270
local terms energy: -84.705747
where:
bonds (distance) C4'-P energy: -15.385
bonds (distance) P-C4' energy: -16.581
flat angles C4'-P-C4' energy: -21.223
flat angles P-C4'-P energy: -11.007
tors. eta vs tors. theta energy: -20.509
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: 360
Temperature: 1.285714
Total energy: -291.510646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.510646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.614701 (E_RNA)
where:
Base-Base interactions energy: -207.239
where: short stacking energy: -82.943
Base-Backbone interact. energy: 0.754
local terms energy: -85.129356
where:
bonds (distance) C4'-P energy: -19.044
bonds (distance) P-C4' energy: -18.377
flat angles C4'-P-C4' energy: -16.662
flat angles P-C4'-P energy: -11.637
tors. eta vs tors. theta energy: -19.408
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: 8, replica: 7
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -267.919689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.919689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.948775 (E_RNA)
where:
Base-Base interactions energy: -195.182
where: short stacking energy: -71.374
Base-Backbone interact. energy: 0.363
local terms energy: -73.129162
where:
bonds (distance) C4'-P energy: -8.841
bonds (distance) P-C4' energy: -22.162
flat angles C4'-P-C4' energy: -13.508
flat angles P-C4'-P energy: -13.595
tors. eta vs tors. theta energy: -15.023
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: 1, replica: 3
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -357.868901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.868901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.015950 (E_RNA)
where:
Base-Base interactions energy: -256.776
where: short stacking energy: -104.746
Base-Backbone interact. energy: 0.409
local terms energy: -101.648888
where:
bonds (distance) C4'-P energy: -19.096
bonds (distance) P-C4' energy: -19.780
flat angles C4'-P-C4' energy: -21.066
flat angles P-C4'-P energy: -15.032
tors. eta vs tors. theta energy: -26.675
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: 1
=====================================
Write number: 361
Temperature: 0.964286
Total energy: -348.252400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.252400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.574483 (E_RNA)
where:
Base-Base interactions energy: -240.635
where: short stacking energy: -91.697
Base-Backbone interact. energy: -1.068
local terms energy: -106.871598
where:
bonds (distance) C4'-P energy: -21.853
bonds (distance) P-C4' energy: -19.893
flat angles C4'-P-C4' energy: -24.399
flat angles P-C4'-P energy: -16.161
tors. eta vs tors. theta energy: -24.566
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: 2
=====================================
Write number: 361
Temperature: 1.028571
Total energy: -319.127860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.127860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.296776 (E_RNA)
where:
Base-Base interactions energy: -225.874
where: short stacking energy: -82.750
Base-Backbone interact. energy: -0.207
local terms energy: -93.215773
where:
bonds (distance) C4'-P energy: -19.708
bonds (distance) P-C4' energy: -15.803
flat angles C4'-P-C4' energy: -17.640
flat angles P-C4'-P energy: -16.380
tors. eta vs tors. theta energy: -23.684
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 361
Temperature: 1.092857
Total energy: -316.725279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.725279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.772783 (E_RNA)
where:
Base-Base interactions energy: -226.548
where: short stacking energy: -89.081
Base-Backbone interact. energy: -1.188
local terms energy: -89.036543
where:
bonds (distance) C4'-P energy: -11.799
bonds (distance) P-C4' energy: -20.851
flat angles C4'-P-C4' energy: -16.327
flat angles P-C4'-P energy: -15.843
tors. eta vs tors. theta energy: -24.216
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: 6
=====================================
Write number: 361
Temperature: 1.157143
Total energy: -311.188650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.188650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.397870 (E_RNA)
where:
Base-Base interactions energy: -218.784
where: short stacking energy: -84.452
Base-Backbone interact. energy: -0.890
local terms energy: -91.723925
where:
bonds (distance) C4'-P energy: -19.633
bonds (distance) P-C4' energy: -12.946
flat angles C4'-P-C4' energy: -22.196
flat angles P-C4'-P energy: -12.959
tors. eta vs tors. theta energy: -23.990
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: 361
Temperature: 1.221429
Total energy: -304.472243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.472243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.537527 (E_RNA)
where:
Base-Base interactions energy: -215.434
where: short stacking energy: -76.834
Base-Backbone interact. energy: -0.441
local terms energy: -88.662657
where:
bonds (distance) C4'-P energy: -13.477
bonds (distance) P-C4' energy: -21.032
flat angles C4'-P-C4' energy: -21.200
flat angles P-C4'-P energy: -11.460
tors. eta vs tors. theta energy: -21.494
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: 5
=====================================
Write number: 361
Temperature: 1.285714
Total energy: -304.110973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.110973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.124044 (E_RNA)
where:
Base-Base interactions energy: -220.561
where: short stacking energy: -78.538
Base-Backbone interact. energy: -0.402
local terms energy: -83.161165
where:
bonds (distance) C4'-P energy: -14.822
bonds (distance) P-C4' energy: -18.111
flat angles C4'-P-C4' energy: -17.776
flat angles P-C4'-P energy: -11.964
tors. eta vs tors. theta energy: -20.488
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -278.958428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.958428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.099817 (E_RNA)
where:
Base-Base interactions energy: -203.079
where: short stacking energy: -77.399
Base-Backbone interact. energy: -0.274
local terms energy: -75.747377
where:
bonds (distance) C4'-P energy: -20.879
bonds (distance) P-C4' energy: -15.056
flat angles C4'-P-C4' energy: -15.665
flat angles P-C4'-P energy: -12.440
tors. eta vs tors. theta energy: -11.707
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -351.637984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.637984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.676881 (E_RNA)
where:
Base-Base interactions energy: -247.327
where: short stacking energy: -100.319
Base-Backbone interact. energy: 0.351
local terms energy: -104.701588
where:
bonds (distance) C4'-P energy: -21.131
bonds (distance) P-C4' energy: -20.556
flat angles C4'-P-C4' energy: -21.634
flat angles P-C4'-P energy: -17.141
tors. eta vs tors. theta energy: -24.240
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: 1
=====================================
Write number: 362
Temperature: 0.964286
Total energy: -348.780086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.780086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.821817 (E_RNA)
where:
Base-Base interactions energy: -249.715
where: short stacking energy: -101.799
Base-Backbone interact. energy: 0.164
local terms energy: -99.270624
where:
bonds (distance) C4'-P energy: -21.269
bonds (distance) P-C4' energy: -20.074
flat angles C4'-P-C4' energy: -21.125
flat angles P-C4'-P energy: -12.082
tors. eta vs tors. theta energy: -24.721
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 362
Temperature: 1.028571
Total energy: -320.358439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.358439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.533219 (E_RNA)
where:
Base-Base interactions energy: -232.467
where: short stacking energy: -87.651
Base-Backbone interact. energy: -0.662
local terms energy: -87.404454
where:
bonds (distance) C4'-P energy: -16.414
bonds (distance) P-C4' energy: -17.003
flat angles C4'-P-C4' energy: -18.209
flat angles P-C4'-P energy: -14.390
tors. eta vs tors. theta energy: -21.389
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: 2
=====================================
Write number: 362
Temperature: 1.092857
Total energy: -317.283768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.283768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.306276 (E_RNA)
where:
Base-Base interactions energy: -227.299
where: short stacking energy: -84.282
Base-Backbone interact. energy: -1.321
local terms energy: -88.686437
where:
bonds (distance) C4'-P energy: -13.361
bonds (distance) P-C4' energy: -18.005
flat angles C4'-P-C4' energy: -21.663
flat angles P-C4'-P energy: -14.482
tors. eta vs tors. theta energy: -21.174
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 362
Temperature: 1.157143
Total energy: -314.068415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.068415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.350925 (E_RNA)
where:
Base-Base interactions energy: -218.659
where: short stacking energy: -83.651
Base-Backbone interact. energy: -1.530
local terms energy: -94.162763
where:
bonds (distance) C4'-P energy: -16.353
bonds (distance) P-C4' energy: -17.036
flat angles C4'-P-C4' energy: -23.245
flat angles P-C4'-P energy: -13.860
tors. eta vs tors. theta energy: -23.669
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: 6
=====================================
Write number: 362
Temperature: 1.221429
Total energy: -300.006978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.006978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.127014 (E_RNA)
where:
Base-Base interactions energy: -213.882
where: short stacking energy: -83.105
Base-Backbone interact. energy: -0.700
local terms energy: -85.544940
where:
bonds (distance) C4'-P energy: -15.360
bonds (distance) P-C4' energy: -16.563
flat angles C4'-P-C4' energy: -20.139
flat angles P-C4'-P energy: -12.262
tors. eta vs tors. theta energy: -21.221
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 362
Temperature: 1.285714
Total energy: -292.698107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.698107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.739789 (E_RNA)
where:
Base-Base interactions energy: -216.695
where: short stacking energy: -87.471
Base-Backbone interact. energy: -0.154
local terms energy: -75.891488
where:
bonds (distance) C4'-P energy: -10.914
bonds (distance) P-C4' energy: -17.339
flat angles C4'-P-C4' energy: -15.136
flat angles P-C4'-P energy: -11.281
tors. eta vs tors. theta energy: -21.221
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: 362
Temperature: 1.350000
Total energy: -286.883847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.883847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.883847 (E_RNA)
where:
Base-Base interactions energy: -211.549
where: short stacking energy: -76.957
Base-Backbone interact. energy: 5.035
local terms energy: -80.369961
where:
bonds (distance) C4'-P energy: -14.251
bonds (distance) P-C4' energy: -13.738
flat angles C4'-P-C4' energy: -17.517
flat angles P-C4'-P energy: -15.728
tors. eta vs tors. theta energy: -19.136
Dist. restrs. and SS energy: 0.000 (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: 3
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -352.775353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.775353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.888770 (E_RNA)
where:
Base-Base interactions energy: -247.271
where: short stacking energy: -100.221
Base-Backbone interact. energy: 1.317
local terms energy: -106.934623
where:
bonds (distance) C4'-P energy: -20.925
bonds (distance) P-C4' energy: -19.694
flat angles C4'-P-C4' energy: -19.435
flat angles P-C4'-P energy: -17.072
tors. eta vs tors. theta energy: -29.809
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 363
Temperature: 0.964286
Total energy: -346.320347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.320347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.354005 (E_RNA)
where:
Base-Base interactions energy: -253.309
where: short stacking energy: -93.032
Base-Backbone interact. energy: -0.302
local terms energy: -92.743400
where:
bonds (distance) C4'-P energy: -19.618
bonds (distance) P-C4' energy: -15.905
flat angles C4'-P-C4' energy: -15.326
flat angles P-C4'-P energy: -14.557
tors. eta vs tors. theta energy: -27.337
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: 363
Temperature: 1.028571
Total energy: -332.176226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.176226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.227812 (E_RNA)
where:
Base-Base interactions energy: -240.304
where: short stacking energy: -95.885
Base-Backbone interact. energy: -0.396
local terms energy: -91.527685
where:
bonds (distance) C4'-P energy: -18.841
bonds (distance) P-C4' energy: -18.637
flat angles C4'-P-C4' energy: -19.092
flat angles P-C4'-P energy: -13.596
tors. eta vs tors. theta energy: -21.361
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: 363
Temperature: 1.092857
Total energy: -310.764997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.764997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.900457 (E_RNA)
where:
Base-Base interactions energy: -226.956
where: short stacking energy: -89.281
Base-Backbone interact. energy: -0.381
local terms energy: -83.563374
where:
bonds (distance) C4'-P energy: -15.473
bonds (distance) P-C4' energy: -17.297
flat angles C4'-P-C4' energy: -19.845
flat angles P-C4'-P energy: -10.118
tors. eta vs tors. theta energy: -20.831
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: 363
Temperature: 1.157143
Total energy: -315.535448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.535448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.693478 (E_RNA)
where:
Base-Base interactions energy: -223.211
where: short stacking energy: -91.077
Base-Backbone interact. energy: -0.396
local terms energy: -92.086511
where:
bonds (distance) C4'-P energy: -12.323
bonds (distance) P-C4' energy: -18.654
flat angles C4'-P-C4' energy: -20.985
flat angles P-C4'-P energy: -17.396
tors. eta vs tors. theta energy: -22.728
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 363
Temperature: 1.221429
Total energy: -312.014734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.014734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.251713 (E_RNA)
where:
Base-Base interactions energy: -223.738
where: short stacking energy: -83.502
Base-Backbone interact. energy: -0.184
local terms energy: -88.329790
where:
bonds (distance) C4'-P energy: -17.896
bonds (distance) P-C4' energy: -15.637
flat angles C4'-P-C4' energy: -19.116
flat angles P-C4'-P energy: -13.459
tors. eta vs tors. theta energy: -22.222
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 363
Temperature: 1.285714
Total energy: -287.411272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.411272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.540634 (E_RNA)
where:
Base-Base interactions energy: -201.691
where: short stacking energy: -73.931
Base-Backbone interact. energy: -2.023
local terms energy: -83.826418
where:
bonds (distance) C4'-P energy: -15.232
bonds (distance) P-C4' energy: -19.647
flat angles C4'-P-C4' energy: -17.508
flat angles P-C4'-P energy: -12.541
tors. eta vs tors. theta energy: -18.899
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: 363
Temperature: 1.350000
Total energy: -279.776252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.776252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.311781 (E_RNA)
where:
Base-Base interactions energy: -198.821
where: short stacking energy: -80.067
Base-Backbone interact. energy: -0.166
local terms energy: -81.324050
where:
bonds (distance) C4'-P energy: -12.918
bonds (distance) P-C4' energy: -13.451
flat angles C4'-P-C4' energy: -20.122
flat angles P-C4'-P energy: -13.647
tors. eta vs tors. theta energy: -21.186
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: 1, replica: 3
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -359.104910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.104910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.174420 (E_RNA)
where:
Base-Base interactions energy: -251.567
where: short stacking energy: -105.549
Base-Backbone interact. energy: -0.612
local terms energy: -106.995201
where:
bonds (distance) C4'-P energy: -22.063
bonds (distance) P-C4' energy: -21.788
flat angles C4'-P-C4' energy: -18.743
flat angles P-C4'-P energy: -17.311
tors. eta vs tors. theta energy: -27.091
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: 1
=====================================
Write number: 364
Temperature: 0.964286
Total energy: -350.595902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.595902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.645750 (E_RNA)
where:
Base-Base interactions energy: -252.252
where: short stacking energy: -100.960
Base-Backbone interact. energy: 2.233
local terms energy: -100.626487
where:
bonds (distance) C4'-P energy: -19.179
bonds (distance) P-C4' energy: -20.384
flat angles C4'-P-C4' energy: -21.110
flat angles P-C4'-P energy: -15.090
tors. eta vs tors. theta energy: -24.864
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 364
Temperature: 1.028571
Total energy: -339.836525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.836525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.023443 (E_RNA)
where:
Base-Base interactions energy: -240.372
where: short stacking energy: -93.015
Base-Backbone interact. energy: -1.287
local terms energy: -98.364941
where:
bonds (distance) C4'-P energy: -21.041
bonds (distance) P-C4' energy: -16.526
flat angles C4'-P-C4' energy: -21.504
flat angles P-C4'-P energy: -14.497
tors. eta vs tors. theta energy: -24.797
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 364
Temperature: 1.092857
Total energy: -338.169154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.169154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.169154 (E_RNA)
where:
Base-Base interactions energy: -246.734
where: short stacking energy: -98.228
Base-Backbone interact. energy: -0.353
local terms energy: -91.082007
where:
bonds (distance) C4'-P energy: -11.494
bonds (distance) P-C4' energy: -22.222
flat angles C4'-P-C4' energy: -19.832
flat angles P-C4'-P energy: -14.438
tors. eta vs tors. theta energy: -23.096
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 364
Temperature: 1.157143
Total energy: -318.575132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.575132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.621356 (E_RNA)
where:
Base-Base interactions energy: -230.878
where: short stacking energy: -85.024
Base-Backbone interact. energy: -0.452
local terms energy: -87.290808
where:
bonds (distance) C4'-P energy: -17.637
bonds (distance) P-C4' energy: -20.588
flat angles C4'-P-C4' energy: -14.741
flat angles P-C4'-P energy: -11.997
tors. eta vs tors. theta energy: -22.329
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: 4
=====================================
Write number: 364
Temperature: 1.221429
Total energy: -301.358309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.358309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.401355 (E_RNA)
where:
Base-Base interactions energy: -225.117
where: short stacking energy: -89.340
Base-Backbone interact. energy: 1.968
local terms energy: -78.252090
where:
bonds (distance) C4'-P energy: -16.953
bonds (distance) P-C4' energy: -10.190
flat angles C4'-P-C4' energy: -20.657
flat angles P-C4'-P energy: -9.975
tors. eta vs tors. theta energy: -20.478
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: 7
=====================================
Write number: 364
Temperature: 1.285714
Total energy: -286.467982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.467982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.656752 (E_RNA)
where:
Base-Base interactions energy: -212.485
where: short stacking energy: -81.112
Base-Backbone interact. energy: -0.359
local terms energy: -73.812578
where:
bonds (distance) C4'-P energy: -18.895
bonds (distance) P-C4' energy: -15.487
flat angles C4'-P-C4' energy: -14.413
flat angles P-C4'-P energy: -5.379
tors. eta vs tors. theta energy: -19.638
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -278.184077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.184077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.574482 (E_RNA)
where:
Base-Base interactions energy: -199.908
where: short stacking energy: -73.186
Base-Backbone interact. energy: 0.053
local terms energy: -78.719444
where:
bonds (distance) C4'-P energy: -17.409
bonds (distance) P-C4' energy: -13.541
flat angles C4'-P-C4' energy: -14.584
flat angles P-C4'-P energy: -14.099
tors. eta vs tors. theta energy: -19.088
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: 1, replica: 3
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -355.975251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.975251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.169564 (E_RNA)
where:
Base-Base interactions energy: -254.127
where: short stacking energy: -100.714
Base-Backbone interact. energy: -0.813
local terms energy: -101.229645
where:
bonds (distance) C4'-P energy: -22.912
bonds (distance) P-C4' energy: -19.725
flat angles C4'-P-C4' energy: -19.505
flat angles P-C4'-P energy: -14.917
tors. eta vs tors. theta energy: -24.170
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: 1
=====================================
Write number: 365
Temperature: 0.964286
Total energy: -348.821123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.821123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.937767 (E_RNA)
where:
Base-Base interactions energy: -241.944
where: short stacking energy: -99.201
Base-Backbone interact. energy: -0.191
local terms energy: -106.802487
where:
bonds (distance) C4'-P energy: -21.973
bonds (distance) P-C4' energy: -22.395
flat angles C4'-P-C4' energy: -20.167
flat angles P-C4'-P energy: -15.079
tors. eta vs tors. theta energy: -27.188
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: 365
Temperature: 1.028571
Total energy: -323.196935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.196935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.274632 (E_RNA)
where:
Base-Base interactions energy: -231.474
where: short stacking energy: -94.396
Base-Backbone interact. energy: -0.499
local terms energy: -91.301504
where:
bonds (distance) C4'-P energy: -11.843
bonds (distance) P-C4' energy: -16.617
flat angles C4'-P-C4' energy: -17.788
flat angles P-C4'-P energy: -19.344
tors. eta vs tors. theta energy: -25.710
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 365
Temperature: 1.092857
Total energy: -338.662702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.662702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.797713 (E_RNA)
where:
Base-Base interactions energy: -235.945
where: short stacking energy: -95.782
Base-Backbone interact. energy: -0.754
local terms energy: -102.098577
where:
bonds (distance) C4'-P energy: -18.640
bonds (distance) P-C4' energy: -21.191
flat angles C4'-P-C4' energy: -21.133
flat angles P-C4'-P energy: -15.290
tors. eta vs tors. theta energy: -25.845
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: 365
Temperature: 1.157143
Total energy: -323.007557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.007557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.400976 (E_RNA)
where:
Base-Base interactions energy: -228.999
where: short stacking energy: -92.178
Base-Backbone interact. energy: -0.674
local terms energy: -93.727848
where:
bonds (distance) C4'-P energy: -16.031
bonds (distance) P-C4' energy: -20.449
flat angles C4'-P-C4' energy: -20.212
flat angles P-C4'-P energy: -10.316
tors. eta vs tors. theta energy: -26.720
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 365
Temperature: 1.221429
Total energy: -311.447459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.447459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.685685 (E_RNA)
where:
Base-Base interactions energy: -222.051
where: short stacking energy: -82.156
Base-Backbone interact. energy: -0.806
local terms energy: -88.829021
where:
bonds (distance) C4'-P energy: -19.484
bonds (distance) P-C4' energy: -11.790
flat angles C4'-P-C4' energy: -21.314
flat angles P-C4'-P energy: -13.800
tors. eta vs tors. theta energy: -22.440
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 365
Temperature: 1.285714
Total energy: -315.164333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.164333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.222598 (E_RNA)
where:
Base-Base interactions energy: -226.902
where: short stacking energy: -86.207
Base-Backbone interact. energy: -0.678
local terms energy: -87.642639
where:
bonds (distance) C4'-P energy: -19.194
bonds (distance) P-C4' energy: -18.993
flat angles C4'-P-C4' energy: -18.493
flat angles P-C4'-P energy: -8.328
tors. eta vs tors. theta energy: -22.635
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -275.560194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.560194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.774657 (E_RNA)
where:
Base-Base interactions energy: -201.634
where: short stacking energy: -78.883
Base-Backbone interact. energy: -0.527
local terms energy: -73.613358
where:
bonds (distance) C4'-P energy: -12.122
bonds (distance) P-C4' energy: -17.636
flat angles C4'-P-C4' energy: -22.977
flat angles P-C4'-P energy: 0.711
tors. eta vs tors. theta energy: -21.589
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -353.739925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.739925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.798554 (E_RNA)
where:
Base-Base interactions energy: -256.968
where: short stacking energy: -101.775
Base-Backbone interact. energy: 0.241
local terms energy: -97.071629
where:
bonds (distance) C4'-P energy: -20.660
bonds (distance) P-C4' energy: -18.961
flat angles C4'-P-C4' energy: -22.904
flat angles P-C4'-P energy: -12.113
tors. eta vs tors. theta energy: -22.433
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 366
Temperature: 0.964286
Total energy: -343.171017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.171017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.354731 (E_RNA)
where:
Base-Base interactions energy: -242.675
where: short stacking energy: -89.476
Base-Backbone interact. energy: 0.192
local terms energy: -100.871824
where:
bonds (distance) C4'-P energy: -20.730
bonds (distance) P-C4' energy: -20.752
flat angles C4'-P-C4' energy: -21.439
flat angles P-C4'-P energy: -16.069
tors. eta vs tors. theta energy: -21.881
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 366
Temperature: 1.028571
Total energy: -326.720559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.720559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.871380 (E_RNA)
where:
Base-Base interactions energy: -237.003
where: short stacking energy: -98.155
Base-Backbone interact. energy: -1.117
local terms energy: -88.751771
where:
bonds (distance) C4'-P energy: -9.356
bonds (distance) P-C4' energy: -20.098
flat angles C4'-P-C4' energy: -22.156
flat angles P-C4'-P energy: -11.538
tors. eta vs tors. theta energy: -25.604
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: 8
=====================================
Write number: 366
Temperature: 1.092857
Total energy: -329.115982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.115982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.188473 (E_RNA)
where:
Base-Base interactions energy: -230.813
where: short stacking energy: -96.133
Base-Backbone interact. energy: -0.734
local terms energy: -97.641848
where:
bonds (distance) C4'-P energy: -15.430
bonds (distance) P-C4' energy: -21.695
flat angles C4'-P-C4' energy: -22.865
flat angles P-C4'-P energy: -14.167
tors. eta vs tors. theta energy: -23.484
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 366
Temperature: 1.157143
Total energy: -312.146050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.146050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.246896 (E_RNA)
where:
Base-Base interactions energy: -227.464
where: short stacking energy: -93.482
Base-Backbone interact. energy: 0.473
local terms energy: -85.255350
where:
bonds (distance) C4'-P energy: -17.974
bonds (distance) P-C4' energy: -18.903
flat angles C4'-P-C4' energy: -17.798
flat angles P-C4'-P energy: -8.161
tors. eta vs tors. theta energy: -22.420
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: 7
=====================================
Write number: 366
Temperature: 1.221429
Total energy: -304.099025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.099025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.219033 (E_RNA)
where:
Base-Base interactions energy: -222.822
where: short stacking energy: -84.382
Base-Backbone interact. energy: -0.687
local terms energy: -80.710020
where:
bonds (distance) C4'-P energy: -15.224
bonds (distance) P-C4' energy: -14.108
flat angles C4'-P-C4' energy: -17.490
flat angles P-C4'-P energy: -16.123
tors. eta vs tors. theta energy: -17.765
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 366
Temperature: 1.285714
Total energy: -298.439517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.439517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.505145 (E_RNA)
where:
Base-Base interactions energy: -214.963
where: short stacking energy: -74.851
Base-Backbone interact. energy: -1.295
local terms energy: -82.246836
where:
bonds (distance) C4'-P energy: -15.501
bonds (distance) P-C4' energy: -15.622
flat angles C4'-P-C4' energy: -20.240
flat angles P-C4'-P energy: -12.916
tors. eta vs tors. theta energy: -17.968
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -291.099812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.099812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.275415 (E_RNA)
where:
Base-Base interactions energy: -212.527
where: short stacking energy: -76.864
Base-Backbone interact. energy: -0.309
local terms energy: -78.439941
where:
bonds (distance) C4'-P energy: -15.703
bonds (distance) P-C4' energy: -13.563
flat angles C4'-P-C4' energy: -19.223
flat angles P-C4'-P energy: -8.766
tors. eta vs tors. theta energy: -21.185
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -353.092774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.092774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.130149 (E_RNA)
where:
Base-Base interactions energy: -251.315
where: short stacking energy: -106.444
Base-Backbone interact. energy: -0.328
local terms energy: -101.486984
where:
bonds (distance) C4'-P energy: -18.295
bonds (distance) P-C4' energy: -17.203
flat angles C4'-P-C4' energy: -24.579
flat angles P-C4'-P energy: -14.303
tors. eta vs tors. theta energy: -27.107
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: 367
Temperature: 0.964286
Total energy: -336.810182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.810182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.939635 (E_RNA)
where:
Base-Base interactions energy: -239.966
where: short stacking energy: -82.790
Base-Backbone interact. energy: -1.791
local terms energy: -95.182629
where:
bonds (distance) C4'-P energy: -18.839
bonds (distance) P-C4' energy: -19.580
flat angles C4'-P-C4' energy: -24.601
flat angles P-C4'-P energy: -14.090
tors. eta vs tors. theta energy: -18.072
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: 367
Temperature: 1.028571
Total energy: -324.697540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.697540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.761160 (E_RNA)
where:
Base-Base interactions energy: -229.007
where: short stacking energy: -92.878
Base-Backbone interact. energy: -0.909
local terms energy: -94.844831
where:
bonds (distance) C4'-P energy: -17.740
bonds (distance) P-C4' energy: -21.908
flat angles C4'-P-C4' energy: -23.674
flat angles P-C4'-P energy: -8.771
tors. eta vs tors. theta energy: -22.751
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 367
Temperature: 1.092857
Total energy: -323.871642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.871642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.905453 (E_RNA)
where:
Base-Base interactions energy: -222.054
where: short stacking energy: -79.034
Base-Backbone interact. energy: -0.671
local terms energy: -101.180181
where:
bonds (distance) C4'-P energy: -21.744
bonds (distance) P-C4' energy: -18.040
flat angles C4'-P-C4' energy: -18.926
flat angles P-C4'-P energy: -16.354
tors. eta vs tors. theta energy: -26.116
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 367
Temperature: 1.157143
Total energy: -312.207898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.207898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.269987 (E_RNA)
where:
Base-Base interactions energy: -226.089
where: short stacking energy: -84.751
Base-Backbone interact. energy: -0.370
local terms energy: -85.810763
where:
bonds (distance) C4'-P energy: -18.312
bonds (distance) P-C4' energy: -13.431
flat angles C4'-P-C4' energy: -21.099
flat angles P-C4'-P energy: -11.776
tors. eta vs tors. theta energy: -21.192
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 367
Temperature: 1.221429
Total energy: -303.316951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.316951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.587279 (E_RNA)
where:
Base-Base interactions energy: -217.945
where: short stacking energy: -90.524
Base-Backbone interact. energy: -0.699
local terms energy: -84.942795
where:
bonds (distance) C4'-P energy: -19.977
bonds (distance) P-C4' energy: -11.903
flat angles C4'-P-C4' energy: -19.818
flat angles P-C4'-P energy: -13.590
tors. eta vs tors. theta energy: -19.653
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: 367
Temperature: 1.285714
Total energy: -294.482257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.482257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.527980 (E_RNA)
where:
Base-Base interactions energy: -207.977
where: short stacking energy: -79.155
Base-Backbone interact. energy: 0.334
local terms energy: -86.885087
where:
bonds (distance) C4'-P energy: -17.187
bonds (distance) P-C4' energy: -20.614
flat angles C4'-P-C4' energy: -18.104
flat angles P-C4'-P energy: -11.129
tors. eta vs tors. theta energy: -19.852
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: 4
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -284.217624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.217624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.227670 (E_RNA)
where:
Base-Base interactions energy: -208.713
where: short stacking energy: -75.646
Base-Backbone interact. energy: -0.049
local terms energy: -75.465462
where:
bonds (distance) C4'-P energy: -16.574
bonds (distance) P-C4' energy: -15.284
flat angles C4'-P-C4' energy: -12.217
flat angles P-C4'-P energy: -11.564
tors. eta vs tors. theta energy: -19.826
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: 1
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -349.257218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.257218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.406130 (E_RNA)
where:
Base-Base interactions energy: -245.857
where: short stacking energy: -95.805
Base-Backbone interact. energy: -0.023
local terms energy: -103.526102
where:
bonds (distance) C4'-P energy: -22.750
bonds (distance) P-C4' energy: -19.112
flat angles C4'-P-C4' energy: -18.275
flat angles P-C4'-P energy: -16.404
tors. eta vs tors. theta energy: -26.984
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: 3
=====================================
Write number: 368
Temperature: 0.964286
Total energy: -346.455158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.455158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.635440 (E_RNA)
where:
Base-Base interactions energy: -250.315
where: short stacking energy: -102.268
Base-Backbone interact. energy: 0.057
local terms energy: -96.378271
where:
bonds (distance) C4'-P energy: -15.431
bonds (distance) P-C4' energy: -17.024
flat angles C4'-P-C4' energy: -20.491
flat angles P-C4'-P energy: -15.055
tors. eta vs tors. theta energy: -28.377
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: 5
=====================================
Write number: 368
Temperature: 1.028571
Total energy: -340.566773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.566773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.583317 (E_RNA)
where:
Base-Base interactions energy: -237.952
where: short stacking energy: -96.080
Base-Backbone interact. energy: -0.568
local terms energy: -102.063668
where:
bonds (distance) C4'-P energy: -15.733
bonds (distance) P-C4' energy: -22.004
flat angles C4'-P-C4' energy: -19.666
flat angles P-C4'-P energy: -17.710
tors. eta vs tors. theta energy: -26.951
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: 2
=====================================
Write number: 368
Temperature: 1.092857
Total energy: -335.282531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.282531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.325223 (E_RNA)
where:
Base-Base interactions energy: -237.803
where: short stacking energy: -94.250
Base-Backbone interact. energy: -0.825
local terms energy: -96.697716
where:
bonds (distance) C4'-P energy: -12.952
bonds (distance) P-C4' energy: -22.209
flat angles C4'-P-C4' energy: -16.872
flat angles P-C4'-P energy: -16.738
tors. eta vs tors. theta energy: -27.928
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: 8
=====================================
Write number: 368
Temperature: 1.157143
Total energy: -314.141269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.141269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.483537 (E_RNA)
where:
Base-Base interactions energy: -219.100
where: short stacking energy: -88.345
Base-Backbone interact. energy: -1.112
local terms energy: -94.270907
where:
bonds (distance) C4'-P energy: -18.719
bonds (distance) P-C4' energy: -15.690
flat angles C4'-P-C4' energy: -21.418
flat angles P-C4'-P energy: -13.797
tors. eta vs tors. theta energy: -24.648
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: 6, replica: 6
=====================================
Write number: 368
Temperature: 1.221429
Total energy: -320.497161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.497161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.600917 (E_RNA)
where:
Base-Base interactions energy: -228.911
where: short stacking energy: -89.721
Base-Backbone interact. energy: -0.156
local terms energy: -91.533356
where:
bonds (distance) C4'-P energy: -9.846
bonds (distance) P-C4' energy: -21.108
flat angles C4'-P-C4' energy: -22.945
flat angles P-C4'-P energy: -14.896
tors. eta vs tors. theta energy: -22.738
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: 368
Temperature: 1.285714
Total energy: -282.714405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.714405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.955543 (E_RNA)
where:
Base-Base interactions energy: -194.025
where: short stacking energy: -86.593
Base-Backbone interact. energy: -1.110
local terms energy: -87.820646
where:
bonds (distance) C4'-P energy: -15.786
bonds (distance) P-C4' energy: -19.412
flat angles C4'-P-C4' energy: -16.178
flat angles P-C4'-P energy: -16.332
tors. eta vs tors. theta energy: -20.114
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -287.379820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.379820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.476115 (E_RNA)
where:
Base-Base interactions energy: -209.402
where: short stacking energy: -76.636
Base-Backbone interact. energy: -1.145
local terms energy: -76.928833
where:
bonds (distance) C4'-P energy: -8.013
bonds (distance) P-C4' energy: -20.093
flat angles C4'-P-C4' energy: -15.765
flat angles P-C4'-P energy: -12.366
tors. eta vs tors. theta energy: -20.691
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -351.318738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.318738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.411770 (E_RNA)
where:
Base-Base interactions energy: -249.960
where: short stacking energy: -97.805
Base-Backbone interact. energy: 0.451
local terms energy: -101.902370
where:
bonds (distance) C4'-P energy: -18.449
bonds (distance) P-C4' energy: -19.965
flat angles C4'-P-C4' energy: -22.581
flat angles P-C4'-P energy: -15.455
tors. eta vs tors. theta energy: -25.452
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: 369
Temperature: 0.964286
Total energy: -349.506500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.506500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.596494 (E_RNA)
where:
Base-Base interactions energy: -245.540
where: short stacking energy: -96.826
Base-Backbone interact. energy: 0.147
local terms energy: -104.203456
where:
bonds (distance) C4'-P energy: -21.005
bonds (distance) P-C4' energy: -21.082
flat angles C4'-P-C4' energy: -22.890
flat angles P-C4'-P energy: -13.152
tors. eta vs tors. theta energy: -26.074
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 369
Temperature: 1.028571
Total energy: -336.058434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.058434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.058434 (E_RNA)
where:
Base-Base interactions energy: -236.456
where: short stacking energy: -89.442
Base-Backbone interact. energy: 0.288
local terms energy: -99.890171
where:
bonds (distance) C4'-P energy: -20.883
bonds (distance) P-C4' energy: -20.013
flat angles C4'-P-C4' energy: -20.114
flat angles P-C4'-P energy: -16.031
tors. eta vs tors. theta energy: -22.850
Dist. restrs. and SS energy: 0.000 (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: 369
Temperature: 1.092857
Total energy: -334.351942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.351942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.476970 (E_RNA)
where:
Base-Base interactions energy: -241.854
where: short stacking energy: -95.103
Base-Backbone interact. energy: -0.377
local terms energy: -92.246098
where:
bonds (distance) C4'-P energy: -21.948
bonds (distance) P-C4' energy: -20.101
flat angles C4'-P-C4' energy: -14.280
flat angles P-C4'-P energy: -13.627
tors. eta vs tors. theta energy: -22.290
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: 8
=====================================
Write number: 369
Temperature: 1.157143
Total energy: -309.758157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.758157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.858616 (E_RNA)
where:
Base-Base interactions energy: -225.731
where: short stacking energy: -92.026
Base-Backbone interact. energy: -0.657
local terms energy: -83.470753
where:
bonds (distance) C4'-P energy: -8.374
bonds (distance) P-C4' energy: -19.814
flat angles C4'-P-C4' energy: -19.437
flat angles P-C4'-P energy: -13.465
tors. eta vs tors. theta energy: -22.380
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: 6
=====================================
Write number: 369
Temperature: 1.221429
Total energy: -317.838831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.838831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.896027 (E_RNA)
where:
Base-Base interactions energy: -230.591
where: short stacking energy: -91.477
Base-Backbone interact. energy: -0.513
local terms energy: -86.792015
where:
bonds (distance) C4'-P energy: -15.228
bonds (distance) P-C4' energy: -16.799
flat angles C4'-P-C4' energy: -20.416
flat angles P-C4'-P energy: -11.431
tors. eta vs tors. theta energy: -22.918
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 369
Temperature: 1.285714
Total energy: -308.156994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.156994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.348966 (E_RNA)
where:
Base-Base interactions energy: -219.824
where: short stacking energy: -86.498
Base-Backbone interact. energy: -0.506
local terms energy: -88.018316
where:
bonds (distance) C4'-P energy: -19.969
bonds (distance) P-C4' energy: -18.474
flat angles C4'-P-C4' energy: -19.734
flat angles P-C4'-P energy: -9.783
tors. eta vs tors. theta energy: -20.059
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -295.801314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.801314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.804643 (E_RNA)
where:
Base-Base interactions energy: -209.874
where: short stacking energy: -85.554
Base-Backbone interact. energy: -0.387
local terms energy: -85.544440
where:
bonds (distance) C4'-P energy: -16.627
bonds (distance) P-C4' energy: -14.376
flat angles C4'-P-C4' energy: -18.660
flat angles P-C4'-P energy: -14.417
tors. eta vs tors. theta energy: -21.464
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -357.691201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.691201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.701485 (E_RNA)
where:
Base-Base interactions energy: -260.269
where: short stacking energy: -102.937
Base-Backbone interact. energy: -0.293
local terms energy: -97.138973
where:
bonds (distance) C4'-P energy: -18.462
bonds (distance) P-C4' energy: -16.998
flat angles C4'-P-C4' energy: -23.021
flat angles P-C4'-P energy: -14.598
tors. eta vs tors. theta energy: -24.059
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: 3
=====================================
Write number: 370
Temperature: 0.964286
Total energy: -342.458418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.458418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.523554 (E_RNA)
where:
Base-Base interactions energy: -246.939
where: short stacking energy: -97.562
Base-Backbone interact. energy: -0.244
local terms energy: -95.340886
where:
bonds (distance) C4'-P energy: -19.119
bonds (distance) P-C4' energy: -20.323
flat angles C4'-P-C4' energy: -17.803
flat angles P-C4'-P energy: -14.310
tors. eta vs tors. theta energy: -23.786
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: 370
Temperature: 1.028571
Total energy: -332.812274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.812274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.018263 (E_RNA)
where:
Base-Base interactions energy: -233.991
where: short stacking energy: -98.258
Base-Backbone interact. energy: -0.558
local terms energy: -98.469398
where:
bonds (distance) C4'-P energy: -22.621
bonds (distance) P-C4' energy: -21.535
flat angles C4'-P-C4' energy: -17.876
flat angles P-C4'-P energy: -9.919
tors. eta vs tors. theta energy: -26.519
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: 5
=====================================
Write number: 370
Temperature: 1.092857
Total energy: -314.049348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.049348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.179553 (E_RNA)
where:
Base-Base interactions energy: -225.495
where: short stacking energy: -89.826
Base-Backbone interact. energy: 0.483
local terms energy: -89.168027
where:
bonds (distance) C4'-P energy: -17.686
bonds (distance) P-C4' energy: -20.884
flat angles C4'-P-C4' energy: -19.855
flat angles P-C4'-P energy: -11.707
tors. eta vs tors. theta energy: -19.037
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 370
Temperature: 1.157143
Total energy: -312.939967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.939967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.951746 (E_RNA)
where:
Base-Base interactions energy: -226.175
where: short stacking energy: -85.566
Base-Backbone interact. energy: -0.525
local terms energy: -86.251601
where:
bonds (distance) C4'-P energy: -21.219
bonds (distance) P-C4' energy: -11.483
flat angles C4'-P-C4' energy: -17.989
flat angles P-C4'-P energy: -13.247
tors. eta vs tors. theta energy: -22.313
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: 370
Temperature: 1.221429
Total energy: -313.445434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.445434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.718974 (E_RNA)
where:
Base-Base interactions energy: -221.145
where: short stacking energy: -82.772
Base-Backbone interact. energy: 0.333
local terms energy: -92.906756
where:
bonds (distance) C4'-P energy: -14.230
bonds (distance) P-C4' energy: -22.768
flat angles C4'-P-C4' energy: -19.521
flat angles P-C4'-P energy: -12.871
tors. eta vs tors. theta energy: -23.517
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: 7
=====================================
Write number: 370
Temperature: 1.285714
Total energy: -306.226250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.226250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.347111 (E_RNA)
where:
Base-Base interactions energy: -219.603
where: short stacking energy: -93.290
Base-Backbone interact. energy: -0.767
local terms energy: -85.977157
where:
bonds (distance) C4'-P energy: -19.459
bonds (distance) P-C4' energy: -12.114
flat angles C4'-P-C4' energy: -21.053
flat angles P-C4'-P energy: -10.492
tors. eta vs tors. theta energy: -22.858
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -286.634005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.634005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.770993 (E_RNA)
where:
Base-Base interactions energy: -214.851
where: short stacking energy: -85.009
Base-Backbone interact. energy: -0.324
local terms energy: -71.595408
where:
bonds (distance) C4'-P energy: -10.141
bonds (distance) P-C4' energy: -19.582
flat angles C4'-P-C4' energy: -15.186
flat angles P-C4'-P energy: -7.774
tors. eta vs tors. theta energy: -18.912
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: 1, replica: 1
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -357.121054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.121054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.163610 (E_RNA)
where:
Base-Base interactions energy: -263.762
where: short stacking energy: -99.410
Base-Backbone interact. energy: 0.618
local terms energy: -94.019301
where:
bonds (distance) C4'-P energy: -16.867
bonds (distance) P-C4' energy: -21.464
flat angles C4'-P-C4' energy: -22.846
flat angles P-C4'-P energy: -9.342
tors. eta vs tors. theta energy: -23.500
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 371
Temperature: 0.964286
Total energy: -356.314669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.314669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.466893 (E_RNA)
where:
Base-Base interactions energy: -261.567
where: short stacking energy: -97.240
Base-Backbone interact. energy: -0.459
local terms energy: -94.440506
where:
bonds (distance) C4'-P energy: -15.618
bonds (distance) P-C4' energy: -19.657
flat angles C4'-P-C4' energy: -18.921
flat angles P-C4'-P energy: -14.468
tors. eta vs tors. theta energy: -25.776
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: 2
=====================================
Write number: 371
Temperature: 1.028571
Total energy: -332.402372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.402372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.591207 (E_RNA)
where:
Base-Base interactions energy: -241.302
where: short stacking energy: -94.396
Base-Backbone interact. energy: -0.168
local terms energy: -91.121588
where:
bonds (distance) C4'-P energy: -17.517
bonds (distance) P-C4' energy: -12.662
flat angles C4'-P-C4' energy: -18.837
flat angles P-C4'-P energy: -16.084
tors. eta vs tors. theta energy: -26.021
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: 8
=====================================
Write number: 371
Temperature: 1.092857
Total energy: -331.595346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.595346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.632426 (E_RNA)
where:
Base-Base interactions energy: -230.815
where: short stacking energy: -90.305
Base-Backbone interact. energy: -0.795
local terms energy: -100.022242
where:
bonds (distance) C4'-P energy: -19.108
bonds (distance) P-C4' energy: -22.581
flat angles C4'-P-C4' energy: -19.320
flat angles P-C4'-P energy: -14.901
tors. eta vs tors. theta energy: -24.112
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: 371
Temperature: 1.157143
Total energy: -315.793054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.793054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.915676 (E_RNA)
where:
Base-Base interactions energy: -218.094
where: short stacking energy: -87.376
Base-Backbone interact. energy: -0.547
local terms energy: -97.274735
where:
bonds (distance) C4'-P energy: -21.301
bonds (distance) P-C4' energy: -17.509
flat angles C4'-P-C4' energy: -18.144
flat angles P-C4'-P energy: -17.492
tors. eta vs tors. theta energy: -22.829
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: 6
=====================================
Write number: 371
Temperature: 1.221429
Total energy: -308.679638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.679638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.919079 (E_RNA)
where:
Base-Base interactions energy: -209.894
where: short stacking energy: -79.585
Base-Backbone interact. energy: -0.816
local terms energy: -98.208691
where:
bonds (distance) C4'-P energy: -19.297
bonds (distance) P-C4' energy: -21.318
flat angles C4'-P-C4' energy: -22.634
flat angles P-C4'-P energy: -11.689
tors. eta vs tors. theta energy: -23.271
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 371
Temperature: 1.285714
Total energy: -293.265341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.265341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.321595 (E_RNA)
where:
Base-Base interactions energy: -209.435
where: short stacking energy: -74.588
Base-Backbone interact. energy: -0.438
local terms energy: -83.449339
where:
bonds (distance) C4'-P energy: -16.159
bonds (distance) P-C4' energy: -14.980
flat angles C4'-P-C4' energy: -20.077
flat angles P-C4'-P energy: -13.168
tors. eta vs tors. theta energy: -19.065
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -292.367370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.367370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.714269 (E_RNA)
where:
Base-Base interactions energy: -211.938
where: short stacking energy: -74.657
Base-Backbone interact. energy: -1.120
local terms energy: -79.656203
where:
bonds (distance) C4'-P energy: -15.376
bonds (distance) P-C4' energy: -18.473
flat angles C4'-P-C4' energy: -12.300
flat angles P-C4'-P energy: -14.535
tors. eta vs tors. theta energy: -18.972
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -353.120188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.120188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.164914 (E_RNA)
where:
Base-Base interactions energy: -256.664
where: short stacking energy: -100.386
Base-Backbone interact. energy: 1.317
local terms energy: -97.818272
where:
bonds (distance) C4'-P energy: -17.710
bonds (distance) P-C4' energy: -20.239
flat angles C4'-P-C4' energy: -21.388
flat angles P-C4'-P energy: -13.453
tors. eta vs tors. theta energy: -25.028
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: 372
Temperature: 0.964286
Total energy: -349.128949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.128949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.295925 (E_RNA)
where:
Base-Base interactions energy: -243.112
where: short stacking energy: -95.168
Base-Backbone interact. energy: 0.085
local terms energy: -106.268972
where:
bonds (distance) C4'-P energy: -17.489
bonds (distance) P-C4' energy: -25.655
flat angles C4'-P-C4' energy: -22.495
flat angles P-C4'-P energy: -16.944
tors. eta vs tors. theta energy: -23.686
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 372
Temperature: 1.028571
Total energy: -335.600734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.600734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.800306 (E_RNA)
where:
Base-Base interactions energy: -238.301
where: short stacking energy: -97.100
Base-Backbone interact. energy: 0.615
local terms energy: -98.114403
where:
bonds (distance) C4'-P energy: -21.351
bonds (distance) P-C4' energy: -22.313
flat angles C4'-P-C4' energy: -19.244
flat angles P-C4'-P energy: -14.272
tors. eta vs tors. theta energy: -20.934
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: 8
=====================================
Write number: 372
Temperature: 1.092857
Total energy: -322.126333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.126333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.336560 (E_RNA)
where:
Base-Base interactions energy: -227.556
where: short stacking energy: -96.693
Base-Backbone interact. energy: -0.667
local terms energy: -94.113342
where:
bonds (distance) C4'-P energy: -15.190
bonds (distance) P-C4' energy: -20.918
flat angles C4'-P-C4' energy: -19.508
flat angles P-C4'-P energy: -13.824
tors. eta vs tors. theta energy: -24.674
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 372
Temperature: 1.157143
Total energy: -327.117666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.117666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.184691 (E_RNA)
where:
Base-Base interactions energy: -232.734
where: short stacking energy: -92.557
Base-Backbone interact. energy: -0.404
local terms energy: -94.046934
where:
bonds (distance) C4'-P energy: -20.210
bonds (distance) P-C4' energy: -18.769
flat angles C4'-P-C4' energy: -15.904
flat angles P-C4'-P energy: -15.443
tors. eta vs tors. theta energy: -23.721
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: 372
Temperature: 1.221429
Total energy: -300.934199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.934199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.953963 (E_RNA)
where:
Base-Base interactions energy: -213.992
where: short stacking energy: -75.952
Base-Backbone interact. energy: -0.337
local terms energy: -86.624987
where:
bonds (distance) C4'-P energy: -11.701
bonds (distance) P-C4' energy: -20.570
flat angles C4'-P-C4' energy: -20.883
flat angles P-C4'-P energy: -14.556
tors. eta vs tors. theta energy: -18.914
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: 372
Temperature: 1.285714
Total energy: -288.029533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.029533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.245730 (E_RNA)
where:
Base-Base interactions energy: -206.712
where: short stacking energy: -81.723
Base-Backbone interact. energy: -0.982
local terms energy: -81.551129
where:
bonds (distance) C4'-P energy: -13.042
bonds (distance) P-C4' energy: -12.293
flat angles C4'-P-C4' energy: -21.541
flat angles P-C4'-P energy: -12.185
tors. eta vs tors. theta energy: -22.490
Dist. restrs. and SS energy: 1.216 (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: 7
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -284.996112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.996112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.115949 (E_RNA)
where:
Base-Base interactions energy: -206.107
where: short stacking energy: -77.123
Base-Backbone interact. energy: -1.706
local terms energy: -77.303000
where:
bonds (distance) C4'-P energy: -14.227
bonds (distance) P-C4' energy: -16.617
flat angles C4'-P-C4' energy: -18.973
flat angles P-C4'-P energy: -14.643
tors. eta vs tors. theta energy: -12.842
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -359.986767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.986767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.210258 (E_RNA)
where:
Base-Base interactions energy: -257.025
where: short stacking energy: -98.938
Base-Backbone interact. energy: -0.852
local terms energy: -102.333219
where:
bonds (distance) C4'-P energy: -16.520
bonds (distance) P-C4' energy: -23.215
flat angles C4'-P-C4' energy: -20.739
flat angles P-C4'-P energy: -15.707
tors. eta vs tors. theta energy: -26.153
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 373
Temperature: 0.964286
Total energy: -348.490810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.490810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.522956 (E_RNA)
where:
Base-Base interactions energy: -246.765
where: short stacking energy: -100.301
Base-Backbone interact. energy: -0.267
local terms energy: -101.491080
where:
bonds (distance) C4'-P energy: -20.197
bonds (distance) P-C4' energy: -20.055
flat angles C4'-P-C4' energy: -19.904
flat angles P-C4'-P energy: -14.884
tors. eta vs tors. theta energy: -26.452
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 373
Temperature: 1.028571
Total energy: -349.518282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.518282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.606201 (E_RNA)
where:
Base-Base interactions energy: -245.464
where: short stacking energy: -105.955
Base-Backbone interact. energy: -0.440
local terms energy: -103.702434
where:
bonds (distance) C4'-P energy: -21.147
bonds (distance) P-C4' energy: -19.765
flat angles C4'-P-C4' energy: -18.229
flat angles P-C4'-P energy: -16.784
tors. eta vs tors. theta energy: -27.777
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 373
Temperature: 1.092857
Total energy: -325.533340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.533340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.562051 (E_RNA)
where:
Base-Base interactions energy: -242.667
where: short stacking energy: -94.412
Base-Backbone interact. energy: 0.770
local terms energy: -83.665166
where:
bonds (distance) C4'-P energy: -18.822
bonds (distance) P-C4' energy: -13.389
flat angles C4'-P-C4' energy: -15.143
flat angles P-C4'-P energy: -12.729
tors. eta vs tors. theta energy: -23.582
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 373
Temperature: 1.157143
Total energy: -317.691643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.691643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.897050 (E_RNA)
where:
Base-Base interactions energy: -224.909
where: short stacking energy: -85.649
Base-Backbone interact. energy: -1.179
local terms energy: -91.808939
where:
bonds (distance) C4'-P energy: -21.425
bonds (distance) P-C4' energy: -22.195
flat angles C4'-P-C4' energy: -19.467
flat angles P-C4'-P energy: -10.718
tors. eta vs tors. theta energy: -18.005
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: 373
Temperature: 1.221429
Total energy: -311.199775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.199775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.345793 (E_RNA)
where:
Base-Base interactions energy: -220.226
where: short stacking energy: -86.080
Base-Backbone interact. energy: -0.288
local terms energy: -90.831658
where:
bonds (distance) C4'-P energy: -18.688
bonds (distance) P-C4' energy: -22.628
flat angles C4'-P-C4' energy: -14.153
flat angles P-C4'-P energy: -10.685
tors. eta vs tors. theta energy: -24.677
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: 373
Temperature: 1.285714
Total energy: -296.215733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.215733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.226020 (E_RNA)
where:
Base-Base interactions energy: -218.691
where: short stacking energy: -79.792
Base-Backbone interact. energy: 0.067
local terms energy: -77.602315
where:
bonds (distance) C4'-P energy: -13.360
bonds (distance) P-C4' energy: -19.595
flat angles C4'-P-C4' energy: -14.937
flat angles P-C4'-P energy: -11.910
tors. eta vs tors. theta energy: -17.800
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: 373
Temperature: 1.350000
Total energy: -292.854501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.854501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.971130 (E_RNA)
where:
Base-Base interactions energy: -214.182
where: short stacking energy: -80.138
Base-Backbone interact. energy: -0.397
local terms energy: -78.391932
where:
bonds (distance) C4'-P energy: -11.116
bonds (distance) P-C4' energy: -18.822
flat angles C4'-P-C4' energy: -19.418
flat angles P-C4'-P energy: -8.907
tors. eta vs tors. theta energy: -20.130
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: 1
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -363.186450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.186450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.290586 (E_RNA)
where:
Base-Base interactions energy: -254.104
where: short stacking energy: -97.610
Base-Backbone interact. energy: -0.866
local terms energy: -108.320949
where:
bonds (distance) C4'-P energy: -21.723
bonds (distance) P-C4' energy: -20.614
flat angles C4'-P-C4' energy: -24.186
flat angles P-C4'-P energy: -16.073
tors. eta vs tors. theta energy: -25.725
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: 2
=====================================
Write number: 374
Temperature: 0.964286
Total energy: -342.571067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.571067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.624674 (E_RNA)
where:
Base-Base interactions energy: -248.191
where: short stacking energy: -96.971
Base-Backbone interact. energy: -0.333
local terms energy: -94.100386
where:
bonds (distance) C4'-P energy: -20.416
bonds (distance) P-C4' energy: -19.628
flat angles C4'-P-C4' energy: -16.650
flat angles P-C4'-P energy: -12.955
tors. eta vs tors. theta energy: -24.451
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: 374
Temperature: 1.028571
Total energy: -326.323732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.323732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.327514 (E_RNA)
where:
Base-Base interactions energy: -238.636
where: short stacking energy: -90.635
Base-Backbone interact. energy: 1.631
local terms energy: -89.323097
where:
bonds (distance) C4'-P energy: -14.073
bonds (distance) P-C4' energy: -18.963
flat angles C4'-P-C4' energy: -19.798
flat angles P-C4'-P energy: -14.293
tors. eta vs tors. theta energy: -22.196
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: 3
=====================================
Write number: 374
Temperature: 1.092857
Total energy: -333.735939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.735939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.880116 (E_RNA)
where:
Base-Base interactions energy: -245.056
where: short stacking energy: -98.903
Base-Backbone interact. energy: 1.362
local terms energy: -90.186039
where:
bonds (distance) C4'-P energy: -15.009
bonds (distance) P-C4' energy: -21.321
flat angles C4'-P-C4' energy: -16.162
flat angles P-C4'-P energy: -8.139
tors. eta vs tors. theta energy: -29.555
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: 6
=====================================
Write number: 374
Temperature: 1.157143
Total energy: -311.933858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.933858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.233866 (E_RNA)
where:
Base-Base interactions energy: -224.022
where: short stacking energy: -88.581
Base-Backbone interact. energy: -0.807
local terms energy: -87.404627
where:
bonds (distance) C4'-P energy: -20.751
bonds (distance) P-C4' energy: -18.290
flat angles C4'-P-C4' energy: -17.829
flat angles P-C4'-P energy: -11.224
tors. eta vs tors. theta energy: -19.309
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: 8
=====================================
Write number: 374
Temperature: 1.221429
Total energy: -306.492422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.492422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.003706 (E_RNA)
where:
Base-Base interactions energy: -229.966
where: short stacking energy: -87.855
Base-Backbone interact. energy: -1.152
local terms energy: -75.886090
where:
bonds (distance) C4'-P energy: -16.602
bonds (distance) P-C4' energy: -17.629
flat angles C4'-P-C4' energy: -15.127
flat angles P-C4'-P energy: -5.741
tors. eta vs tors. theta energy: -20.787
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 374
Temperature: 1.285714
Total energy: -297.622741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.622741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.721284 (E_RNA)
where:
Base-Base interactions energy: -213.225
where: short stacking energy: -80.678
Base-Backbone interact. energy: 1.406
local terms energy: -85.901753
where:
bonds (distance) C4'-P energy: -9.812
bonds (distance) P-C4' energy: -17.033
flat angles C4'-P-C4' energy: -22.139
flat angles P-C4'-P energy: -13.909
tors. eta vs tors. theta energy: -23.008
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: 374
Temperature: 1.350000
Total energy: -294.679920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.679920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.185195 (E_RNA)
where:
Base-Base interactions energy: -205.827
where: short stacking energy: -77.048
Base-Backbone interact. energy: -0.740
local terms energy: -88.617671
where:
bonds (distance) C4'-P energy: -13.175
bonds (distance) P-C4' energy: -22.506
flat angles C4'-P-C4' energy: -19.721
flat angles P-C4'-P energy: -10.354
tors. eta vs tors. theta energy: -22.862
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -363.924308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.924308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.964887 (E_RNA)
where:
Base-Base interactions energy: -257.875
where: short stacking energy: -97.182
Base-Backbone interact. energy: -0.511
local terms energy: -105.578506
where:
bonds (distance) C4'-P energy: -17.227
bonds (distance) P-C4' energy: -19.521
flat angles C4'-P-C4' energy: -22.449
flat angles P-C4'-P energy: -18.612
tors. eta vs tors. theta energy: -27.770
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: 375
Temperature: 0.964286
Total energy: -336.176857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.176857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.222737 (E_RNA)
where:
Base-Base interactions energy: -245.899
where: short stacking energy: -93.801
Base-Backbone interact. energy: -0.348
local terms energy: -89.974902
where:
bonds (distance) C4'-P energy: -20.656
bonds (distance) P-C4' energy: -15.070
flat angles C4'-P-C4' energy: -17.473
flat angles P-C4'-P energy: -14.326
tors. eta vs tors. theta energy: -22.451
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: 2
=====================================
Write number: 375
Temperature: 1.028571
Total energy: -341.045656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.045656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.053577 (E_RNA)
where:
Base-Base interactions energy: -249.844
where: short stacking energy: -96.427
Base-Backbone interact. energy: -0.199
local terms energy: -91.010439
where:
bonds (distance) C4'-P energy: -22.267
bonds (distance) P-C4' energy: -10.944
flat angles C4'-P-C4' energy: -18.389
flat angles P-C4'-P energy: -15.913
tors. eta vs tors. theta energy: -23.497
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: 375
Temperature: 1.092857
Total energy: -337.151748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.151748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.250967 (E_RNA)
where:
Base-Base interactions energy: -235.697
where: short stacking energy: -92.756
Base-Backbone interact. energy: 0.680
local terms energy: -102.233750
where:
bonds (distance) C4'-P energy: -16.405
bonds (distance) P-C4' energy: -20.932
flat angles C4'-P-C4' energy: -20.280
flat angles P-C4'-P energy: -17.142
tors. eta vs tors. theta energy: -27.475
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: 6
=====================================
Write number: 375
Temperature: 1.157143
Total energy: -314.067523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.067523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.157889 (E_RNA)
where:
Base-Base interactions energy: -232.511
where: short stacking energy: -83.561
Base-Backbone interact. energy: -0.582
local terms energy: -81.065570
where:
bonds (distance) C4'-P energy: -16.452
bonds (distance) P-C4' energy: -15.039
flat angles C4'-P-C4' energy: -17.916
flat angles P-C4'-P energy: -11.431
tors. eta vs tors. theta energy: -20.227
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: 8
=====================================
Write number: 375
Temperature: 1.221429
Total energy: -302.097088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.097088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.846750 (E_RNA)
where:
Base-Base interactions energy: -222.624
where: short stacking energy: -89.935
Base-Backbone interact. energy: -0.429
local terms energy: -79.793951
where:
bonds (distance) C4'-P energy: -15.924
bonds (distance) P-C4' energy: -18.345
flat angles C4'-P-C4' energy: -15.086
flat angles P-C4'-P energy: -7.971
tors. eta vs tors. theta energy: -22.467
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: 7, replica: 4
=====================================
Write number: 375
Temperature: 1.285714
Total energy: -282.409841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.409841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.500736 (E_RNA)
where:
Base-Base interactions energy: -189.926
where: short stacking energy: -72.281
Base-Backbone interact. energy: -0.478
local terms energy: -92.096041
where:
bonds (distance) C4'-P energy: -20.449
bonds (distance) P-C4' energy: -20.619
flat angles C4'-P-C4' energy: -15.982
flat angles P-C4'-P energy: -17.494
tors. eta vs tors. theta energy: -17.551
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -294.036701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.036701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.255381 (E_RNA)
where:
Base-Base interactions energy: -211.007
where: short stacking energy: -85.870
Base-Backbone interact. energy: 0.596
local terms energy: -83.843856
where:
bonds (distance) C4'-P energy: -14.836
bonds (distance) P-C4' energy: -18.737
flat angles C4'-P-C4' energy: -19.759
flat angles P-C4'-P energy: -9.252
tors. eta vs tors. theta energy: -21.261
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: 1, replica: 5
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -339.093873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.093873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.178805 (E_RNA)
where:
Base-Base interactions energy: -245.565
where: short stacking energy: -98.257
Base-Backbone interact. energy: -0.824
local terms energy: -92.789580
where:
bonds (distance) C4'-P energy: -21.025
bonds (distance) P-C4' energy: -13.793
flat angles C4'-P-C4' energy: -19.278
flat angles P-C4'-P energy: -14.321
tors. eta vs tors. theta energy: -24.372
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: 376
Temperature: 0.964286
Total energy: -351.048044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.048044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.142723 (E_RNA)
where:
Base-Base interactions energy: -250.028
where: short stacking energy: -97.185
Base-Backbone interact. energy: -0.695
local terms energy: -100.419775
where:
bonds (distance) C4'-P energy: -18.892
bonds (distance) P-C4' energy: -21.387
flat angles C4'-P-C4' energy: -18.487
flat angles P-C4'-P energy: -14.791
tors. eta vs tors. theta energy: -26.863
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: 376
Temperature: 1.028571
Total energy: -350.521432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.521432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.637072 (E_RNA)
where:
Base-Base interactions energy: -259.310
where: short stacking energy: -98.417
Base-Backbone interact. energy: 1.807
local terms energy: -93.134451
where:
bonds (distance) C4'-P energy: -16.879
bonds (distance) P-C4' energy: -19.699
flat angles C4'-P-C4' energy: -16.453
flat angles P-C4'-P energy: -15.252
tors. eta vs tors. theta energy: -24.851
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: 376
Temperature: 1.092857
Total energy: -328.401148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.401148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.455373 (E_RNA)
where:
Base-Base interactions energy: -231.465
where: short stacking energy: -97.179
Base-Backbone interact. energy: -0.246
local terms energy: -96.744845
where:
bonds (distance) C4'-P energy: -15.836
bonds (distance) P-C4' energy: -20.408
flat angles C4'-P-C4' energy: -21.708
flat angles P-C4'-P energy: -12.503
tors. eta vs tors. theta energy: -26.290
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: 8
=====================================
Write number: 376
Temperature: 1.157143
Total energy: -314.077846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.077846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.092204 (E_RNA)
where:
Base-Base interactions energy: -223.841
where: short stacking energy: -77.580
Base-Backbone interact. energy: -0.482
local terms energy: -89.769147
where:
bonds (distance) C4'-P energy: -17.286
bonds (distance) P-C4' energy: -21.401
flat angles C4'-P-C4' energy: -15.837
flat angles P-C4'-P energy: -15.354
tors. eta vs tors. theta energy: -19.892
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 376
Temperature: 1.221429
Total energy: -318.268844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.268844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.294788 (E_RNA)
where:
Base-Base interactions energy: -222.406
where: short stacking energy: -89.668
Base-Backbone interact. energy: -0.211
local terms energy: -95.677658
where:
bonds (distance) C4'-P energy: -16.885
bonds (distance) P-C4' energy: -21.553
flat angles C4'-P-C4' energy: -20.329
flat angles P-C4'-P energy: -15.669
tors. eta vs tors. theta energy: -21.241
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: 7
=====================================
Write number: 376
Temperature: 1.285714
Total energy: -290.987178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.987178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.105223 (E_RNA)
where:
Base-Base interactions energy: -218.667
where: short stacking energy: -86.729
Base-Backbone interact. energy: -0.676
local terms energy: -71.762055
where:
bonds (distance) C4'-P energy: -10.159
bonds (distance) P-C4' energy: -16.199
flat angles C4'-P-C4' energy: -13.228
flat angles P-C4'-P energy: -15.550
tors. eta vs tors. theta energy: -16.625
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: 376
Temperature: 1.350000
Total energy: -280.075238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.075238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.088791 (E_RNA)
where:
Base-Base interactions energy: -204.706
where: short stacking energy: -80.288
Base-Backbone interact. energy: -0.784
local terms energy: -74.599089
where:
bonds (distance) C4'-P energy: -15.335
bonds (distance) P-C4' energy: -19.173
flat angles C4'-P-C4' energy: -11.978
flat angles P-C4'-P energy: -8.255
tors. eta vs tors. theta energy: -19.858
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: 1, replica: 5
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -349.191635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.191635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.223712 (E_RNA)
where:
Base-Base interactions energy: -252.602
where: short stacking energy: -100.751
Base-Backbone interact. energy: -0.440
local terms energy: -96.182051
where:
bonds (distance) C4'-P energy: -13.222
bonds (distance) P-C4' energy: -20.574
flat angles C4'-P-C4' energy: -20.075
flat angles P-C4'-P energy: -15.527
tors. eta vs tors. theta energy: -26.783
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: 377
Temperature: 0.964286
Total energy: -351.906297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.906297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.056230 (E_RNA)
where:
Base-Base interactions energy: -255.951
where: short stacking energy: -99.548
Base-Backbone interact. energy: -0.331
local terms energy: -95.774205
where:
bonds (distance) C4'-P energy: -14.644
bonds (distance) P-C4' energy: -18.100
flat angles C4'-P-C4' energy: -22.565
flat angles P-C4'-P energy: -13.911
tors. eta vs tors. theta energy: -26.555
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 377
Temperature: 1.028571
Total energy: -334.949260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.949260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.956832 (E_RNA)
where:
Base-Base interactions energy: -237.322
where: short stacking energy: -98.162
Base-Backbone interact. energy: -0.105
local terms energy: -97.529759
where:
bonds (distance) C4'-P energy: -16.266
bonds (distance) P-C4' energy: -18.262
flat angles C4'-P-C4' energy: -22.751
flat angles P-C4'-P energy: -15.936
tors. eta vs tors. theta energy: -24.315
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: 377
Temperature: 1.092857
Total energy: -334.405820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.405820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.435854 (E_RNA)
where:
Base-Base interactions energy: -242.338
where: short stacking energy: -85.312
Base-Backbone interact. energy: 1.894
local terms energy: -93.991877
where:
bonds (distance) C4'-P energy: -18.718
bonds (distance) P-C4' energy: -18.150
flat angles C4'-P-C4' energy: -20.165
flat angles P-C4'-P energy: -13.618
tors. eta vs tors. theta energy: -23.341
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 377
Temperature: 1.157143
Total energy: -314.149548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.149548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.466399 (E_RNA)
where:
Base-Base interactions energy: -220.761
where: short stacking energy: -90.238
Base-Backbone interact. energy: -0.251
local terms energy: -93.454415
where:
bonds (distance) C4'-P energy: -20.013
bonds (distance) P-C4' energy: -22.016
flat angles C4'-P-C4' energy: -18.119
flat angles P-C4'-P energy: -10.938
tors. eta vs tors. theta energy: -22.368
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 377
Temperature: 1.221429
Total energy: -292.020247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.020247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.055083 (E_RNA)
where:
Base-Base interactions energy: -203.566
where: short stacking energy: -77.933
Base-Backbone interact. energy: -0.421
local terms energy: -88.068099
where:
bonds (distance) C4'-P energy: -18.970
bonds (distance) P-C4' energy: -15.643
flat angles C4'-P-C4' energy: -18.100
flat angles P-C4'-P energy: -13.738
tors. eta vs tors. theta energy: -21.617
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: 377
Temperature: 1.285714
Total energy: -287.187789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.187789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.277830 (E_RNA)
where:
Base-Base interactions energy: -210.102
where: short stacking energy: -78.296
Base-Backbone interact. energy: -0.503
local terms energy: -76.672535
where:
bonds (distance) C4'-P energy: -19.181
bonds (distance) P-C4' energy: -16.696
flat angles C4'-P-C4' energy: -14.759
flat angles P-C4'-P energy: -10.426
tors. eta vs tors. theta energy: -15.611
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: 4
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -287.776788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.776788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.331631 (E_RNA)
where:
Base-Base interactions energy: -200.752
where: short stacking energy: -69.261
Base-Backbone interact. energy: -1.008
local terms energy: -86.571726
where:
bonds (distance) C4'-P energy: -18.299
bonds (distance) P-C4' energy: -22.948
flat angles C4'-P-C4' energy: -15.933
flat angles P-C4'-P energy: -14.068
tors. eta vs tors. theta energy: -15.323
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: 1, replica: 1
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -357.826545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.826545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.838779 (E_RNA)
where:
Base-Base interactions energy: -256.264
where: short stacking energy: -102.552
Base-Backbone interact. energy: -0.981
local terms energy: -100.593568
where:
bonds (distance) C4'-P energy: -17.741
bonds (distance) P-C4' energy: -17.760
flat angles C4'-P-C4' energy: -23.062
flat angles P-C4'-P energy: -15.933
tors. eta vs tors. theta energy: -26.097
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 378
Temperature: 0.964286
Total energy: -331.806674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.806674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.951908 (E_RNA)
where:
Base-Base interactions energy: -232.201
where: short stacking energy: -97.614
Base-Backbone interact. energy: -0.968
local terms energy: -98.783256
where:
bonds (distance) C4'-P energy: -19.497
bonds (distance) P-C4' energy: -22.395
flat angles C4'-P-C4' energy: -19.719
flat angles P-C4'-P energy: -12.603
tors. eta vs tors. theta energy: -24.569
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: 378
Temperature: 1.028571
Total energy: -338.318547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.318547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.362182 (E_RNA)
where:
Base-Base interactions energy: -239.748
where: short stacking energy: -90.404
Base-Backbone interact. energy: -0.158
local terms energy: -98.455910
where:
bonds (distance) C4'-P energy: -14.160
bonds (distance) P-C4' energy: -19.699
flat angles C4'-P-C4' energy: -21.132
flat angles P-C4'-P energy: -14.984
tors. eta vs tors. theta energy: -28.480
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 378
Temperature: 1.092857
Total energy: -323.589952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.589952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.963177 (E_RNA)
where:
Base-Base interactions energy: -226.188
where: short stacking energy: -89.048
Base-Backbone interact. energy: -0.969
local terms energy: -96.806065
where:
bonds (distance) C4'-P energy: -17.210
bonds (distance) P-C4' energy: -20.730
flat angles C4'-P-C4' energy: -18.597
flat angles P-C4'-P energy: -15.760
tors. eta vs tors. theta energy: -24.509
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 378
Temperature: 1.157143
Total energy: -333.905695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.905695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.932935 (E_RNA)
where:
Base-Base interactions energy: -240.516
where: short stacking energy: -96.555
Base-Backbone interact. energy: 0.485
local terms energy: -93.901845
where:
bonds (distance) C4'-P energy: -18.367
bonds (distance) P-C4' energy: -18.335
flat angles C4'-P-C4' energy: -20.040
flat angles P-C4'-P energy: -14.025
tors. eta vs tors. theta energy: -23.135
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: 378
Temperature: 1.221429
Total energy: -291.266985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.266985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.266985 (E_RNA)
where:
Base-Base interactions energy: -199.256
where: short stacking energy: -70.320
Base-Backbone interact. energy: -0.214
local terms energy: -91.796746
where:
bonds (distance) C4'-P energy: -17.075
bonds (distance) P-C4' energy: -19.657
flat angles C4'-P-C4' energy: -20.127
flat angles P-C4'-P energy: -11.929
tors. eta vs tors. theta energy: -23.008
Dist. restrs. and SS energy: 0.000 (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: 378
Temperature: 1.285714
Total energy: -285.815118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.815118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.989588 (E_RNA)
where:
Base-Base interactions energy: -211.165
where: short stacking energy: -82.923
Base-Backbone interact. energy: -1.165
local terms energy: -73.659537
where:
bonds (distance) C4'-P energy: -11.803
bonds (distance) P-C4' energy: -17.033
flat angles C4'-P-C4' energy: -15.932
flat angles P-C4'-P energy: -10.176
tors. eta vs tors. theta energy: -18.715
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -283.454597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.454597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.518290 (E_RNA)
where:
Base-Base interactions energy: -203.203
where: short stacking energy: -83.115
Base-Backbone interact. energy: -0.475
local terms energy: -79.839888
where:
bonds (distance) C4'-P energy: -16.859
bonds (distance) P-C4' energy: -14.828
flat angles C4'-P-C4' energy: -18.595
flat angles P-C4'-P energy: -8.478
tors. eta vs tors. theta energy: -21.080
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -354.802817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.802817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.978478 (E_RNA)
where:
Base-Base interactions energy: -250.813
where: short stacking energy: -103.343
Base-Backbone interact. energy: -0.816
local terms energy: -103.350266
where:
bonds (distance) C4'-P energy: -21.019
bonds (distance) P-C4' energy: -17.318
flat angles C4'-P-C4' energy: -22.389
flat angles P-C4'-P energy: -16.264
tors. eta vs tors. theta energy: -26.360
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 379
Temperature: 0.964286
Total energy: -349.742377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.742377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.782720 (E_RNA)
where:
Base-Base interactions energy: -244.067
where: short stacking energy: -99.973
Base-Backbone interact. energy: 0.015
local terms energy: -105.731046
where:
bonds (distance) C4'-P energy: -19.029
bonds (distance) P-C4' energy: -17.686
flat angles C4'-P-C4' energy: -23.464
flat angles P-C4'-P energy: -15.062
tors. eta vs tors. theta energy: -30.490
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: 379
Temperature: 1.028571
Total energy: -334.375645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.375645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.398257 (E_RNA)
where:
Base-Base interactions energy: -239.630
where: short stacking energy: -98.817
Base-Backbone interact. energy: 0.316
local terms energy: -95.084845
where:
bonds (distance) C4'-P energy: -15.485
bonds (distance) P-C4' energy: -21.305
flat angles C4'-P-C4' energy: -20.174
flat angles P-C4'-P energy: -15.543
tors. eta vs tors. theta energy: -22.578
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 379
Temperature: 1.092857
Total energy: -325.122537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.122537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.133626 (E_RNA)
where:
Base-Base interactions energy: -240.115
where: short stacking energy: -96.537
Base-Backbone interact. energy: -0.404
local terms energy: -84.614508
where:
bonds (distance) C4'-P energy: -15.825
bonds (distance) P-C4' energy: -10.390
flat angles C4'-P-C4' energy: -20.494
flat angles P-C4'-P energy: -13.261
tors. eta vs tors. theta energy: -24.645
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: 2
=====================================
Write number: 379
Temperature: 1.157143
Total energy: -302.783864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.783864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.991316 (E_RNA)
where:
Base-Base interactions energy: -213.007
where: short stacking energy: -80.828
Base-Backbone interact. energy: -0.512
local terms energy: -89.472734
where:
bonds (distance) C4'-P energy: -19.167
bonds (distance) P-C4' energy: -14.258
flat angles C4'-P-C4' energy: -16.617
flat angles P-C4'-P energy: -18.008
tors. eta vs tors. theta energy: -21.422
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: 7
=====================================
Write number: 379
Temperature: 1.221429
Total energy: -287.822253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.822253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.952568 (E_RNA)
where:
Base-Base interactions energy: -200.616
where: short stacking energy: -82.892
Base-Backbone interact. energy: 0.753
local terms energy: -88.089752
where:
bonds (distance) C4'-P energy: -20.037
bonds (distance) P-C4' energy: -18.816
flat angles C4'-P-C4' energy: -19.859
flat angles P-C4'-P energy: -13.047
tors. eta vs tors. theta energy: -16.330
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 379
Temperature: 1.285714
Total energy: -301.675069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.675069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.363312 (E_RNA)
where:
Base-Base interactions energy: -207.663
where: short stacking energy: -90.706
Base-Backbone interact. energy: -0.358
local terms energy: -94.341985
where:
bonds (distance) C4'-P energy: -18.569
bonds (distance) P-C4' energy: -20.680
flat angles C4'-P-C4' energy: -21.057
flat angles P-C4'-P energy: -9.729
tors. eta vs tors. theta energy: -24.307
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -281.837012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.837012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.006493 (E_RNA)
where:
Base-Base interactions energy: -211.670
where: short stacking energy: -82.673
Base-Backbone interact. energy: -1.044
local terms energy: -69.292434
where:
bonds (distance) C4'-P energy: -9.490
bonds (distance) P-C4' energy: -14.817
flat angles C4'-P-C4' energy: -18.178
flat angles P-C4'-P energy: -6.467
tors. eta vs tors. theta energy: -20.341
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -350.752547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.752547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.967930 (E_RNA)
where:
Base-Base interactions energy: -249.068
where: short stacking energy: -87.566
Base-Backbone interact. energy: -0.294
local terms energy: -101.606292
where:
bonds (distance) C4'-P energy: -18.375
bonds (distance) P-C4' energy: -21.995
flat angles C4'-P-C4' energy: -22.760
flat angles P-C4'-P energy: -13.602
tors. eta vs tors. theta energy: -24.874
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: 3
=====================================
Write number: 380
Temperature: 0.964286
Total energy: -349.100136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.100136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.256085 (E_RNA)
where:
Base-Base interactions energy: -248.658
where: short stacking energy: -97.146
Base-Backbone interact. energy: 0.049
local terms energy: -100.647222
where:
bonds (distance) C4'-P energy: -20.313
bonds (distance) P-C4' energy: -19.097
flat angles C4'-P-C4' energy: -15.540
flat angles P-C4'-P energy: -16.470
tors. eta vs tors. theta energy: -29.228
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: 5
=====================================
Write number: 380
Temperature: 1.028571
Total energy: -330.022704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.022704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.106207 (E_RNA)
where:
Base-Base interactions energy: -239.999
where: short stacking energy: -89.573
Base-Backbone interact. energy: 1.891
local terms energy: -91.998006
where:
bonds (distance) C4'-P energy: -18.275
bonds (distance) P-C4' energy: -22.772
flat angles C4'-P-C4' energy: -19.477
flat angles P-C4'-P energy: -8.123
tors. eta vs tors. theta energy: -23.352
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: 8
=====================================
Write number: 380
Temperature: 1.092857
Total energy: -329.349496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.349496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.418418 (E_RNA)
where:
Base-Base interactions energy: -240.863
where: short stacking energy: -96.302
Base-Backbone interact. energy: 0.768
local terms energy: -89.323063
where:
bonds (distance) C4'-P energy: -17.740
bonds (distance) P-C4' energy: -21.525
flat angles C4'-P-C4' energy: -16.688
flat angles P-C4'-P energy: -10.703
tors. eta vs tors. theta energy: -22.668
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: 380
Temperature: 1.157143
Total energy: -323.883861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.883861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.232408 (E_RNA)
where:
Base-Base interactions energy: -231.306
where: short stacking energy: -90.784
Base-Backbone interact. energy: -0.643
local terms energy: -92.282738
where:
bonds (distance) C4'-P energy: -20.154
bonds (distance) P-C4' energy: -13.924
flat angles C4'-P-C4' energy: -18.622
flat angles P-C4'-P energy: -16.336
tors. eta vs tors. theta energy: -23.246
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 380
Temperature: 1.221429
Total energy: -288.008051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.008051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.060055 (E_RNA)
where:
Base-Base interactions energy: -214.591
where: short stacking energy: -82.810
Base-Backbone interact. energy: -0.285
local terms energy: -74.184778
where:
bonds (distance) C4'-P energy: -12.339
bonds (distance) P-C4' energy: -8.412
flat angles C4'-P-C4' energy: -22.225
flat angles P-C4'-P energy: -11.273
tors. eta vs tors. theta energy: -19.936
Dist. restrs. and SS energy: 1.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 380
Temperature: 1.285714
Total energy: -297.945836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.945836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.354922 (E_RNA)
where:
Base-Base interactions energy: -206.773
where: short stacking energy: -84.782
Base-Backbone interact. energy: -0.373
local terms energy: -91.209441
where:
bonds (distance) C4'-P energy: -16.500
bonds (distance) P-C4' energy: -18.586
flat angles C4'-P-C4' energy: -22.050
flat angles P-C4'-P energy: -11.228
tors. eta vs tors. theta energy: -22.846
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: 8, replica: 4
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -242.635824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.635824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.928011 (E_RNA)
where:
Base-Base interactions energy: -170.226
where: short stacking energy: -72.104
Base-Backbone interact. energy: -0.637
local terms energy: -72.065796
where:
bonds (distance) C4'-P energy: -9.781
bonds (distance) P-C4' energy: -14.226
flat angles C4'-P-C4' energy: -16.215
flat angles P-C4'-P energy: -12.552
tors. eta vs tors. theta energy: -19.292
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: 1
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -351.245395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.245395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.420861 (E_RNA)
where:
Base-Base interactions energy: -246.322
where: short stacking energy: -100.905
Base-Backbone interact. energy: 0.037
local terms energy: -105.136097
where:
bonds (distance) C4'-P energy: -20.125
bonds (distance) P-C4' energy: -22.571
flat angles C4'-P-C4' energy: -21.389
flat angles P-C4'-P energy: -12.765
tors. eta vs tors. theta energy: -28.287
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 381
Temperature: 0.964286
Total energy: -341.887149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.887149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.908569 (E_RNA)
where:
Base-Base interactions energy: -248.547
where: short stacking energy: -97.375
Base-Backbone interact. energy: 0.940
local terms energy: -94.301000
where:
bonds (distance) C4'-P energy: -16.679
bonds (distance) P-C4' energy: -16.408
flat angles C4'-P-C4' energy: -15.438
flat angles P-C4'-P energy: -18.347
tors. eta vs tors. theta energy: -27.428
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 381
Temperature: 1.028571
Total energy: -334.879572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.879572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.998195 (E_RNA)
where:
Base-Base interactions energy: -242.767
where: short stacking energy: -95.947
Base-Backbone interact. energy: 0.730
local terms energy: -92.960874
where:
bonds (distance) C4'-P energy: -16.488
bonds (distance) P-C4' energy: -20.871
flat angles C4'-P-C4' energy: -19.115
flat angles P-C4'-P energy: -12.036
tors. eta vs tors. theta energy: -24.451
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: 381
Temperature: 1.092857
Total energy: -312.312787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.312787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.695728 (E_RNA)
where:
Base-Base interactions energy: -224.295
where: short stacking energy: -83.632
Base-Backbone interact. energy: -0.481
local terms energy: -87.920157
where:
bonds (distance) C4'-P energy: -15.119
bonds (distance) P-C4' energy: -18.278
flat angles C4'-P-C4' energy: -18.985
flat angles P-C4'-P energy: -11.709
tors. eta vs tors. theta energy: -23.829
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 381
Temperature: 1.157143
Total energy: -307.346789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.346789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.353367 (E_RNA)
where:
Base-Base interactions energy: -222.351
where: short stacking energy: -83.579
Base-Backbone interact. energy: -0.549
local terms energy: -84.453282
where:
bonds (distance) C4'-P energy: -14.015
bonds (distance) P-C4' energy: -19.089
flat angles C4'-P-C4' energy: -16.084
flat angles P-C4'-P energy: -14.018
tors. eta vs tors. theta energy: -21.247
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: 6
=====================================
Write number: 381
Temperature: 1.221429
Total energy: -291.375552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.375552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.772216 (E_RNA)
where:
Base-Base interactions energy: -198.173
where: short stacking energy: -74.452
Base-Backbone interact. energy: -0.377
local terms energy: -93.222802
where:
bonds (distance) C4'-P energy: -21.520
bonds (distance) P-C4' energy: -21.123
flat angles C4'-P-C4' energy: -20.329
flat angles P-C4'-P energy: -11.886
tors. eta vs tors. theta energy: -18.365
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: 7, replica: 7
=====================================
Write number: 381
Temperature: 1.285714
Total energy: -308.773876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.773876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.796076 (E_RNA)
where:
Base-Base interactions energy: -227.425
where: short stacking energy: -94.195
Base-Backbone interact. energy: 3.146
local terms energy: -84.517610
where:
bonds (distance) C4'-P energy: -12.180
bonds (distance) P-C4' energy: -17.365
flat angles C4'-P-C4' energy: -20.682
flat angles P-C4'-P energy: -12.606
tors. eta vs tors. theta energy: -21.685
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: 4
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -244.267578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.267578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.384416 (E_RNA)
where:
Base-Base interactions energy: -172.415
where: short stacking energy: -63.658
Base-Backbone interact. energy: -0.995
local terms energy: -70.975108
where:
bonds (distance) C4'-P energy: -15.176
bonds (distance) P-C4' energy: -18.243
flat angles C4'-P-C4' energy: -11.883
flat angles P-C4'-P energy: -11.051
tors. eta vs tors. theta energy: -14.623
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: 1
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -353.617549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.617549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.811786 (E_RNA)
where:
Base-Base interactions energy: -249.489
where: short stacking energy: -98.315
Base-Backbone interact. energy: 0.111
local terms energy: -104.434335
where:
bonds (distance) C4'-P energy: -20.863
bonds (distance) P-C4' energy: -21.051
flat angles C4'-P-C4' energy: -22.134
flat angles P-C4'-P energy: -11.106
tors. eta vs tors. theta energy: -29.281
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: 3
=====================================
Write number: 382
Temperature: 0.964286
Total energy: -343.608980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.608980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.608980 (E_RNA)
where:
Base-Base interactions energy: -244.077
where: short stacking energy: -97.449
Base-Backbone interact. energy: 0.279
local terms energy: -99.811562
where:
bonds (distance) C4'-P energy: -17.812
bonds (distance) P-C4' energy: -21.798
flat angles C4'-P-C4' energy: -18.749
flat angles P-C4'-P energy: -16.345
tors. eta vs tors. theta energy: -25.109
Dist. restrs. and SS energy: 0.000 (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: 382
Temperature: 1.028571
Total energy: -332.153028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.153028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.202643 (E_RNA)
where:
Base-Base interactions energy: -236.384
where: short stacking energy: -93.256
Base-Backbone interact. energy: -0.214
local terms energy: -95.605089
where:
bonds (distance) C4'-P energy: -17.432
bonds (distance) P-C4' energy: -24.234
flat angles C4'-P-C4' energy: -17.562
flat angles P-C4'-P energy: -12.989
tors. eta vs tors. theta energy: -23.388
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 382
Temperature: 1.092857
Total energy: -316.944598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.944598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.239889 (E_RNA)
where:
Base-Base interactions energy: -229.169
where: short stacking energy: -87.914
Base-Backbone interact. energy: -0.809
local terms energy: -87.261721
where:
bonds (distance) C4'-P energy: -18.702
bonds (distance) P-C4' energy: -12.212
flat angles C4'-P-C4' energy: -18.917
flat angles P-C4'-P energy: -16.613
tors. eta vs tors. theta energy: -20.817
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 382
Temperature: 1.157143
Total energy: -312.805873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.805873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.961274 (E_RNA)
where:
Base-Base interactions energy: -222.909
where: short stacking energy: -88.303
Base-Backbone interact. energy: -0.777
local terms energy: -89.275776
where:
bonds (distance) C4'-P energy: -19.579
bonds (distance) P-C4' energy: -13.388
flat angles C4'-P-C4' energy: -17.755
flat angles P-C4'-P energy: -17.315
tors. eta vs tors. theta energy: -21.238
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: 6
=====================================
Write number: 382
Temperature: 1.221429
Total energy: -286.087992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.087992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.161740 (E_RNA)
where:
Base-Base interactions energy: -201.537
where: short stacking energy: -73.244
Base-Backbone interact. energy: 0.233
local terms energy: -84.857746
where:
bonds (distance) C4'-P energy: -14.946
bonds (distance) P-C4' energy: -20.088
flat angles C4'-P-C4' energy: -19.953
flat angles P-C4'-P energy: -13.080
tors. eta vs tors. theta energy: -16.790
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: 382
Temperature: 1.285714
Total energy: -282.214394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.214394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.535532 (E_RNA)
where:
Base-Base interactions energy: -201.890
where: short stacking energy: -70.283
Base-Backbone interact. energy: 0.490
local terms energy: -81.135987
where:
bonds (distance) C4'-P energy: -17.206
bonds (distance) P-C4' energy: -17.093
flat angles C4'-P-C4' energy: -19.558
flat angles P-C4'-P energy: -9.776
tors. eta vs tors. theta energy: -17.503
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -286.598786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.598786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.655738 (E_RNA)
where:
Base-Base interactions energy: -200.133
where: short stacking energy: -81.848
Base-Backbone interact. energy: 0.473
local terms energy: -86.994952
where:
bonds (distance) C4'-P energy: -14.877
bonds (distance) P-C4' energy: -13.361
flat angles C4'-P-C4' energy: -20.710
flat angles P-C4'-P energy: -13.976
tors. eta vs tors. theta energy: -24.071
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: 383
Temperature: 0.900000
Total energy: -364.812924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.812924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.872780 (E_RNA)
where:
Base-Base interactions energy: -258.338
where: short stacking energy: -101.422
Base-Backbone interact. energy: -0.327
local terms energy: -106.206943
where:
bonds (distance) C4'-P energy: -21.744
bonds (distance) P-C4' energy: -22.729
flat angles C4'-P-C4' energy: -22.261
flat angles P-C4'-P energy: -13.794
tors. eta vs tors. theta energy: -25.680
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: 3
=====================================
Write number: 383
Temperature: 0.964286
Total energy: -351.496536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.496536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.574639 (E_RNA)
where:
Base-Base interactions energy: -253.697
where: short stacking energy: -95.531
Base-Backbone interact. energy: 1.461
local terms energy: -99.338880
where:
bonds (distance) C4'-P energy: -18.719
bonds (distance) P-C4' energy: -19.929
flat angles C4'-P-C4' energy: -20.564
flat angles P-C4'-P energy: -17.367
tors. eta vs tors. theta energy: -22.761
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 383
Temperature: 1.028571
Total energy: -331.531527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.531527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.616741 (E_RNA)
where:
Base-Base interactions energy: -237.214
where: short stacking energy: -99.268
Base-Backbone interact. energy: -0.778
local terms energy: -93.624768
where:
bonds (distance) C4'-P energy: -18.309
bonds (distance) P-C4' energy: -17.823
flat angles C4'-P-C4' energy: -14.469
flat angles P-C4'-P energy: -15.091
tors. eta vs tors. theta energy: -27.934
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: 2
=====================================
Write number: 383
Temperature: 1.092857
Total energy: -318.735273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.735273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.984944 (E_RNA)
where:
Base-Base interactions energy: -226.732
where: short stacking energy: -84.362
Base-Backbone interact. energy: -0.903
local terms energy: -91.350366
where:
bonds (distance) C4'-P energy: -18.317
bonds (distance) P-C4' energy: -18.692
flat angles C4'-P-C4' energy: -21.222
flat angles P-C4'-P energy: -13.248
tors. eta vs tors. theta energy: -19.871
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 383
Temperature: 1.157143
Total energy: -296.257356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.257356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.367103 (E_RNA)
where:
Base-Base interactions energy: -217.877
where: short stacking energy: -88.710
Base-Backbone interact. energy: -0.329
local terms energy: -78.161622
where:
bonds (distance) C4'-P energy: -17.352
bonds (distance) P-C4' energy: -16.721
flat angles C4'-P-C4' energy: -15.813
flat angles P-C4'-P energy: -7.972
tors. eta vs tors. theta energy: -20.304
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: 7
=====================================
Write number: 383
Temperature: 1.221429
Total energy: -305.685480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.685480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.730860 (E_RNA)
where:
Base-Base interactions energy: -222.844
where: short stacking energy: -86.183
Base-Backbone interact. energy: -0.406
local terms energy: -82.481472
where:
bonds (distance) C4'-P energy: -17.295
bonds (distance) P-C4' energy: -15.975
flat angles C4'-P-C4' energy: -17.251
flat angles P-C4'-P energy: -11.911
tors. eta vs tors. theta energy: -20.050
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: 383
Temperature: 1.285714
Total energy: -286.657860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.657860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.657860 (E_RNA)
where:
Base-Base interactions energy: -205.101
where: short stacking energy: -76.436
Base-Backbone interact. energy: 0.197
local terms energy: -81.753235
where:
bonds (distance) C4'-P energy: -16.771
bonds (distance) P-C4' energy: -15.409
flat angles C4'-P-C4' energy: -18.341
flat angles P-C4'-P energy: -13.462
tors. eta vs tors. theta energy: -17.770
Dist. restrs. and SS energy: 0.000 (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: 383
Temperature: 1.350000
Total energy: -291.886837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.886837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.008126 (E_RNA)
where:
Base-Base interactions energy: -217.596
where: short stacking energy: -91.087
Base-Backbone interact. energy: -0.846
local terms energy: -73.567043
where:
bonds (distance) C4'-P energy: -15.478
bonds (distance) P-C4' energy: -11.258
flat angles C4'-P-C4' energy: -16.929
flat angles P-C4'-P energy: -6.744
tors. eta vs tors. theta energy: -23.158
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -346.209583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.209583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.303994 (E_RNA)
where:
Base-Base interactions energy: -246.916
where: short stacking energy: -93.542
Base-Backbone interact. energy: 0.274
local terms energy: -99.662676
where:
bonds (distance) C4'-P energy: -15.347
bonds (distance) P-C4' energy: -20.090
flat angles C4'-P-C4' energy: -22.007
flat angles P-C4'-P energy: -15.609
tors. eta vs tors. theta energy: -26.609
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 384
Temperature: 0.964286
Total energy: -345.967874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.967874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.069358 (E_RNA)
where:
Base-Base interactions energy: -247.111
where: short stacking energy: -98.617
Base-Backbone interact. energy: 1.466
local terms energy: -100.424396
where:
bonds (distance) C4'-P energy: -15.714
bonds (distance) P-C4' energy: -23.075
flat angles C4'-P-C4' energy: -22.389
flat angles P-C4'-P energy: -13.497
tors. eta vs tors. theta energy: -25.750
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: 2
=====================================
Write number: 384
Temperature: 1.028571
Total energy: -320.635028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.635028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.745388 (E_RNA)
where:
Base-Base interactions energy: -221.816
where: short stacking energy: -91.585
Base-Backbone interact. energy: -0.477
local terms energy: -98.452206
where:
bonds (distance) C4'-P energy: -17.183
bonds (distance) P-C4' energy: -18.964
flat angles C4'-P-C4' energy: -22.733
flat angles P-C4'-P energy: -16.721
tors. eta vs tors. theta energy: -22.851
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: 384
Temperature: 1.092857
Total energy: -320.656298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.656298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.783142 (E_RNA)
where:
Base-Base interactions energy: -226.402
where: short stacking energy: -84.845
Base-Backbone interact. energy: -0.485
local terms energy: -93.896014
where:
bonds (distance) C4'-P energy: -16.466
bonds (distance) P-C4' energy: -20.788
flat angles C4'-P-C4' energy: -19.661
flat angles P-C4'-P energy: -15.109
tors. eta vs tors. theta energy: -21.872
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: 7
=====================================
Write number: 384
Temperature: 1.157143
Total energy: -314.436189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.436189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.511077 (E_RNA)
where:
Base-Base interactions energy: -220.395
where: short stacking energy: -84.894
Base-Backbone interact. energy: -1.036
local terms energy: -93.080029
where:
bonds (distance) C4'-P energy: -20.067
bonds (distance) P-C4' energy: -20.464
flat angles C4'-P-C4' energy: -18.691
flat angles P-C4'-P energy: -14.484
tors. eta vs tors. theta energy: -19.374
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 384
Temperature: 1.221429
Total energy: -295.034891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.034891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.086536 (E_RNA)
where:
Base-Base interactions energy: -210.864
where: short stacking energy: -71.167
Base-Backbone interact. energy: -0.378
local terms energy: -83.843849
where:
bonds (distance) C4'-P energy: -11.778
bonds (distance) P-C4' energy: -20.784
flat angles C4'-P-C4' energy: -21.424
flat angles P-C4'-P energy: -10.870
tors. eta vs tors. theta energy: -18.988
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 384
Temperature: 1.285714
Total energy: -292.940820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.940820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.228705 (E_RNA)
where:
Base-Base interactions energy: -198.825
where: short stacking energy: -75.779
Base-Backbone interact. energy: -0.117
local terms energy: -94.285938
where:
bonds (distance) C4'-P energy: -18.640
bonds (distance) P-C4' energy: -21.876
flat angles C4'-P-C4' energy: -19.981
flat angles P-C4'-P energy: -14.021
tors. eta vs tors. theta energy: -19.768
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: 6
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -268.600775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.600775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.206683 (E_RNA)
where:
Base-Base interactions energy: -199.947
where: short stacking energy: -79.993
Base-Backbone interact. energy: -0.430
local terms energy: -68.829507
where:
bonds (distance) C4'-P energy: -9.073
bonds (distance) P-C4' energy: -11.749
flat angles C4'-P-C4' energy: -15.795
flat angles P-C4'-P energy: -13.227
tors. eta vs tors. theta energy: -18.985
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -339.855614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.855614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.969485 (E_RNA)
where:
Base-Base interactions energy: -244.252
where: short stacking energy: -98.512
Base-Backbone interact. energy: 1.122
local terms energy: -96.838979
where:
bonds (distance) C4'-P energy: -22.398
bonds (distance) P-C4' energy: -14.312
flat angles C4'-P-C4' energy: -21.593
flat angles P-C4'-P energy: -12.269
tors. eta vs tors. theta energy: -26.267
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: 2
=====================================
Write number: 385
Temperature: 0.964286
Total energy: -329.735809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.735809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.740034 (E_RNA)
where:
Base-Base interactions energy: -238.244
where: short stacking energy: -97.187
Base-Backbone interact. energy: -0.518
local terms energy: -90.978031
where:
bonds (distance) C4'-P energy: -16.462
bonds (distance) P-C4' energy: -17.383
flat angles C4'-P-C4' energy: -19.057
flat angles P-C4'-P energy: -13.517
tors. eta vs tors. theta energy: -24.559
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 385
Temperature: 1.028571
Total energy: -339.287028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.287028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.567820 (E_RNA)
where:
Base-Base interactions energy: -236.957
where: short stacking energy: -92.699
Base-Backbone interact. energy: -1.036
local terms energy: -101.574783
where:
bonds (distance) C4'-P energy: -16.763
bonds (distance) P-C4' energy: -23.529
flat angles C4'-P-C4' energy: -20.033
flat angles P-C4'-P energy: -16.869
tors. eta vs tors. theta energy: -24.381
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 385
Temperature: 1.092857
Total energy: -327.594105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.594105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.794787 (E_RNA)
where:
Base-Base interactions energy: -232.296
where: short stacking energy: -91.931
Base-Backbone interact. energy: -1.422
local terms energy: -94.076392
where:
bonds (distance) C4'-P energy: -18.457
bonds (distance) P-C4' energy: -20.476
flat angles C4'-P-C4' energy: -20.995
flat angles P-C4'-P energy: -12.234
tors. eta vs tors. theta energy: -21.914
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 385
Temperature: 1.157143
Total energy: -314.092698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.092698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.308798 (E_RNA)
where:
Base-Base interactions energy: -223.611
where: short stacking energy: -97.350
Base-Backbone interact. energy: -0.723
local terms energy: -89.974797
where:
bonds (distance) C4'-P energy: -18.177
bonds (distance) P-C4' energy: -13.355
flat angles C4'-P-C4' energy: -19.739
flat angles P-C4'-P energy: -14.174
tors. eta vs tors. theta energy: -24.531
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: 385
Temperature: 1.221429
Total energy: -294.756644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.756644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.967910 (E_RNA)
where:
Base-Base interactions energy: -224.632
where: short stacking energy: -79.652
Base-Backbone interact. energy: 0.538
local terms energy: -70.874526
where:
bonds (distance) C4'-P energy: -11.814
bonds (distance) P-C4' energy: -14.227
flat angles C4'-P-C4' energy: -14.064
flat angles P-C4'-P energy: -11.505
tors. eta vs tors. theta energy: -19.266
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: 8
=====================================
Write number: 385
Temperature: 1.285714
Total energy: -305.838205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.838205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.875906 (E_RNA)
where:
Base-Base interactions energy: -223.832
where: short stacking energy: -83.286
Base-Backbone interact. energy: 1.820
local terms energy: -83.863431
where:
bonds (distance) C4'-P energy: -20.746
bonds (distance) P-C4' energy: -18.910
flat angles C4'-P-C4' energy: -14.097
flat angles P-C4'-P energy: -10.946
tors. eta vs tors. theta energy: -19.164
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: 6
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -290.136206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.136206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.289817 (E_RNA)
where:
Base-Base interactions energy: -212.499
where: short stacking energy: -77.890
Base-Backbone interact. energy: -0.828
local terms energy: -76.962595
where:
bonds (distance) C4'-P energy: -15.106
bonds (distance) P-C4' energy: -13.510
flat angles C4'-P-C4' energy: -19.054
flat angles P-C4'-P energy: -11.950
tors. eta vs tors. theta energy: -17.341
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -352.243581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.243581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.493207 (E_RNA)
where:
Base-Base interactions energy: -250.881
where: short stacking energy: -103.787
Base-Backbone interact. energy: -0.360
local terms energy: -101.252531
where:
bonds (distance) C4'-P energy: -17.038
bonds (distance) P-C4' energy: -20.203
flat angles C4'-P-C4' energy: -22.768
flat angles P-C4'-P energy: -13.118
tors. eta vs tors. theta energy: -28.125
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: 2
=====================================
Write number: 386
Temperature: 0.964286
Total energy: -334.136360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.136360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.136360 (E_RNA)
where:
Base-Base interactions energy: -245.637
where: short stacking energy: -94.861
Base-Backbone interact. energy: 0.665
local terms energy: -89.164989
where:
bonds (distance) C4'-P energy: -13.787
bonds (distance) P-C4' energy: -22.142
flat angles C4'-P-C4' energy: -17.306
flat angles P-C4'-P energy: -13.502
tors. eta vs tors. theta energy: -22.429
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 386
Temperature: 1.028571
Total energy: -341.835653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.835653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.859890 (E_RNA)
where:
Base-Base interactions energy: -245.125
where: short stacking energy: -101.404
Base-Backbone interact. energy: 0.499
local terms energy: -97.234135
where:
bonds (distance) C4'-P energy: -17.129
bonds (distance) P-C4' energy: -18.565
flat angles C4'-P-C4' energy: -20.518
flat angles P-C4'-P energy: -13.822
tors. eta vs tors. theta energy: -27.200
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 386
Temperature: 1.092857
Total energy: -323.142030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.142030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.261197 (E_RNA)
where:
Base-Base interactions energy: -247.663
where: short stacking energy: -96.538
Base-Backbone interact. energy: 0.472
local terms energy: -76.070353
where:
bonds (distance) C4'-P energy: -15.378
bonds (distance) P-C4' energy: -13.889
flat angles C4'-P-C4' energy: -15.387
flat angles P-C4'-P energy: -9.245
tors. eta vs tors. theta energy: -22.171
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: 5
=====================================
Write number: 386
Temperature: 1.157143
Total energy: -318.238625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.238625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.415259 (E_RNA)
where:
Base-Base interactions energy: -222.323
where: short stacking energy: -90.186
Base-Backbone interact. energy: -0.619
local terms energy: -95.472718
where:
bonds (distance) C4'-P energy: -17.283
bonds (distance) P-C4' energy: -21.411
flat angles C4'-P-C4' energy: -20.518
flat angles P-C4'-P energy: -11.931
tors. eta vs tors. theta energy: -24.331
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 386
Temperature: 1.221429
Total energy: -303.701209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.701209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.908931 (E_RNA)
where:
Base-Base interactions energy: -217.335
where: short stacking energy: -89.604
Base-Backbone interact. energy: -0.418
local terms energy: -86.156135
where:
bonds (distance) C4'-P energy: -14.872
bonds (distance) P-C4' energy: -15.098
flat angles C4'-P-C4' energy: -22.034
flat angles P-C4'-P energy: -12.389
tors. eta vs tors. theta energy: -21.764
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 386
Temperature: 1.285714
Total energy: -291.203912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.203912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.375612 (E_RNA)
where:
Base-Base interactions energy: -206.813
where: short stacking energy: -87.969
Base-Backbone interact. energy: -0.092
local terms energy: -84.471255
where:
bonds (distance) C4'-P energy: -14.752
bonds (distance) P-C4' energy: -14.507
flat angles C4'-P-C4' energy: -15.480
flat angles P-C4'-P energy: -13.564
tors. eta vs tors. theta energy: -26.169
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: 8
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -282.326288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.326288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.531844 (E_RNA)
where:
Base-Base interactions energy: -198.561
where: short stacking energy: -71.993
Base-Backbone interact. energy: -0.460
local terms energy: -83.510324
where:
bonds (distance) C4'-P energy: -14.987
bonds (distance) P-C4' energy: -18.570
flat angles C4'-P-C4' energy: -18.084
flat angles P-C4'-P energy: -12.209
tors. eta vs tors. theta energy: -19.660
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -351.054654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.054654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.096021 (E_RNA)
where:
Base-Base interactions energy: -253.053
where: short stacking energy: -104.004
Base-Backbone interact. energy: -0.507
local terms energy: -97.535612
where:
bonds (distance) C4'-P energy: -18.581
bonds (distance) P-C4' energy: -20.517
flat angles C4'-P-C4' energy: -17.475
flat angles P-C4'-P energy: -12.288
tors. eta vs tors. theta energy: -28.675
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: 1
=====================================
Write number: 387
Temperature: 0.964286
Total energy: -354.760459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.760459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.800825 (E_RNA)
where:
Base-Base interactions energy: -251.534
where: short stacking energy: -100.072
Base-Backbone interact. energy: 0.477
local terms energy: -103.743509
where:
bonds (distance) C4'-P energy: -20.349
bonds (distance) P-C4' energy: -22.373
flat angles C4'-P-C4' energy: -22.258
flat angles P-C4'-P energy: -12.929
tors. eta vs tors. theta energy: -25.833
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 387
Temperature: 1.028571
Total energy: -331.610911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.610911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.681687 (E_RNA)
where:
Base-Base interactions energy: -240.905
where: short stacking energy: -92.280
Base-Backbone interact. energy: -0.340
local terms energy: -90.436160
where:
bonds (distance) C4'-P energy: -16.420
bonds (distance) P-C4' energy: -21.239
flat angles C4'-P-C4' energy: -17.280
flat angles P-C4'-P energy: -14.067
tors. eta vs tors. theta energy: -21.429
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: 5
=====================================
Write number: 387
Temperature: 1.092857
Total energy: -318.470105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.470105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.502319 (E_RNA)
where:
Base-Base interactions energy: -233.207
where: short stacking energy: -91.183
Base-Backbone interact. energy: -0.229
local terms energy: -85.066435
where:
bonds (distance) C4'-P energy: -11.541
bonds (distance) P-C4' energy: -22.811
flat angles C4'-P-C4' energy: -18.009
flat angles P-C4'-P energy: -12.553
tors. eta vs tors. theta energy: -20.152
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 387
Temperature: 1.157143
Total energy: -306.723791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.723791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.840977 (E_RNA)
where:
Base-Base interactions energy: -220.769
where: short stacking energy: -85.706
Base-Backbone interact. energy: -1.092
local terms energy: -84.979959
where:
bonds (distance) C4'-P energy: -13.902
bonds (distance) P-C4' energy: -19.403
flat angles C4'-P-C4' energy: -19.878
flat angles P-C4'-P energy: -12.870
tors. eta vs tors. theta energy: -18.928
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 387
Temperature: 1.221429
Total energy: -310.195089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.195089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.276480 (E_RNA)
where:
Base-Base interactions energy: -221.882
where: short stacking energy: -84.838
Base-Backbone interact. energy: -0.656
local terms energy: -87.738467
where:
bonds (distance) C4'-P energy: -15.727
bonds (distance) P-C4' energy: -19.541
flat angles C4'-P-C4' energy: -18.753
flat angles P-C4'-P energy: -11.965
tors. eta vs tors. theta energy: -21.751
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 387
Temperature: 1.285714
Total energy: -278.260818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.260818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.326985 (E_RNA)
where:
Base-Base interactions energy: -211.810
where: short stacking energy: -76.764
Base-Backbone interact. energy: -1.644
local terms energy: -64.872205
where:
bonds (distance) C4'-P energy: -13.679
bonds (distance) P-C4' energy: -10.854
flat angles C4'-P-C4' energy: -18.050
flat angles P-C4'-P energy: -5.441
tors. eta vs tors. theta energy: -16.848
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: 8
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -289.059172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.059172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.081581 (E_RNA)
where:
Base-Base interactions energy: -210.695
where: short stacking energy: -79.021
Base-Backbone interact. energy: 0.494
local terms energy: -78.880771
where:
bonds (distance) C4'-P energy: -18.632
bonds (distance) P-C4' energy: -14.755
flat angles C4'-P-C4' energy: -18.313
flat angles P-C4'-P energy: -6.599
tors. eta vs tors. theta energy: -20.582
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: 1, replica: 1
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -360.233089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.233089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.247806 (E_RNA)
where:
Base-Base interactions energy: -257.923
where: short stacking energy: -101.909
Base-Backbone interact. energy: -0.434
local terms energy: -101.890814
where:
bonds (distance) C4'-P energy: -15.845
bonds (distance) P-C4' energy: -24.138
flat angles C4'-P-C4' energy: -20.317
flat angles P-C4'-P energy: -14.809
tors. eta vs tors. theta energy: -26.782
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 388
Temperature: 0.964286
Total energy: -344.971905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.971905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.984734 (E_RNA)
where:
Base-Base interactions energy: -250.961
where: short stacking energy: -97.386
Base-Backbone interact. energy: 0.575
local terms energy: -94.598408
where:
bonds (distance) C4'-P energy: -16.163
bonds (distance) P-C4' energy: -19.484
flat angles C4'-P-C4' energy: -19.629
flat angles P-C4'-P energy: -16.320
tors. eta vs tors. theta energy: -23.003
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 388
Temperature: 1.028571
Total energy: -326.577823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.577823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.670235 (E_RNA)
where:
Base-Base interactions energy: -232.091
where: short stacking energy: -92.574
Base-Backbone interact. energy: -0.242
local terms energy: -94.337173
where:
bonds (distance) C4'-P energy: -13.803
bonds (distance) P-C4' energy: -19.357
flat angles C4'-P-C4' energy: -23.025
flat angles P-C4'-P energy: -12.441
tors. eta vs tors. theta energy: -25.711
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 388
Temperature: 1.092857
Total energy: -330.336072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.336072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.631552 (E_RNA)
where:
Base-Base interactions energy: -234.240
where: short stacking energy: -99.204
Base-Backbone interact. energy: 0.352
local terms energy: -96.744170
where:
bonds (distance) C4'-P energy: -12.083
bonds (distance) P-C4' energy: -21.726
flat angles C4'-P-C4' energy: -21.804
flat angles P-C4'-P energy: -17.156
tors. eta vs tors. theta energy: -23.975
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 388
Temperature: 1.157143
Total energy: -302.335486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.335486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.397470 (E_RNA)
where:
Base-Base interactions energy: -212.049
where: short stacking energy: -84.065
Base-Backbone interact. energy: 1.911
local terms energy: -92.259105
where:
bonds (distance) C4'-P energy: -16.189
bonds (distance) P-C4' energy: -23.233
flat angles C4'-P-C4' energy: -15.564
flat angles P-C4'-P energy: -14.617
tors. eta vs tors. theta energy: -22.656
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 388
Temperature: 1.221429
Total energy: -300.246734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.246734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.415355 (E_RNA)
where:
Base-Base interactions energy: -219.135
where: short stacking energy: -77.320
Base-Backbone interact. energy: -0.377
local terms energy: -80.904048
where:
bonds (distance) C4'-P energy: -17.439
bonds (distance) P-C4' energy: -14.508
flat angles C4'-P-C4' energy: -19.541
flat angles P-C4'-P energy: -10.768
tors. eta vs tors. theta energy: -18.648
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: 6
=====================================
Write number: 388
Temperature: 1.285714
Total energy: -288.006227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.006227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.179830 (E_RNA)
where:
Base-Base interactions energy: -201.317
where: short stacking energy: -77.121
Base-Backbone interact. energy: -0.479
local terms energy: -86.383549
where:
bonds (distance) C4'-P energy: -19.577
bonds (distance) P-C4' energy: -19.884
flat angles C4'-P-C4' energy: -14.818
flat angles P-C4'-P energy: -8.651
tors. eta vs tors. theta energy: -23.453
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -291.607143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.607143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.799100 (E_RNA)
where:
Base-Base interactions energy: -213.194
where: short stacking energy: -79.462
Base-Backbone interact. energy: -0.806
local terms energy: -77.799268
where:
bonds (distance) C4'-P energy: -17.725
bonds (distance) P-C4' energy: -12.366
flat angles C4'-P-C4' energy: -19.995
flat angles P-C4'-P energy: -10.683
tors. eta vs tors. theta energy: -17.030
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: 389
Temperature: 0.900000
Total energy: -351.751468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.751468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.757841 (E_RNA)
where:
Base-Base interactions energy: -251.820
where: short stacking energy: -95.075
Base-Backbone interact. energy: -0.170
local terms energy: -99.767833
where:
bonds (distance) C4'-P energy: -19.794
bonds (distance) P-C4' energy: -20.003
flat angles C4'-P-C4' energy: -21.927
flat angles P-C4'-P energy: -14.685
tors. eta vs tors. theta energy: -23.359
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: 389
Temperature: 0.964286
Total energy: -348.534673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.534673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.614383 (E_RNA)
where:
Base-Base interactions energy: -249.108
where: short stacking energy: -93.679
Base-Backbone interact. energy: 0.067
local terms energy: -99.574026
where:
bonds (distance) C4'-P energy: -22.390
bonds (distance) P-C4' energy: -18.703
flat angles C4'-P-C4' energy: -22.372
flat angles P-C4'-P energy: -13.129
tors. eta vs tors. theta energy: -22.980
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: 389
Temperature: 1.028571
Total energy: -334.880234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.880234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.073229 (E_RNA)
where:
Base-Base interactions energy: -235.636
where: short stacking energy: -89.286
Base-Backbone interact. energy: -0.982
local terms energy: -98.454626
where:
bonds (distance) C4'-P energy: -21.640
bonds (distance) P-C4' energy: -21.283
flat angles C4'-P-C4' energy: -17.351
flat angles P-C4'-P energy: -13.422
tors. eta vs tors. theta energy: -24.759
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 389
Temperature: 1.092857
Total energy: -329.406653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.406653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.474453 (E_RNA)
where:
Base-Base interactions energy: -234.596
where: short stacking energy: -98.571
Base-Backbone interact. energy: -1.033
local terms energy: -93.846027
where:
bonds (distance) C4'-P energy: -14.146
bonds (distance) P-C4' energy: -16.162
flat angles C4'-P-C4' energy: -22.871
flat angles P-C4'-P energy: -14.647
tors. eta vs tors. theta energy: -26.019
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 389
Temperature: 1.157143
Total energy: -317.755182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.755182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.770449 (E_RNA)
where:
Base-Base interactions energy: -231.758
where: short stacking energy: -97.114
Base-Backbone interact. energy: -0.684
local terms energy: -85.328086
where:
bonds (distance) C4'-P energy: -18.578
bonds (distance) P-C4' energy: -14.578
flat angles C4'-P-C4' energy: -17.708
flat angles P-C4'-P energy: -9.531
tors. eta vs tors. theta energy: -24.932
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: 6
=====================================
Write number: 389
Temperature: 1.221429
Total energy: -301.021694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.021694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.075445 (E_RNA)
where:
Base-Base interactions energy: -215.877
where: short stacking energy: -84.082
Base-Backbone interact. energy: -0.285
local terms energy: -84.913366
where:
bonds (distance) C4'-P energy: -10.268
bonds (distance) P-C4' energy: -21.088
flat angles C4'-P-C4' energy: -15.908
flat angles P-C4'-P energy: -12.933
tors. eta vs tors. theta energy: -24.716
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: 389
Temperature: 1.285714
Total energy: -306.420072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.420072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.682207 (E_RNA)
where:
Base-Base interactions energy: -227.831
where: short stacking energy: -84.174
Base-Backbone interact. energy: 8.379
local terms energy: -87.229721
where:
bonds (distance) C4'-P energy: -13.924
bonds (distance) P-C4' energy: -22.092
flat angles C4'-P-C4' energy: -18.768
flat angles P-C4'-P energy: -10.432
tors. eta vs tors. theta energy: -22.014
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -295.851525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.851525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.905230 (E_RNA)
where:
Base-Base interactions energy: -211.889
where: short stacking energy: -83.268
Base-Backbone interact. energy: 3.669
local terms energy: -87.685612
where:
bonds (distance) C4'-P energy: -16.727
bonds (distance) P-C4' energy: -19.300
flat angles C4'-P-C4' energy: -18.824
flat angles P-C4'-P energy: -9.714
tors. eta vs tors. theta energy: -23.121
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: 1
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -356.891281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.891281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.042991 (E_RNA)
where:
Base-Base interactions energy: -255.482
where: short stacking energy: -103.415
Base-Backbone interact. energy: 0.101
local terms energy: -101.662443
where:
bonds (distance) C4'-P energy: -18.159
bonds (distance) P-C4' energy: -21.781
flat angles C4'-P-C4' energy: -21.943
flat angles P-C4'-P energy: -13.832
tors. eta vs tors. theta energy: -25.947
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 390
Temperature: 0.964286
Total energy: -348.384875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.384875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.420329 (E_RNA)
where:
Base-Base interactions energy: -248.040
where: short stacking energy: -92.808
Base-Backbone interact. energy: -0.997
local terms energy: -99.383536
where:
bonds (distance) C4'-P energy: -17.707
bonds (distance) P-C4' energy: -23.151
flat angles C4'-P-C4' energy: -18.839
flat angles P-C4'-P energy: -15.887
tors. eta vs tors. theta energy: -23.800
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 390
Temperature: 1.028571
Total energy: -346.289921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.289921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.330984 (E_RNA)
where:
Base-Base interactions energy: -246.328
where: short stacking energy: -96.026
Base-Backbone interact. energy: -0.212
local terms energy: -99.791166
where:
bonds (distance) C4'-P energy: -18.609
bonds (distance) P-C4' energy: -18.991
flat angles C4'-P-C4' energy: -21.094
flat angles P-C4'-P energy: -17.822
tors. eta vs tors. theta energy: -23.276
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: 4
=====================================
Write number: 390
Temperature: 1.092857
Total energy: -318.206863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.206863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.247629 (E_RNA)
where:
Base-Base interactions energy: -231.344
where: short stacking energy: -80.854
Base-Backbone interact. energy: -0.345
local terms energy: -86.558730
where:
bonds (distance) C4'-P energy: -20.481
bonds (distance) P-C4' energy: -20.340
flat angles C4'-P-C4' energy: -13.651
flat angles P-C4'-P energy: -12.005
tors. eta vs tors. theta energy: -20.081
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: 6
=====================================
Write number: 390
Temperature: 1.157143
Total energy: -311.226047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.226047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.613253 (E_RNA)
where:
Base-Base interactions energy: -222.310
where: short stacking energy: -86.135
Base-Backbone interact. energy: 0.018
local terms energy: -89.322086
where:
bonds (distance) C4'-P energy: -21.409
bonds (distance) P-C4' energy: -20.105
flat angles C4'-P-C4' energy: -17.828
flat angles P-C4'-P energy: -10.031
tors. eta vs tors. theta energy: -19.949
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 390
Temperature: 1.221429
Total energy: -309.549032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.549032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.831991 (E_RNA)
where:
Base-Base interactions energy: -218.267
where: short stacking energy: -84.676
Base-Backbone interact. energy: -0.719
local terms energy: -90.845944
where:
bonds (distance) C4'-P energy: -20.553
bonds (distance) P-C4' energy: -13.866
flat angles C4'-P-C4' energy: -22.274
flat angles P-C4'-P energy: -10.980
tors. eta vs tors. theta energy: -23.173
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 390
Temperature: 1.285714
Total energy: -299.942288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.942288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.050058 (E_RNA)
where:
Base-Base interactions energy: -219.721
where: short stacking energy: -93.470
Base-Backbone interact. energy: -1.189
local terms energy: -79.139702
where:
bonds (distance) C4'-P energy: -9.747
bonds (distance) P-C4' energy: -12.207
flat angles C4'-P-C4' energy: -19.846
flat angles P-C4'-P energy: -10.839
tors. eta vs tors. theta energy: -26.501
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: 8
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -299.057327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.057327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.351795 (E_RNA)
where:
Base-Base interactions energy: -210.594
where: short stacking energy: -78.372
Base-Backbone interact. energy: -0.446
local terms energy: -88.311557
where:
bonds (distance) C4'-P energy: -17.729
bonds (distance) P-C4' energy: -19.417
flat angles C4'-P-C4' energy: -20.465
flat angles P-C4'-P energy: -9.495
tors. eta vs tors. theta energy: -21.205
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: 1
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -353.834871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.834871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.044319 (E_RNA)
where:
Base-Base interactions energy: -253.547
where: short stacking energy: -96.779
Base-Backbone interact. energy: -0.215
local terms energy: -100.282213
where:
bonds (distance) C4'-P energy: -19.767
bonds (distance) P-C4' energy: -18.610
flat angles C4'-P-C4' energy: -18.361
flat angles P-C4'-P energy: -17.429
tors. eta vs tors. theta energy: -26.115
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: 2, replica: 5
=====================================
Write number: 391
Temperature: 0.964286
Total energy: -341.378170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.378170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.450205 (E_RNA)
where:
Base-Base interactions energy: -242.792
where: short stacking energy: -95.941
Base-Backbone interact. energy: -0.438
local terms energy: -98.220193
where:
bonds (distance) C4'-P energy: -21.542
bonds (distance) P-C4' energy: -23.616
flat angles C4'-P-C4' energy: -21.410
flat angles P-C4'-P energy: -11.461
tors. eta vs tors. theta energy: -20.191
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 391
Temperature: 1.028571
Total energy: -344.072333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.072333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.489046 (E_RNA)
where:
Base-Base interactions energy: -245.937
where: short stacking energy: -93.157
Base-Backbone interact. energy: 2.525
local terms energy: -101.077833
where:
bonds (distance) C4'-P energy: -21.834
bonds (distance) P-C4' energy: -19.023
flat angles C4'-P-C4' energy: -22.164
flat angles P-C4'-P energy: -12.128
tors. eta vs tors. theta energy: -25.929
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 391
Temperature: 1.092857
Total energy: -326.407901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.407901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.489892 (E_RNA)
where:
Base-Base interactions energy: -235.645
where: short stacking energy: -95.449
Base-Backbone interact. energy: -0.683
local terms energy: -90.162146
where:
bonds (distance) C4'-P energy: -17.459
bonds (distance) P-C4' energy: -18.643
flat angles C4'-P-C4' energy: -21.114
flat angles P-C4'-P energy: -13.822
tors. eta vs tors. theta energy: -19.124
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 391
Temperature: 1.157143
Total energy: -309.313455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.313455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.378691 (E_RNA)
where:
Base-Base interactions energy: -219.958
where: short stacking energy: -80.994
Base-Backbone interact. energy: -1.082
local terms energy: -88.339536
where:
bonds (distance) C4'-P energy: -14.695
bonds (distance) P-C4' energy: -18.721
flat angles C4'-P-C4' energy: -17.436
flat angles P-C4'-P energy: -16.919
tors. eta vs tors. theta energy: -20.570
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 391
Temperature: 1.221429
Total energy: -291.166343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.166343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.469647 (E_RNA)
where:
Base-Base interactions energy: -210.003
where: short stacking energy: -73.326
Base-Backbone interact. energy: 1.130
local terms energy: -82.596850
where:
bonds (distance) C4'-P energy: -16.930
bonds (distance) P-C4' energy: -17.922
flat angles C4'-P-C4' energy: -17.211
flat angles P-C4'-P energy: -14.569
tors. eta vs tors. theta energy: -15.966
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: 7, replica: 2
=====================================
Write number: 391
Temperature: 1.285714
Total energy: -307.450750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.450750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.450750 (E_RNA)
where:
Base-Base interactions energy: -216.313
where: short stacking energy: -77.950
Base-Backbone interact. energy: -0.549
local terms energy: -90.588217
where:
bonds (distance) C4'-P energy: -18.817
bonds (distance) P-C4' energy: -21.422
flat angles C4'-P-C4' energy: -16.839
flat angles P-C4'-P energy: -13.245
tors. eta vs tors. theta energy: -20.265
Dist. restrs. and SS energy: 0.000 (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: 8
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -293.262520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.262520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.285575 (E_RNA)
where:
Base-Base interactions energy: -206.940
where: short stacking energy: -85.064
Base-Backbone interact. energy: 0.125
local terms energy: -86.471235
where:
bonds (distance) C4'-P energy: -15.211
bonds (distance) P-C4' energy: -17.069
flat angles C4'-P-C4' energy: -22.087
flat angles P-C4'-P energy: -12.236
tors. eta vs tors. theta energy: -19.867
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -358.780530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.780530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.893195 (E_RNA)
where:
Base-Base interactions energy: -258.159
where: short stacking energy: -109.038
Base-Backbone interact. energy: -0.492
local terms energy: -100.241441
where:
bonds (distance) C4'-P energy: -20.932
bonds (distance) P-C4' energy: -17.603
flat angles C4'-P-C4' energy: -23.680
flat angles P-C4'-P energy: -10.889
tors. eta vs tors. theta energy: -27.138
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 392
Temperature: 0.964286
Total energy: -340.670584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.670584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.933597 (E_RNA)
where:
Base-Base interactions energy: -246.795
where: short stacking energy: -103.295
Base-Backbone interact. energy: -0.854
local terms energy: -93.284804
where:
bonds (distance) C4'-P energy: -19.270
bonds (distance) P-C4' energy: -19.178
flat angles C4'-P-C4' energy: -17.879
flat angles P-C4'-P energy: -11.731
tors. eta vs tors. theta energy: -25.227
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: 3
=====================================
Write number: 392
Temperature: 1.028571
Total energy: -339.006158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.006158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.039944 (E_RNA)
where:
Base-Base interactions energy: -238.292
where: short stacking energy: -90.628
Base-Backbone interact. energy: 1.108
local terms energy: -101.855555
where:
bonds (distance) C4'-P energy: -18.981
bonds (distance) P-C4' energy: -22.228
flat angles C4'-P-C4' energy: -19.249
flat angles P-C4'-P energy: -15.273
tors. eta vs tors. theta energy: -26.124
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 392
Temperature: 1.092857
Total energy: -330.785727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.785727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.786813 (E_RNA)
where:
Base-Base interactions energy: -237.601
where: short stacking energy: -95.054
Base-Backbone interact. energy: -1.565
local terms energy: -91.621412
where:
bonds (distance) C4'-P energy: -20.913
bonds (distance) P-C4' energy: -19.610
flat angles C4'-P-C4' energy: -18.156
flat angles P-C4'-P energy: -10.843
tors. eta vs tors. theta energy: -22.100
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: 7
=====================================
Write number: 392
Temperature: 1.157143
Total energy: -304.555085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.555085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.620549 (E_RNA)
where:
Base-Base interactions energy: -213.749
where: short stacking energy: -83.624
Base-Backbone interact. energy: -0.251
local terms energy: -90.619829
where:
bonds (distance) C4'-P energy: -17.628
bonds (distance) P-C4' energy: -20.455
flat angles C4'-P-C4' energy: -19.049
flat angles P-C4'-P energy: -10.667
tors. eta vs tors. theta energy: -22.821
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: 392
Temperature: 1.221429
Total energy: -310.139811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.139811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.166990 (E_RNA)
where:
Base-Base interactions energy: -225.472
where: short stacking energy: -86.971
Base-Backbone interact. energy: -0.862
local terms energy: -83.832991
where:
bonds (distance) C4'-P energy: -17.975
bonds (distance) P-C4' energy: -11.780
flat angles C4'-P-C4' energy: -19.709
flat angles P-C4'-P energy: -11.787
tors. eta vs tors. theta energy: -22.582
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 392
Temperature: 1.285714
Total energy: -294.560200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.560200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.843480 (E_RNA)
where:
Base-Base interactions energy: -209.054
where: short stacking energy: -82.510
Base-Backbone interact. energy: 1.498
local terms energy: -87.286963
where:
bonds (distance) C4'-P energy: -9.993
bonds (distance) P-C4' energy: -18.383
flat angles C4'-P-C4' energy: -23.511
flat angles P-C4'-P energy: -13.712
tors. eta vs tors. theta energy: -21.689
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: 8
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -294.927858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.927858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.237053 (E_RNA)
where:
Base-Base interactions energy: -200.450
where: short stacking energy: -67.784
Base-Backbone interact. energy: -1.065
local terms energy: -93.721949
where:
bonds (distance) C4'-P energy: -21.388
bonds (distance) P-C4' energy: -18.575
flat angles C4'-P-C4' energy: -19.806
flat angles P-C4'-P energy: -12.431
tors. eta vs tors. theta energy: -21.521
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -349.827653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.827653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.904585 (E_RNA)
where:
Base-Base interactions energy: -248.221
where: short stacking energy: -96.291
Base-Backbone interact. energy: 0.110
local terms energy: -101.793750
where:
bonds (distance) C4'-P energy: -17.417
bonds (distance) P-C4' energy: -21.053
flat angles C4'-P-C4' energy: -23.971
flat angles P-C4'-P energy: -13.634
tors. eta vs tors. theta energy: -25.719
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: 393
Temperature: 0.964286
Total energy: -334.451108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.451108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.750196 (E_RNA)
where:
Base-Base interactions energy: -242.648
where: short stacking energy: -99.257
Base-Backbone interact. energy: -0.430
local terms energy: -91.671623
where:
bonds (distance) C4'-P energy: -15.786
bonds (distance) P-C4' energy: -22.824
flat angles C4'-P-C4' energy: -18.086
flat angles P-C4'-P energy: -11.205
tors. eta vs tors. theta energy: -23.771
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 393
Temperature: 1.028571
Total energy: -336.850023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.850023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.965475 (E_RNA)
where:
Base-Base interactions energy: -248.985
where: short stacking energy: -100.230
Base-Backbone interact. energy: -0.116
local terms energy: -87.864173
where:
bonds (distance) C4'-P energy: -11.535
bonds (distance) P-C4' energy: -21.231
flat angles C4'-P-C4' energy: -17.814
flat angles P-C4'-P energy: -11.944
tors. eta vs tors. theta energy: -25.340
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 393
Temperature: 1.092857
Total energy: -310.317396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.317396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.724308 (E_RNA)
where:
Base-Base interactions energy: -218.798
where: short stacking energy: -85.875
Base-Backbone interact. energy: -0.398
local terms energy: -91.528736
where:
bonds (distance) C4'-P energy: -18.370
bonds (distance) P-C4' energy: -16.294
flat angles C4'-P-C4' energy: -20.192
flat angles P-C4'-P energy: -14.663
tors. eta vs tors. theta energy: -22.011
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: 5, replica: 6
=====================================
Write number: 393
Temperature: 1.157143
Total energy: -315.182433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.182433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.216563 (E_RNA)
where:
Base-Base interactions energy: -225.703
where: short stacking energy: -81.043
Base-Backbone interact. energy: 1.569
local terms energy: -91.082782
where:
bonds (distance) C4'-P energy: -16.046
bonds (distance) P-C4' energy: -19.542
flat angles C4'-P-C4' energy: -18.485
flat angles P-C4'-P energy: -16.453
tors. eta vs tors. theta energy: -20.557
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: 393
Temperature: 1.221429
Total energy: -291.001795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.001795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.072430 (E_RNA)
where:
Base-Base interactions energy: -199.968
where: short stacking energy: -69.257
Base-Backbone interact. energy: -0.509
local terms energy: -90.595441
where:
bonds (distance) C4'-P energy: -17.884
bonds (distance) P-C4' energy: -18.116
flat angles C4'-P-C4' energy: -22.506
flat angles P-C4'-P energy: -15.458
tors. eta vs tors. theta energy: -16.632
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 393
Temperature: 1.285714
Total energy: -298.947191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.947191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.170560 (E_RNA)
where:
Base-Base interactions energy: -213.426
where: short stacking energy: -82.963
Base-Backbone interact. energy: -1.176
local terms energy: -84.568628
where:
bonds (distance) C4'-P energy: -16.117
bonds (distance) P-C4' energy: -19.147
flat angles C4'-P-C4' energy: -15.603
flat angles P-C4'-P energy: -6.312
tors. eta vs tors. theta energy: -27.390
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: 8
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -292.074461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.074461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.411705 (E_RNA)
where:
Base-Base interactions energy: -211.785
where: short stacking energy: -78.993
Base-Backbone interact. energy: 0.246
local terms energy: -80.872999
where:
bonds (distance) C4'-P energy: -15.700
bonds (distance) P-C4' energy: -18.915
flat angles C4'-P-C4' energy: -18.500
flat angles P-C4'-P energy: -9.634
tors. eta vs tors. theta energy: -18.124
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: 1
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -355.811435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.811435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.869955 (E_RNA)
where:
Base-Base interactions energy: -250.584
where: short stacking energy: -101.875
Base-Backbone interact. energy: 0.851
local terms energy: -106.136019
where:
bonds (distance) C4'-P energy: -20.097
bonds (distance) P-C4' energy: -21.897
flat angles C4'-P-C4' energy: -22.742
flat angles P-C4'-P energy: -14.809
tors. eta vs tors. theta energy: -26.592
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 394
Temperature: 0.964286
Total energy: -341.839840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.839840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.840051 (E_RNA)
where:
Base-Base interactions energy: -242.930
where: short stacking energy: -103.599
Base-Backbone interact. energy: -0.219
local terms energy: -98.690487
where:
bonds (distance) C4'-P energy: -18.482
bonds (distance) P-C4' energy: -19.097
flat angles C4'-P-C4' energy: -21.765
flat angles P-C4'-P energy: -13.183
tors. eta vs tors. theta energy: -26.164
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 394
Temperature: 1.028571
Total energy: -324.412415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.412415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.443238 (E_RNA)
where:
Base-Base interactions energy: -232.665
where: short stacking energy: -84.240
Base-Backbone interact. energy: -0.803
local terms energy: -90.975499
where:
bonds (distance) C4'-P energy: -19.330
bonds (distance) P-C4' energy: -21.063
flat angles C4'-P-C4' energy: -14.436
flat angles P-C4'-P energy: -15.058
tors. eta vs tors. theta energy: -21.088
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 394
Temperature: 1.092857
Total energy: -347.989490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.989490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.127147 (E_RNA)
where:
Base-Base interactions energy: -251.616
where: short stacking energy: -100.242
Base-Backbone interact. energy: 1.015
local terms energy: -97.526931
where:
bonds (distance) C4'-P energy: -18.767
bonds (distance) P-C4' energy: -19.912
flat angles C4'-P-C4' energy: -21.896
flat angles P-C4'-P energy: -10.683
tors. eta vs tors. theta energy: -26.270
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: 394
Temperature: 1.157143
Total energy: -295.447483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.447483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.508472 (E_RNA)
where:
Base-Base interactions energy: -204.363
where: short stacking energy: -82.191
Base-Backbone interact. energy: -1.183
local terms energy: -89.962085
where:
bonds (distance) C4'-P energy: -17.077
bonds (distance) P-C4' energy: -18.100
flat angles C4'-P-C4' energy: -17.493
flat angles P-C4'-P energy: -12.419
tors. eta vs tors. theta energy: -24.874
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 394
Temperature: 1.221429
Total energy: -314.791032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.791032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.803250 (E_RNA)
where:
Base-Base interactions energy: -226.949
where: short stacking energy: -94.729
Base-Backbone interact. energy: 0.660
local terms energy: -88.514310
where:
bonds (distance) C4'-P energy: -17.864
bonds (distance) P-C4' energy: -14.222
flat angles C4'-P-C4' energy: -22.104
flat angles P-C4'-P energy: -12.366
tors. eta vs tors. theta energy: -21.957
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: 8
=====================================
Write number: 394
Temperature: 1.285714
Total energy: -266.390201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.390201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.614921 (E_RNA)
where:
Base-Base interactions energy: -194.566
where: short stacking energy: -72.772
Base-Backbone interact. energy: -0.209
local terms energy: -71.840153
where:
bonds (distance) C4'-P energy: -13.358
bonds (distance) P-C4' energy: -16.769
flat angles C4'-P-C4' energy: -19.371
flat angles P-C4'-P energy: -10.790
tors. eta vs tors. theta energy: -11.552
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: 8, replica: 2
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -279.361134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.361134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.580075 (E_RNA)
where:
Base-Base interactions energy: -201.968
where: short stacking energy: -71.395
Base-Backbone interact. energy: -0.355
local terms energy: -77.256672
where:
bonds (distance) C4'-P energy: -15.331
bonds (distance) P-C4' energy: -12.438
flat angles C4'-P-C4' energy: -18.962
flat angles P-C4'-P energy: -12.089
tors. eta vs tors. theta energy: -18.436
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: 1, replica: 1
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -353.166976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.166976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.192153 (E_RNA)
where:
Base-Base interactions energy: -252.885
where: short stacking energy: -97.473
Base-Backbone interact. energy: -0.907
local terms energy: -99.399711
where:
bonds (distance) C4'-P energy: -16.909
bonds (distance) P-C4' energy: -19.115
flat angles C4'-P-C4' energy: -21.128
flat angles P-C4'-P energy: -16.342
tors. eta vs tors. theta energy: -25.906
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: 5
=====================================
Write number: 395
Temperature: 0.964286
Total energy: -341.942700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.942700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.032023 (E_RNA)
where:
Base-Base interactions energy: -244.244
where: short stacking energy: -104.588
Base-Backbone interact. energy: -0.804
local terms energy: -96.983817
where:
bonds (distance) C4'-P energy: -17.724
bonds (distance) P-C4' energy: -17.910
flat angles C4'-P-C4' energy: -21.656
flat angles P-C4'-P energy: -14.277
tors. eta vs tors. theta energy: -25.417
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 395
Temperature: 1.028571
Total energy: -334.454887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.454887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.701169 (E_RNA)
where:
Base-Base interactions energy: -238.195
where: short stacking energy: -90.738
Base-Backbone interact. energy: -0.433
local terms energy: -96.073257
where:
bonds (distance) C4'-P energy: -17.823
bonds (distance) P-C4' energy: -20.639
flat angles C4'-P-C4' energy: -21.966
flat angles P-C4'-P energy: -11.716
tors. eta vs tors. theta energy: -23.929
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 395
Temperature: 1.092857
Total energy: -347.699428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.699428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.722091 (E_RNA)
where:
Base-Base interactions energy: -249.763
where: short stacking energy: -102.117
Base-Backbone interact. energy: -0.255
local terms energy: -97.703904
where:
bonds (distance) C4'-P energy: -17.356
bonds (distance) P-C4' energy: -19.858
flat angles C4'-P-C4' energy: -19.315
flat angles P-C4'-P energy: -14.251
tors. eta vs tors. theta energy: -26.924
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 395
Temperature: 1.157143
Total energy: -299.918788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.918788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.974539 (E_RNA)
where:
Base-Base interactions energy: -224.043
where: short stacking energy: -86.886
Base-Backbone interact. energy: 1.466
local terms energy: -77.397550
where:
bonds (distance) C4'-P energy: -7.619
bonds (distance) P-C4' energy: -21.668
flat angles C4'-P-C4' energy: -19.403
flat angles P-C4'-P energy: -12.197
tors. eta vs tors. theta energy: -16.509
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: 395
Temperature: 1.221429
Total energy: -310.442077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.442077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.651869 (E_RNA)
where:
Base-Base interactions energy: -225.182
where: short stacking energy: -86.526
Base-Backbone interact. energy: -0.251
local terms energy: -85.219114
where:
bonds (distance) C4'-P energy: -14.218
bonds (distance) P-C4' energy: -17.874
flat angles C4'-P-C4' energy: -16.457
flat angles P-C4'-P energy: -12.639
tors. eta vs tors. theta energy: -24.031
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: 8
=====================================
Write number: 395
Temperature: 1.285714
Total energy: -277.550950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.550950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.916450 (E_RNA)
where:
Base-Base interactions energy: -193.005
where: short stacking energy: -79.151
Base-Backbone interact. energy: -0.344
local terms energy: -84.567339
where:
bonds (distance) C4'-P energy: -18.094
bonds (distance) P-C4' energy: -15.262
flat angles C4'-P-C4' energy: -16.813
flat angles P-C4'-P energy: -14.504
tors. eta vs tors. theta energy: -19.894
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -282.167919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.167919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.306624 (E_RNA)
where:
Base-Base interactions energy: -205.648
where: short stacking energy: -78.275
Base-Backbone interact. energy: 0.278
local terms energy: -76.937129
where:
bonds (distance) C4'-P energy: -12.364
bonds (distance) P-C4' energy: -14.265
flat angles C4'-P-C4' energy: -11.899
flat angles P-C4'-P energy: -15.920
tors. eta vs tors. theta energy: -22.489
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: 5
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -336.194669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.194669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.246404 (E_RNA)
where:
Base-Base interactions energy: -235.673
where: short stacking energy: -91.216
Base-Backbone interact. energy: -1.963
local terms energy: -98.610787
where:
bonds (distance) C4'-P energy: -17.456
bonds (distance) P-C4' energy: -21.729
flat angles C4'-P-C4' energy: -19.855
flat angles P-C4'-P energy: -13.211
tors. eta vs tors. theta energy: -26.361
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: 1
=====================================
Write number: 396
Temperature: 0.964286
Total energy: -344.651106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.651106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.711315 (E_RNA)
where:
Base-Base interactions energy: -250.178
where: short stacking energy: -98.410
Base-Backbone interact. energy: -0.127
local terms energy: -94.406334
where:
bonds (distance) C4'-P energy: -18.076
bonds (distance) P-C4' energy: -17.070
flat angles C4'-P-C4' energy: -21.987
flat angles P-C4'-P energy: -16.361
tors. eta vs tors. theta energy: -20.912
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 396
Temperature: 1.028571
Total energy: -337.690704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.690704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.850702 (E_RNA)
where:
Base-Base interactions energy: -241.938
where: short stacking energy: -96.032
Base-Backbone interact. energy: 0.839
local terms energy: -96.751448
where:
bonds (distance) C4'-P energy: -15.273
bonds (distance) P-C4' energy: -21.615
flat angles C4'-P-C4' energy: -20.894
flat angles P-C4'-P energy: -15.099
tors. eta vs tors. theta energy: -23.870
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 396
Temperature: 1.092857
Total energy: -321.620678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.620678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.962243 (E_RNA)
where:
Base-Base interactions energy: -235.970
where: short stacking energy: -87.087
Base-Backbone interact. energy: 1.448
local terms energy: -87.439508
where:
bonds (distance) C4'-P energy: -19.509
bonds (distance) P-C4' energy: -19.669
flat angles C4'-P-C4' energy: -20.595
flat angles P-C4'-P energy: -9.234
tors. eta vs tors. theta energy: -18.432
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: 4
=====================================
Write number: 396
Temperature: 1.157143
Total energy: -320.998446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.998446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.169535 (E_RNA)
where:
Base-Base interactions energy: -230.151
where: short stacking energy: -86.864
Base-Backbone interact. energy: -0.376
local terms energy: -90.642160
where:
bonds (distance) C4'-P energy: -18.452
bonds (distance) P-C4' energy: -20.386
flat angles C4'-P-C4' energy: -19.569
flat angles P-C4'-P energy: -12.039
tors. eta vs tors. theta energy: -20.196
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 396
Temperature: 1.221429
Total energy: -307.744439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.744439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.965255 (E_RNA)
where:
Base-Base interactions energy: -219.348
where: short stacking energy: -91.438
Base-Backbone interact. energy: -0.908
local terms energy: -87.708943
where:
bonds (distance) C4'-P energy: -17.960
bonds (distance) P-C4' energy: -19.129
flat angles C4'-P-C4' energy: -22.777
flat angles P-C4'-P energy: -4.108
tors. eta vs tors. theta energy: -23.735
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 396
Temperature: 1.285714
Total energy: -270.657967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.657967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.753509 (E_RNA)
where:
Base-Base interactions energy: -197.286
where: short stacking energy: -69.278
Base-Backbone interact. energy: -1.924
local terms energy: -71.543065
where:
bonds (distance) C4'-P energy: -13.505
bonds (distance) P-C4' energy: -15.949
flat angles C4'-P-C4' energy: -18.856
flat angles P-C4'-P energy: -11.001
tors. eta vs tors. theta energy: -12.233
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -279.199167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.199167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.756517 (E_RNA)
where:
Base-Base interactions energy: -194.701
where: short stacking energy: -74.765
Base-Backbone interact. energy: -0.253
local terms energy: -84.802311
where:
bonds (distance) C4'-P energy: -16.474
bonds (distance) P-C4' energy: -17.643
flat angles C4'-P-C4' energy: -23.270
flat angles P-C4'-P energy: -9.523
tors. eta vs tors. theta energy: -17.893
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -342.669811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.669811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.896105 (E_RNA)
where:
Base-Base interactions energy: -239.987
where: short stacking energy: -101.986
Base-Backbone interact. energy: -1.070
local terms energy: -101.839891
where:
bonds (distance) C4'-P energy: -20.339
bonds (distance) P-C4' energy: -19.724
flat angles C4'-P-C4' energy: -21.101
flat angles P-C4'-P energy: -15.287
tors. eta vs tors. theta energy: -25.389
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 397
Temperature: 0.964286
Total energy: -348.635071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.635071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.679749 (E_RNA)
where:
Base-Base interactions energy: -246.908
where: short stacking energy: -97.712
Base-Backbone interact. energy: -1.678
local terms energy: -100.093413
where:
bonds (distance) C4'-P energy: -22.659
bonds (distance) P-C4' energy: -16.160
flat angles C4'-P-C4' energy: -20.544
flat angles P-C4'-P energy: -15.091
tors. eta vs tors. theta energy: -25.639
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: 3
=====================================
Write number: 397
Temperature: 1.028571
Total energy: -328.675552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.675552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.702602 (E_RNA)
where:
Base-Base interactions energy: -234.915
where: short stacking energy: -89.306
Base-Backbone interact. energy: -0.109
local terms energy: -93.679042
where:
bonds (distance) C4'-P energy: -15.360
bonds (distance) P-C4' energy: -19.420
flat angles C4'-P-C4' energy: -21.194
flat angles P-C4'-P energy: -14.362
tors. eta vs tors. theta energy: -23.343
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: 7
=====================================
Write number: 397
Temperature: 1.092857
Total energy: -318.148579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.148579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.413837 (E_RNA)
where:
Base-Base interactions energy: -224.270
where: short stacking energy: -97.049
Base-Backbone interact. energy: -0.430
local terms energy: -93.713884
where:
bonds (distance) C4'-P energy: -19.538
bonds (distance) P-C4' energy: -16.849
flat angles C4'-P-C4' energy: -19.525
flat angles P-C4'-P energy: -13.440
tors. eta vs tors. theta energy: -24.361
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: 5, replica: 4
=====================================
Write number: 397
Temperature: 1.157143
Total energy: -318.356361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.356361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.571671 (E_RNA)
where:
Base-Base interactions energy: -233.976
where: short stacking energy: -91.689
Base-Backbone interact. energy: -0.978
local terms energy: -83.618006
where:
bonds (distance) C4'-P energy: -16.458
bonds (distance) P-C4' energy: -11.684
flat angles C4'-P-C4' energy: -18.438
flat angles P-C4'-P energy: -12.186
tors. eta vs tors. theta energy: -24.851
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 397
Temperature: 1.221429
Total energy: -307.976739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.976739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.548092 (E_RNA)
where:
Base-Base interactions energy: -228.570
where: short stacking energy: -86.854
Base-Backbone interact. energy: 0.349
local terms energy: -80.326921
where:
bonds (distance) C4'-P energy: -14.354
bonds (distance) P-C4' energy: -16.033
flat angles C4'-P-C4' energy: -18.189
flat angles P-C4'-P energy: -8.954
tors. eta vs tors. theta energy: -22.799
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: 7, replica: 6
=====================================
Write number: 397
Temperature: 1.285714
Total energy: -288.328931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.328931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.366088 (E_RNA)
where:
Base-Base interactions energy: -214.081
where: short stacking energy: -83.197
Base-Backbone interact. energy: -0.500
local terms energy: -73.785220
where:
bonds (distance) C4'-P energy: -14.893
bonds (distance) P-C4' energy: -13.637
flat angles C4'-P-C4' energy: -17.137
flat angles P-C4'-P energy: -9.021
tors. eta vs tors. theta energy: -19.098
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: 2
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -279.641307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.641307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.702902 (E_RNA)
where:
Base-Base interactions energy: -201.973
where: short stacking energy: -81.066
Base-Backbone interact. energy: -1.309
local terms energy: -76.421046
where:
bonds (distance) C4'-P energy: -19.204
bonds (distance) P-C4' energy: -9.957
flat angles C4'-P-C4' energy: -16.224
flat angles P-C4'-P energy: -11.320
tors. eta vs tors. theta energy: -19.716
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: 5
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -345.844227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.844227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.914894 (E_RNA)
where:
Base-Base interactions energy: -245.591
where: short stacking energy: -98.096
Base-Backbone interact. energy: -0.918
local terms energy: -99.406015
where:
bonds (distance) C4'-P energy: -18.779
bonds (distance) P-C4' energy: -18.878
flat angles C4'-P-C4' energy: -17.591
flat angles P-C4'-P energy: -17.184
tors. eta vs tors. theta energy: -26.973
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: 1
=====================================
Write number: 398
Temperature: 0.964286
Total energy: -340.674930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.674930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.787231 (E_RNA)
where:
Base-Base interactions energy: -243.552
where: short stacking energy: -91.288
Base-Backbone interact. energy: 0.521
local terms energy: -97.755549
where:
bonds (distance) C4'-P energy: -18.272
bonds (distance) P-C4' energy: -20.394
flat angles C4'-P-C4' energy: -21.150
flat angles P-C4'-P energy: -16.517
tors. eta vs tors. theta energy: -21.423
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 398
Temperature: 1.028571
Total energy: -326.470151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.470151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.473946 (E_RNA)
where:
Base-Base interactions energy: -226.384
where: short stacking energy: -96.069
Base-Backbone interact. energy: -1.657
local terms energy: -98.433418
where:
bonds (distance) C4'-P energy: -17.245
bonds (distance) P-C4' energy: -20.840
flat angles C4'-P-C4' energy: -18.795
flat angles P-C4'-P energy: -14.882
tors. eta vs tors. theta energy: -26.672
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: 3
=====================================
Write number: 398
Temperature: 1.092857
Total energy: -324.294212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.294212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.309134 (E_RNA)
where:
Base-Base interactions energy: -233.382
where: short stacking energy: -81.028
Base-Backbone interact. energy: 0.013
local terms energy: -90.939543
where:
bonds (distance) C4'-P energy: -18.178
bonds (distance) P-C4' energy: -20.152
flat angles C4'-P-C4' energy: -18.601
flat angles P-C4'-P energy: -12.737
tors. eta vs tors. theta energy: -21.271
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 398
Temperature: 1.157143
Total energy: -323.881573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.881573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.087803 (E_RNA)
where:
Base-Base interactions energy: -228.215
where: short stacking energy: -86.903
Base-Backbone interact. energy: -0.429
local terms energy: -95.443867
where:
bonds (distance) C4'-P energy: -15.001
bonds (distance) P-C4' energy: -21.334
flat angles C4'-P-C4' energy: -17.914
flat angles P-C4'-P energy: -16.351
tors. eta vs tors. theta energy: -24.845
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 398
Temperature: 1.221429
Total energy: -304.812624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.812624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.122118 (E_RNA)
where:
Base-Base interactions energy: -224.817
where: short stacking energy: -85.724
Base-Backbone interact. energy: -0.651
local terms energy: -79.654213
where:
bonds (distance) C4'-P energy: -10.752
bonds (distance) P-C4' energy: -19.534
flat angles C4'-P-C4' energy: -15.808
flat angles P-C4'-P energy: -11.176
tors. eta vs tors. theta energy: -22.384
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: 7, replica: 2
=====================================
Write number: 398
Temperature: 1.285714
Total energy: -301.332357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.332357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.455629 (E_RNA)
where:
Base-Base interactions energy: -209.474
where: short stacking energy: -82.659
Base-Backbone interact. energy: -1.264
local terms energy: -90.717074
where:
bonds (distance) C4'-P energy: -20.954
bonds (distance) P-C4' energy: -15.993
flat angles C4'-P-C4' energy: -18.743
flat angles P-C4'-P energy: -14.762
tors. eta vs tors. theta energy: -20.265
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: 6
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -299.085055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.085055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.100085 (E_RNA)
where:
Base-Base interactions energy: -209.453
where: short stacking energy: -78.254
Base-Backbone interact. energy: -0.628
local terms energy: -89.018914
where:
bonds (distance) C4'-P energy: -16.813
bonds (distance) P-C4' energy: -18.805
flat angles C4'-P-C4' energy: -17.579
flat angles P-C4'-P energy: -10.326
tors. eta vs tors. theta energy: -25.496
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -333.059819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.059819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.080041 (E_RNA)
where:
Base-Base interactions energy: -238.269
where: short stacking energy: -89.253
Base-Backbone interact. energy: -0.293
local terms energy: -94.518463
where:
bonds (distance) C4'-P energy: -18.032
bonds (distance) P-C4' energy: -18.006
flat angles C4'-P-C4' energy: -22.117
flat angles P-C4'-P energy: -13.450
tors. eta vs tors. theta energy: -22.914
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 399
Temperature: 0.964286
Total energy: -347.054224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.054224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.106917 (E_RNA)
where:
Base-Base interactions energy: -251.742
where: short stacking energy: -97.746
Base-Backbone interact. energy: 1.379
local terms energy: -96.744225
where:
bonds (distance) C4'-P energy: -17.575
bonds (distance) P-C4' energy: -18.487
flat angles C4'-P-C4' energy: -22.559
flat angles P-C4'-P energy: -16.695
tors. eta vs tors. theta energy: -21.428
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 399
Temperature: 1.028571
Total energy: -318.921861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.921861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.932508 (E_RNA)
where:
Base-Base interactions energy: -231.026
where: short stacking energy: -87.418
Base-Backbone interact. energy: -0.522
local terms energy: -87.384940
where:
bonds (distance) C4'-P energy: -15.711
bonds (distance) P-C4' energy: -18.339
flat angles C4'-P-C4' energy: -19.773
flat angles P-C4'-P energy: -12.609
tors. eta vs tors. theta energy: -20.953
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: 3
=====================================
Write number: 399
Temperature: 1.092857
Total energy: -328.540062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.540062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.635353 (E_RNA)
where:
Base-Base interactions energy: -239.732
where: short stacking energy: -91.753
Base-Backbone interact. energy: 0.721
local terms energy: -89.623912
where:
bonds (distance) C4'-P energy: -13.316
bonds (distance) P-C4' energy: -18.034
flat angles C4'-P-C4' energy: -20.829
flat angles P-C4'-P energy: -13.219
tors. eta vs tors. theta energy: -24.226
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 399
Temperature: 1.157143
Total energy: -317.007505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.007505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.176910 (E_RNA)
where:
Base-Base interactions energy: -236.237
where: short stacking energy: -97.873
Base-Backbone interact. energy: -0.629
local terms energy: -80.311471
where:
bonds (distance) C4'-P energy: -11.814
bonds (distance) P-C4' energy: -14.284
flat angles C4'-P-C4' energy: -18.787
flat angles P-C4'-P energy: -12.617
tors. eta vs tors. theta energy: -22.810
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: 4
=====================================
Write number: 399
Temperature: 1.221429
Total energy: -309.654979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.654979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.920839 (E_RNA)
where:
Base-Base interactions energy: -223.983
where: short stacking energy: -86.573
Base-Backbone interact. energy: 1.586
local terms energy: -87.524386
where:
bonds (distance) C4'-P energy: -13.158
bonds (distance) P-C4' energy: -18.967
flat angles C4'-P-C4' energy: -20.086
flat angles P-C4'-P energy: -14.015
tors. eta vs tors. theta energy: -21.299
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 399
Temperature: 1.285714
Total energy: -288.087011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.087011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.250965 (E_RNA)
where:
Base-Base interactions energy: -202.530
where: short stacking energy: -75.268
Base-Backbone interact. energy: -0.537
local terms energy: -85.183160
where:
bonds (distance) C4'-P energy: -14.937
bonds (distance) P-C4' energy: -21.454
flat angles C4'-P-C4' energy: -18.627
flat angles P-C4'-P energy: -12.907
tors. eta vs tors. theta energy: -17.258
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -310.850291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.850291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.027560 (E_RNA)
where:
Base-Base interactions energy: -219.746
where: short stacking energy: -87.589
Base-Backbone interact. energy: -0.238
local terms energy: -91.042915
where:
bonds (distance) C4'-P energy: -16.643
bonds (distance) P-C4' energy: -20.621
flat angles C4'-P-C4' energy: -17.542
flat angles P-C4'-P energy: -15.422
tors. eta vs tors. theta energy: -20.814
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: 1, replica: 5
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -339.371544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.371544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.395729 (E_RNA)
where:
Base-Base interactions energy: -239.248
where: short stacking energy: -94.197
Base-Backbone interact. energy: -0.721
local terms energy: -99.426520
where:
bonds (distance) C4'-P energy: -18.998
bonds (distance) P-C4' energy: -20.549
flat angles C4'-P-C4' energy: -23.835
flat angles P-C4'-P energy: -10.949
tors. eta vs tors. theta energy: -25.095
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: 400
Temperature: 0.964286
Total energy: -352.804339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.804339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.847733 (E_RNA)
where:
Base-Base interactions energy: -246.999
where: short stacking energy: -105.265
Base-Backbone interact. energy: 0.169
local terms energy: -106.017355
where:
bonds (distance) C4'-P energy: -20.408
bonds (distance) P-C4' energy: -21.165
flat angles C4'-P-C4' energy: -18.012
flat angles P-C4'-P energy: -18.718
tors. eta vs tors. theta energy: -27.714
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: 3, replica: 3
=====================================
Write number: 400
Temperature: 1.028571
Total energy: -336.811106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.811106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.024528 (E_RNA)
where:
Base-Base interactions energy: -239.453
where: short stacking energy: -99.504
Base-Backbone interact. energy: 1.458
local terms energy: -99.029808
where:
bonds (distance) C4'-P energy: -17.356
bonds (distance) P-C4' energy: -20.133
flat angles C4'-P-C4' energy: -20.952
flat angles P-C4'-P energy: -15.065
tors. eta vs tors. theta energy: -25.524
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 400
Temperature: 1.092857
Total energy: -322.371509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.371509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.428521 (E_RNA)
where:
Base-Base interactions energy: -232.113
where: short stacking energy: -82.013
Base-Backbone interact. energy: -0.470
local terms energy: -89.844950
where:
bonds (distance) C4'-P energy: -19.808
bonds (distance) P-C4' energy: -20.520
flat angles C4'-P-C4' energy: -17.402
flat angles P-C4'-P energy: -12.977
tors. eta vs tors. theta energy: -19.137
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: 4
=====================================
Write number: 400
Temperature: 1.157143
Total energy: -316.519929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.519929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.521404 (E_RNA)
where:
Base-Base interactions energy: -232.684
where: short stacking energy: -95.850
Base-Backbone interact. energy: 0.050
local terms energy: -83.887938
where:
bonds (distance) C4'-P energy: -19.856
bonds (distance) P-C4' energy: -17.880
flat angles C4'-P-C4' energy: -14.558
flat angles P-C4'-P energy: -10.152
tors. eta vs tors. theta energy: -21.442
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: 8
=====================================
Write number: 400
Temperature: 1.221429
Total energy: -305.854112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.854112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.879689 (E_RNA)
where:
Base-Base interactions energy: -211.150
where: short stacking energy: -85.668
Base-Backbone interact. energy: -0.195
local terms energy: -94.534533
where:
bonds (distance) C4'-P energy: -18.193
bonds (distance) P-C4' energy: -19.664
flat angles C4'-P-C4' energy: -17.947
flat angles P-C4'-P energy: -15.121
tors. eta vs tors. theta energy: -23.609
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: 2
=====================================
Write number: 400
Temperature: 1.285714
Total energy: -290.048917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.048917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.145386 (E_RNA)
where:
Base-Base interactions energy: -217.233
where: short stacking energy: -84.962
Base-Backbone interact. energy: -1.098
local terms energy: -71.813860
where:
bonds (distance) C4'-P energy: -12.631
bonds (distance) P-C4' energy: -18.491
flat angles C4'-P-C4' energy: -13.667
flat angles P-C4'-P energy: -8.249
tors. eta vs tors. theta energy: -18.776
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -275.269917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.269917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.354498 (E_RNA)
where:
Base-Base interactions energy: -215.703
where: short stacking energy: -83.287
Base-Backbone interact. energy: -1.065
local terms energy: -58.587029
where:
bonds (distance) C4'-P energy: -6.377
bonds (distance) P-C4' energy: -7.775
flat angles C4'-P-C4' energy: -16.126
flat angles P-C4'-P energy: -9.744
tors. eta vs tors. theta energy: -18.565
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -347.114696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.114696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.128493 (E_RNA)
where:
Base-Base interactions energy: -252.293
where: short stacking energy: -101.732
Base-Backbone interact. energy: -0.570
local terms energy: -94.265436
where:
bonds (distance) C4'-P energy: -14.546
bonds (distance) P-C4' energy: -20.637
flat angles C4'-P-C4' energy: -20.345
flat angles P-C4'-P energy: -15.088
tors. eta vs tors. theta energy: -23.649
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: 401
Temperature: 0.964286
Total energy: -348.926699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.926699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.985903 (E_RNA)
where:
Base-Base interactions energy: -248.608
where: short stacking energy: -91.028
Base-Backbone interact. energy: 0.511
local terms energy: -100.888762
where:
bonds (distance) C4'-P energy: -21.952
bonds (distance) P-C4' energy: -22.222
flat angles C4'-P-C4' energy: -19.073
flat angles P-C4'-P energy: -13.442
tors. eta vs tors. theta energy: -24.200
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: 1
=====================================
Write number: 401
Temperature: 1.028571
Total energy: -344.863214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.863214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.047587 (E_RNA)
where:
Base-Base interactions energy: -244.608
where: short stacking energy: -98.910
Base-Backbone interact. energy: -1.046
local terms energy: -99.393614
where:
bonds (distance) C4'-P energy: -20.138
bonds (distance) P-C4' energy: -17.721
flat angles C4'-P-C4' energy: -21.268
flat angles P-C4'-P energy: -14.580
tors. eta vs tors. theta energy: -25.687
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 401
Temperature: 1.092857
Total energy: -323.404200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.404200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.813309 (E_RNA)
where:
Base-Base interactions energy: -233.858
where: short stacking energy: -90.425
Base-Backbone interact. energy: 1.140
local terms energy: -91.095923
where:
bonds (distance) C4'-P energy: -17.476
bonds (distance) P-C4' energy: -16.386
flat angles C4'-P-C4' energy: -16.728
flat angles P-C4'-P energy: -16.240
tors. eta vs tors. theta energy: -24.265
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: 7
=====================================
Write number: 401
Temperature: 1.157143
Total energy: -316.625429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.625429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.700668 (E_RNA)
where:
Base-Base interactions energy: -230.832
where: short stacking energy: -89.809
Base-Backbone interact. energy: -0.446
local terms energy: -85.422996
where:
bonds (distance) C4'-P energy: -18.506
bonds (distance) P-C4' energy: -9.596
flat angles C4'-P-C4' energy: -21.012
flat angles P-C4'-P energy: -11.925
tors. eta vs tors. theta energy: -24.385
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 401
Temperature: 1.221429
Total energy: -307.493914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.493914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.560766 (E_RNA)
where:
Base-Base interactions energy: -219.979
where: short stacking energy: -89.109
Base-Backbone interact. energy: -0.320
local terms energy: -87.261774
where:
bonds (distance) C4'-P energy: -16.830
bonds (distance) P-C4' energy: -17.580
flat angles C4'-P-C4' energy: -19.493
flat angles P-C4'-P energy: -11.503
tors. eta vs tors. theta energy: -21.856
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: 2
=====================================
Write number: 401
Temperature: 1.285714
Total energy: -307.020868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.020868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.127533 (E_RNA)
where:
Base-Base interactions energy: -224.419
where: short stacking energy: -86.753
Base-Backbone interact. energy: 0.626
local terms energy: -83.333890
where:
bonds (distance) C4'-P energy: -20.196
bonds (distance) P-C4' energy: -14.018
flat angles C4'-P-C4' energy: -16.240
flat angles P-C4'-P energy: -10.815
tors. eta vs tors. theta energy: -22.065
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -282.895815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.895815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.516101 (E_RNA)
where:
Base-Base interactions energy: -202.187
where: short stacking energy: -75.227
Base-Backbone interact. energy: -0.341
local terms energy: -81.987267
where:
bonds (distance) C4'-P energy: -14.314
bonds (distance) P-C4' energy: -17.620
flat angles C4'-P-C4' energy: -19.481
flat angles P-C4'-P energy: -9.960
tors. eta vs tors. theta energy: -20.613
Dist. restrs. and SS energy: 1.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -350.210141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.210141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.270323 (E_RNA)
where:
Base-Base interactions energy: -257.299
where: short stacking energy: -92.659
Base-Backbone interact. energy: -0.323
local terms energy: -92.648365
where:
bonds (distance) C4'-P energy: -20.843
bonds (distance) P-C4' energy: -17.579
flat angles C4'-P-C4' energy: -19.593
flat angles P-C4'-P energy: -12.436
tors. eta vs tors. theta energy: -22.197
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: 3
=====================================
Write number: 402
Temperature: 0.964286
Total energy: -349.778660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.778660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.958308 (E_RNA)
where:
Base-Base interactions energy: -246.679
where: short stacking energy: -102.297
Base-Backbone interact. energy: -0.846
local terms energy: -102.432632
where:
bonds (distance) C4'-P energy: -18.069
bonds (distance) P-C4' energy: -22.240
flat angles C4'-P-C4' energy: -21.700
flat angles P-C4'-P energy: -12.916
tors. eta vs tors. theta energy: -27.507
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: 4
=====================================
Write number: 402
Temperature: 1.028571
Total energy: -325.672837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.672837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.914255 (E_RNA)
where:
Base-Base interactions energy: -226.125
where: short stacking energy: -90.663
Base-Backbone interact. energy: 1.255
local terms energy: -101.044166
where:
bonds (distance) C4'-P energy: -21.318
bonds (distance) P-C4' energy: -19.240
flat angles C4'-P-C4' energy: -19.947
flat angles P-C4'-P energy: -17.638
tors. eta vs tors. theta energy: -22.900
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: 1
=====================================
Write number: 402
Temperature: 1.092857
Total energy: -334.927519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.927519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.946027 (E_RNA)
where:
Base-Base interactions energy: -243.376
where: short stacking energy: -97.000
Base-Backbone interact. energy: 2.371
local terms energy: -93.940788
where:
bonds (distance) C4'-P energy: -16.959
bonds (distance) P-C4' energy: -16.999
flat angles C4'-P-C4' energy: -18.754
flat angles P-C4'-P energy: -15.549
tors. eta vs tors. theta energy: -25.680
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: 8
=====================================
Write number: 402
Temperature: 1.157143
Total energy: -322.075115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.075115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.167197 (E_RNA)
where:
Base-Base interactions energy: -232.358
where: short stacking energy: -97.957
Base-Backbone interact. energy: 0.184
local terms energy: -89.993470
where:
bonds (distance) C4'-P energy: -10.726
bonds (distance) P-C4' energy: -17.219
flat angles C4'-P-C4' energy: -20.447
flat angles P-C4'-P energy: -17.399
tors. eta vs tors. theta energy: -24.202
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 402
Temperature: 1.221429
Total energy: -295.001368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.001368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.254671 (E_RNA)
where:
Base-Base interactions energy: -214.676
where: short stacking energy: -90.505
Base-Backbone interact. energy: 0.137
local terms energy: -80.715583
where:
bonds (distance) C4'-P energy: -12.841
bonds (distance) P-C4' energy: -14.195
flat angles C4'-P-C4' energy: -16.922
flat angles P-C4'-P energy: -13.791
tors. eta vs tors. theta energy: -22.967
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 402
Temperature: 1.285714
Total energy: -292.765103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.765103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.845051 (E_RNA)
where:
Base-Base interactions energy: -203.621
where: short stacking energy: -78.226
Base-Backbone interact. energy: -0.488
local terms energy: -88.736314
where:
bonds (distance) C4'-P energy: -16.040
bonds (distance) P-C4' energy: -20.121
flat angles C4'-P-C4' energy: -20.233
flat angles P-C4'-P energy: -11.546
tors. eta vs tors. theta energy: -20.797
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: 2
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -296.371377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.371377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.407687 (E_RNA)
where:
Base-Base interactions energy: -219.980
where: short stacking energy: -86.451
Base-Backbone interact. energy: -0.959
local terms energy: -75.468770
where:
bonds (distance) C4'-P energy: -13.820
bonds (distance) P-C4' energy: -9.761
flat angles C4'-P-C4' energy: -20.161
flat angles P-C4'-P energy: -11.357
tors. eta vs tors. theta energy: -20.370
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: 403
Temperature: 0.900000
Total energy: -345.489353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.489353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.635816 (E_RNA)
where:
Base-Base interactions energy: -248.893
where: short stacking energy: -105.449
Base-Backbone interact. energy: -0.494
local terms energy: -96.249313
where:
bonds (distance) C4'-P energy: -15.961
bonds (distance) P-C4' energy: -17.618
flat angles C4'-P-C4' energy: -21.773
flat angles P-C4'-P energy: -16.666
tors. eta vs tors. theta energy: -24.231
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: 4
=====================================
Write number: 403
Temperature: 0.964286
Total energy: -326.838793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.838793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.916701 (E_RNA)
where:
Base-Base interactions energy: -223.354
where: short stacking energy: -83.255
Base-Backbone interact. energy: -0.607
local terms energy: -102.955612
where:
bonds (distance) C4'-P energy: -19.869
bonds (distance) P-C4' energy: -21.324
flat angles C4'-P-C4' energy: -21.233
flat angles P-C4'-P energy: -17.739
tors. eta vs tors. theta energy: -22.790
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: 403
Temperature: 1.028571
Total energy: -340.185642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.185642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.426596 (E_RNA)
where:
Base-Base interactions energy: -242.058
where: short stacking energy: -91.150
Base-Backbone interact. energy: 0.514
local terms energy: -98.882175
where:
bonds (distance) C4'-P energy: -20.949
bonds (distance) P-C4' energy: -19.896
flat angles C4'-P-C4' energy: -19.496
flat angles P-C4'-P energy: -12.732
tors. eta vs tors. theta energy: -25.810
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: 8
=====================================
Write number: 403
Temperature: 1.092857
Total energy: -318.350359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.350359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.386611 (E_RNA)
where:
Base-Base interactions energy: -227.183
where: short stacking energy: -89.597
Base-Backbone interact. energy: -0.782
local terms energy: -90.420813
where:
bonds (distance) C4'-P energy: -16.413
bonds (distance) P-C4' energy: -19.003
flat angles C4'-P-C4' energy: -15.807
flat angles P-C4'-P energy: -12.636
tors. eta vs tors. theta energy: -26.562
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: 403
Temperature: 1.157143
Total energy: -316.528348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.528348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.532070 (E_RNA)
where:
Base-Base interactions energy: -229.292
where: short stacking energy: -84.764
Base-Backbone interact. energy: -1.051
local terms energy: -86.189386
where:
bonds (distance) C4'-P energy: -13.974
bonds (distance) P-C4' energy: -21.293
flat angles C4'-P-C4' energy: -19.387
flat angles P-C4'-P energy: -10.495
tors. eta vs tors. theta energy: -21.040
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: 6
=====================================
Write number: 403
Temperature: 1.221429
Total energy: -300.282585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.282585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.663218 (E_RNA)
where:
Base-Base interactions energy: -211.814
where: short stacking energy: -78.718
Base-Backbone interact. energy: -0.742
local terms energy: -88.106792
where:
bonds (distance) C4'-P energy: -14.930
bonds (distance) P-C4' energy: -18.406
flat angles C4'-P-C4' energy: -20.837
flat angles P-C4'-P energy: -11.326
tors. eta vs tors. theta energy: -22.608
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 403
Temperature: 1.285714
Total energy: -293.380332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.380332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.453910 (E_RNA)
where:
Base-Base interactions energy: -213.229
where: short stacking energy: -80.387
Base-Backbone interact. energy: -0.132
local terms energy: -80.092615
where:
bonds (distance) C4'-P energy: -16.044
bonds (distance) P-C4' energy: -15.605
flat angles C4'-P-C4' energy: -15.767
flat angles P-C4'-P energy: -15.165
tors. eta vs tors. theta energy: -17.511
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: 2
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -279.066774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.066774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.133990 (E_RNA)
where:
Base-Base interactions energy: -213.387
where: short stacking energy: -81.947
Base-Backbone interact. energy: -0.928
local terms energy: -64.819189
where:
bonds (distance) C4'-P energy: -15.390
bonds (distance) P-C4' energy: -7.728
flat angles C4'-P-C4' energy: -14.912
flat angles P-C4'-P energy: -9.212
tors. eta vs tors. theta energy: -17.578
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -346.873440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.873440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.021383 (E_RNA)
where:
Base-Base interactions energy: -248.828
where: short stacking energy: -101.451
Base-Backbone interact. energy: -1.020
local terms energy: -97.173568
where:
bonds (distance) C4'-P energy: -16.477
bonds (distance) P-C4' energy: -20.644
flat angles C4'-P-C4' energy: -22.142
flat angles P-C4'-P energy: -11.238
tors. eta vs tors. theta energy: -26.672
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: 4
=====================================
Write number: 404
Temperature: 0.964286
Total energy: -329.853484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.853484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.883992 (E_RNA)
where:
Base-Base interactions energy: -231.572
where: short stacking energy: -86.335
Base-Backbone interact. energy: -1.767
local terms energy: -96.544880
where:
bonds (distance) C4'-P energy: -19.687
bonds (distance) P-C4' energy: -21.992
flat angles C4'-P-C4' energy: -18.189
flat angles P-C4'-P energy: -14.431
tors. eta vs tors. theta energy: -22.246
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 404
Temperature: 1.028571
Total energy: -329.423028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.423028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.632244 (E_RNA)
where:
Base-Base interactions energy: -236.129
where: short stacking energy: -92.948
Base-Backbone interact. energy: -0.906
local terms energy: -92.597560
where:
bonds (distance) C4'-P energy: -17.944
bonds (distance) P-C4' energy: -23.208
flat angles C4'-P-C4' energy: -17.483
flat angles P-C4'-P energy: -10.208
tors. eta vs tors. theta energy: -23.754
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: 3
=====================================
Write number: 404
Temperature: 1.092857
Total energy: -335.167745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.167745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.228442 (E_RNA)
where:
Base-Base interactions energy: -243.434
where: short stacking energy: -91.308
Base-Backbone interact. energy: -0.435
local terms energy: -91.360174
where:
bonds (distance) C4'-P energy: -16.856
bonds (distance) P-C4' energy: -19.012
flat angles C4'-P-C4' energy: -18.910
flat angles P-C4'-P energy: -13.819
tors. eta vs tors. theta energy: -22.763
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 404
Temperature: 1.157143
Total energy: -328.777001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.777001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.031017 (E_RNA)
where:
Base-Base interactions energy: -226.713
where: short stacking energy: -88.297
Base-Backbone interact. energy: -1.148
local terms energy: -101.170240
where:
bonds (distance) C4'-P energy: -21.073
bonds (distance) P-C4' energy: -20.662
flat angles C4'-P-C4' energy: -20.526
flat angles P-C4'-P energy: -14.112
tors. eta vs tors. theta energy: -24.797
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 404
Temperature: 1.221429
Total energy: -310.349232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.349232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.564315 (E_RNA)
where:
Base-Base interactions energy: -222.744
where: short stacking energy: -90.497
Base-Backbone interact. energy: 1.172
local terms energy: -88.991816
where:
bonds (distance) C4'-P energy: -18.200
bonds (distance) P-C4' energy: -13.531
flat angles C4'-P-C4' energy: -16.961
flat angles P-C4'-P energy: -15.439
tors. eta vs tors. theta energy: -24.861
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: 2
=====================================
Write number: 404
Temperature: 1.285714
Total energy: -296.979151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.979151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.077993 (E_RNA)
where:
Base-Base interactions energy: -203.773
where: short stacking energy: -83.187
Base-Backbone interact. energy: -0.425
local terms energy: -92.879498
where:
bonds (distance) C4'-P energy: -16.485
bonds (distance) P-C4' energy: -22.402
flat angles C4'-P-C4' energy: -17.845
flat angles P-C4'-P energy: -12.121
tors. eta vs tors. theta energy: -24.026
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: 404
Temperature: 1.350000
Total energy: -303.802629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.802629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.872627 (E_RNA)
where:
Base-Base interactions energy: -217.465
where: short stacking energy: -83.538
Base-Backbone interact. energy: -0.585
local terms energy: -85.822523
where:
bonds (distance) C4'-P energy: -18.142
bonds (distance) P-C4' energy: -11.813
flat angles C4'-P-C4' energy: -21.472
flat angles P-C4'-P energy: -11.554
tors. eta vs tors. theta energy: -22.842
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: 1, replica: 5
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -348.295650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.295650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.437398 (E_RNA)
where:
Base-Base interactions energy: -249.318
where: short stacking energy: -101.093
Base-Backbone interact. energy: -0.696
local terms energy: -98.422991
where:
bonds (distance) C4'-P energy: -13.200
bonds (distance) P-C4' energy: -20.597
flat angles C4'-P-C4' energy: -22.954
flat angles P-C4'-P energy: -17.227
tors. eta vs tors. theta energy: -24.445
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: 8
=====================================
Write number: 405
Temperature: 0.964286
Total energy: -341.234385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.234385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.357773 (E_RNA)
where:
Base-Base interactions energy: -244.766
where: short stacking energy: -100.595
Base-Backbone interact. energy: -0.024
local terms energy: -96.567659
where:
bonds (distance) C4'-P energy: -18.628
bonds (distance) P-C4' energy: -18.449
flat angles C4'-P-C4' energy: -19.593
flat angles P-C4'-P energy: -13.897
tors. eta vs tors. theta energy: -26.001
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: 4
=====================================
Write number: 405
Temperature: 1.028571
Total energy: -336.081056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.081056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.102506 (E_RNA)
where:
Base-Base interactions energy: -246.161
where: short stacking energy: -96.701
Base-Backbone interact. energy: -0.552
local terms energy: -89.389802
where:
bonds (distance) C4'-P energy: -17.476
bonds (distance) P-C4' energy: -13.617
flat angles C4'-P-C4' energy: -20.969
flat angles P-C4'-P energy: -15.200
tors. eta vs tors. theta energy: -22.128
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: 405
Temperature: 1.092857
Total energy: -328.065364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.065364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.068872 (E_RNA)
where:
Base-Base interactions energy: -235.548
where: short stacking energy: -95.759
Base-Backbone interact. energy: 0.549
local terms energy: -93.069699
where:
bonds (distance) C4'-P energy: -17.746
bonds (distance) P-C4' energy: -16.663
flat angles C4'-P-C4' energy: -18.486
flat angles P-C4'-P energy: -13.714
tors. eta vs tors. theta energy: -26.461
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: 405
Temperature: 1.157143
Total energy: -327.159902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.159902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.280540 (E_RNA)
where:
Base-Base interactions energy: -226.556
where: short stacking energy: -92.718
Base-Backbone interact. energy: 1.331
local terms energy: -102.055449
where:
bonds (distance) C4'-P energy: -18.006
bonds (distance) P-C4' energy: -18.952
flat angles C4'-P-C4' energy: -22.117
flat angles P-C4'-P energy: -14.616
tors. eta vs tors. theta energy: -28.363
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 405
Temperature: 1.221429
Total energy: -294.662506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.662506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.740317 (E_RNA)
where:
Base-Base interactions energy: -210.063
where: short stacking energy: -75.402
Base-Backbone interact. energy: 1.073
local terms energy: -85.750170
where:
bonds (distance) C4'-P energy: -19.024
bonds (distance) P-C4' energy: -13.457
flat angles C4'-P-C4' energy: -19.569
flat angles P-C4'-P energy: -14.261
tors. eta vs tors. theta energy: -19.439
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 405
Temperature: 1.285714
Total energy: -302.256234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.256234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.537111 (E_RNA)
where:
Base-Base interactions energy: -215.526
where: short stacking energy: -89.120
Base-Backbone interact. energy: 1.921
local terms energy: -88.931976
where:
bonds (distance) C4'-P energy: -18.772
bonds (distance) P-C4' energy: -16.738
flat angles C4'-P-C4' energy: -17.157
flat angles P-C4'-P energy: -13.119
tors. eta vs tors. theta energy: -23.146
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -287.862968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.862968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.082349 (E_RNA)
where:
Base-Base interactions energy: -200.059
where: short stacking energy: -76.273
Base-Backbone interact. energy: -1.150
local terms energy: -86.873159
where:
bonds (distance) C4'-P energy: -22.254
bonds (distance) P-C4' energy: -16.465
flat angles C4'-P-C4' energy: -18.955
flat angles P-C4'-P energy: -10.593
tors. eta vs tors. theta energy: -18.607
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: 1, replica: 8
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -343.267670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.267670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.418955 (E_RNA)
where:
Base-Base interactions energy: -241.217
where: short stacking energy: -99.922
Base-Backbone interact. energy: -0.887
local terms energy: -101.314855
where:
bonds (distance) C4'-P energy: -22.261
bonds (distance) P-C4' energy: -21.990
flat angles C4'-P-C4' energy: -18.445
flat angles P-C4'-P energy: -15.106
tors. eta vs tors. theta energy: -23.512
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: 5
=====================================
Write number: 406
Temperature: 0.964286
Total energy: -345.179717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.179717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.369727 (E_RNA)
where:
Base-Base interactions energy: -244.239
where: short stacking energy: -99.956
Base-Backbone interact. energy: -1.049
local terms energy: -100.081535
where:
bonds (distance) C4'-P energy: -18.487
bonds (distance) P-C4' energy: -23.923
flat angles C4'-P-C4' energy: -20.169
flat angles P-C4'-P energy: -13.834
tors. eta vs tors. theta energy: -23.669
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: 406
Temperature: 1.028571
Total energy: -334.270014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.270014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.474478 (E_RNA)
where:
Base-Base interactions energy: -241.417
where: short stacking energy: -91.979
Base-Backbone interact. energy: 0.930
local terms energy: -93.986951
where:
bonds (distance) C4'-P energy: -19.144
bonds (distance) P-C4' energy: -18.073
flat angles C4'-P-C4' energy: -21.298
flat angles P-C4'-P energy: -12.439
tors. eta vs tors. theta energy: -23.033
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: 1
=====================================
Write number: 406
Temperature: 1.092857
Total energy: -313.921485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.921485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.014206 (E_RNA)
where:
Base-Base interactions energy: -220.535
where: short stacking energy: -86.810
Base-Backbone interact. energy: -0.560
local terms energy: -92.918545
where:
bonds (distance) C4'-P energy: -13.866
bonds (distance) P-C4' energy: -19.744
flat angles C4'-P-C4' energy: -19.546
flat angles P-C4'-P energy: -15.092
tors. eta vs tors. theta energy: -24.670
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: 3
=====================================
Write number: 406
Temperature: 1.157143
Total energy: -327.190234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.190234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.427681 (E_RNA)
where:
Base-Base interactions energy: -235.967
where: short stacking energy: -93.809
Base-Backbone interact. energy: -1.285
local terms energy: -90.175291
where:
bonds (distance) C4'-P energy: -13.651
bonds (distance) P-C4' energy: -17.679
flat angles C4'-P-C4' energy: -18.588
flat angles P-C4'-P energy: -15.780
tors. eta vs tors. theta energy: -24.478
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 406
Temperature: 1.221429
Total energy: -304.492351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.492351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.695150 (E_RNA)
where:
Base-Base interactions energy: -223.602
where: short stacking energy: -77.978
Base-Backbone interact. energy: -0.560
local terms energy: -80.533336
where:
bonds (distance) C4'-P energy: -18.755
bonds (distance) P-C4' energy: -13.704
flat angles C4'-P-C4' energy: -17.179
flat angles P-C4'-P energy: -12.353
tors. eta vs tors. theta energy: -18.542
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 406
Temperature: 1.285714
Total energy: -298.079041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.079041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.352482 (E_RNA)
where:
Base-Base interactions energy: -210.209
where: short stacking energy: -80.887
Base-Backbone interact. energy: 0.983
local terms energy: -89.126631
where:
bonds (distance) C4'-P energy: -17.659
bonds (distance) P-C4' energy: -18.306
flat angles C4'-P-C4' energy: -21.786
flat angles P-C4'-P energy: -13.128
tors. eta vs tors. theta energy: -18.247
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: 8, replica: 6
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -287.135682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.135682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.572007 (E_RNA)
where:
Base-Base interactions energy: -197.219
where: short stacking energy: -78.801
Base-Backbone interact. energy: -0.361
local terms energy: -89.991818
where:
bonds (distance) C4'-P energy: -16.974
bonds (distance) P-C4' energy: -22.416
flat angles C4'-P-C4' energy: -15.981
flat angles P-C4'-P energy: -10.320
tors. eta vs tors. theta energy: -24.300
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: 407
Temperature: 0.900000
Total energy: -355.921289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.921289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.929689 (E_RNA)
where:
Base-Base interactions energy: -249.482
where: short stacking energy: -103.906
Base-Backbone interact. energy: -0.201
local terms energy: -106.247116
where:
bonds (distance) C4'-P energy: -17.561
bonds (distance) P-C4' energy: -21.831
flat angles C4'-P-C4' energy: -24.956
flat angles P-C4'-P energy: -14.835
tors. eta vs tors. theta energy: -27.064
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: 407
Temperature: 0.964286
Total energy: -348.430487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.430487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.534255 (E_RNA)
where:
Base-Base interactions energy: -251.641
where: short stacking energy: -98.738
Base-Backbone interact. energy: -0.250
local terms energy: -96.643048
where:
bonds (distance) C4'-P energy: -18.880
bonds (distance) P-C4' energy: -19.657
flat angles C4'-P-C4' energy: -17.893
flat angles P-C4'-P energy: -13.981
tors. eta vs tors. theta energy: -26.232
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: 4
=====================================
Write number: 407
Temperature: 1.028571
Total energy: -324.823573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.823573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.973272 (E_RNA)
where:
Base-Base interactions energy: -235.158
where: short stacking energy: -90.554
Base-Backbone interact. energy: -0.781
local terms energy: -89.034395
where:
bonds (distance) C4'-P energy: -11.437
bonds (distance) P-C4' energy: -22.480
flat angles C4'-P-C4' energy: -20.086
flat angles P-C4'-P energy: -11.795
tors. eta vs tors. theta energy: -23.236
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: 3
=====================================
Write number: 407
Temperature: 1.092857
Total energy: -335.234764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.234764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.316335 (E_RNA)
where:
Base-Base interactions energy: -233.851
where: short stacking energy: -93.128
Base-Backbone interact. energy: 0.182
local terms energy: -101.647550
where:
bonds (distance) C4'-P energy: -19.616
bonds (distance) P-C4' energy: -20.340
flat angles C4'-P-C4' energy: -16.729
flat angles P-C4'-P energy: -17.797
tors. eta vs tors. theta energy: -27.166
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 407
Temperature: 1.157143
Total energy: -326.310113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.310113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.447494 (E_RNA)
where:
Base-Base interactions energy: -232.338
where: short stacking energy: -90.554
Base-Backbone interact. energy: 0.852
local terms energy: -94.961600
where:
bonds (distance) C4'-P energy: -23.367
bonds (distance) P-C4' energy: -16.967
flat angles C4'-P-C4' energy: -19.647
flat angles P-C4'-P energy: -12.552
tors. eta vs tors. theta energy: -22.429
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 407
Temperature: 1.221429
Total energy: -316.795624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.795624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.062954 (E_RNA)
where:
Base-Base interactions energy: -229.952
where: short stacking energy: -91.851
Base-Backbone interact. energy: 0.450
local terms energy: -87.561100
where:
bonds (distance) C4'-P energy: -16.176
bonds (distance) P-C4' energy: -14.386
flat angles C4'-P-C4' energy: -21.420
flat angles P-C4'-P energy: -13.803
tors. eta vs tors. theta energy: -21.777
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 407
Temperature: 1.285714
Total energy: -288.881913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.881913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.965091 (E_RNA)
where:
Base-Base interactions energy: -216.191
where: short stacking energy: -79.594
Base-Backbone interact. energy: -0.738
local terms energy: -72.036123
where:
bonds (distance) C4'-P energy: -15.886
bonds (distance) P-C4' energy: -17.704
flat angles C4'-P-C4' energy: -13.409
flat angles P-C4'-P energy: -9.944
tors. eta vs tors. theta energy: -15.093
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: 6
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -286.558878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.558878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.830148 (E_RNA)
where:
Base-Base interactions energy: -199.504
where: short stacking energy: -80.573
Base-Backbone interact. energy: -0.488
local terms energy: -86.837898
where:
bonds (distance) C4'-P energy: -17.910
bonds (distance) P-C4' energy: -19.054
flat angles C4'-P-C4' energy: -18.035
flat angles P-C4'-P energy: -10.420
tors. eta vs tors. theta energy: -21.419
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -350.489563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.489563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.520796 (E_RNA)
where:
Base-Base interactions energy: -254.132
where: short stacking energy: -99.851
Base-Backbone interact. energy: -0.388
local terms energy: -96.001287
where:
bonds (distance) C4'-P energy: -20.350
bonds (distance) P-C4' energy: -19.638
flat angles C4'-P-C4' energy: -20.123
flat angles P-C4'-P energy: -12.797
tors. eta vs tors. theta energy: -23.094
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: 408
Temperature: 0.964286
Total energy: -335.622708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.622708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.646884 (E_RNA)
where:
Base-Base interactions energy: -247.760
where: short stacking energy: -83.332
Base-Backbone interact. energy: 0.005
local terms energy: -87.891132
where:
bonds (distance) C4'-P energy: -17.953
bonds (distance) P-C4' energy: -23.313
flat angles C4'-P-C4' energy: -16.868
flat angles P-C4'-P energy: -10.465
tors. eta vs tors. theta energy: -19.292
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: 408
Temperature: 1.028571
Total energy: -337.040033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.040033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.129018 (E_RNA)
where:
Base-Base interactions energy: -239.010
where: short stacking energy: -86.082
Base-Backbone interact. energy: -0.261
local terms energy: -97.858167
where:
bonds (distance) C4'-P energy: -15.492
bonds (distance) P-C4' energy: -17.785
flat angles C4'-P-C4' energy: -22.736
flat angles P-C4'-P energy: -16.510
tors. eta vs tors. theta energy: -25.335
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 408
Temperature: 1.092857
Total energy: -317.150331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.150331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.269532 (E_RNA)
where:
Base-Base interactions energy: -230.275
where: short stacking energy: -87.981
Base-Backbone interact. energy: 1.234
local terms energy: -88.229307
where:
bonds (distance) C4'-P energy: -17.179
bonds (distance) P-C4' energy: -16.716
flat angles C4'-P-C4' energy: -19.746
flat angles P-C4'-P energy: -14.754
tors. eta vs tors. theta energy: -19.833
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: 408
Temperature: 1.157143
Total energy: -327.340071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.340071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.400790 (E_RNA)
where:
Base-Base interactions energy: -239.130
where: short stacking energy: -91.896
Base-Backbone interact. energy: 0.348
local terms energy: -88.619148
where:
bonds (distance) C4'-P energy: -16.655
bonds (distance) P-C4' energy: -19.397
flat angles C4'-P-C4' energy: -19.515
flat angles P-C4'-P energy: -11.900
tors. eta vs tors. theta energy: -21.152
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 408
Temperature: 1.221429
Total energy: -307.810543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.810543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.048675 (E_RNA)
where:
Base-Base interactions energy: -222.216
where: short stacking energy: -83.265
Base-Backbone interact. energy: 0.314
local terms energy: -86.146208
where:
bonds (distance) C4'-P energy: -19.115
bonds (distance) P-C4' energy: -20.559
flat angles C4'-P-C4' energy: -16.731
flat angles P-C4'-P energy: -9.122
tors. eta vs tors. theta energy: -20.618
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 408
Temperature: 1.285714
Total energy: -298.109763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.109763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.344861 (E_RNA)
where:
Base-Base interactions energy: -214.664
where: short stacking energy: -82.074
Base-Backbone interact. energy: -0.368
local terms energy: -83.312854
where:
bonds (distance) C4'-P energy: -14.308
bonds (distance) P-C4' energy: -16.006
flat angles C4'-P-C4' energy: -20.143
flat angles P-C4'-P energy: -13.254
tors. eta vs tors. theta energy: -19.601
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -288.982240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.982240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.038783 (E_RNA)
where:
Base-Base interactions energy: -200.885
where: short stacking energy: -75.895
Base-Backbone interact. energy: 2.126
local terms energy: -90.280254
where:
bonds (distance) C4'-P energy: -17.963
bonds (distance) P-C4' energy: -16.276
flat angles C4'-P-C4' energy: -21.009
flat angles P-C4'-P energy: -16.051
tors. eta vs tors. theta energy: -18.981
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -347.412028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.412028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.592576 (E_RNA)
where:
Base-Base interactions energy: -247.592
where: short stacking energy: -99.836
Base-Backbone interact. energy: -0.176
local terms energy: -99.825392
where:
bonds (distance) C4'-P energy: -18.342
bonds (distance) P-C4' energy: -18.678
flat angles C4'-P-C4' energy: -21.948
flat angles P-C4'-P energy: -17.941
tors. eta vs tors. theta energy: -22.916
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 409
Temperature: 0.964286
Total energy: -345.989019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.989019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.184781 (E_RNA)
where:
Base-Base interactions energy: -242.098
where: short stacking energy: -94.031
Base-Backbone interact. energy: 0.069
local terms energy: -104.155944
where:
bonds (distance) C4'-P energy: -19.461
bonds (distance) P-C4' energy: -17.956
flat angles C4'-P-C4' energy: -23.974
flat angles P-C4'-P energy: -16.092
tors. eta vs tors. theta energy: -26.674
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: 5
=====================================
Write number: 409
Temperature: 1.028571
Total energy: -331.027944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.027944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.096269 (E_RNA)
where:
Base-Base interactions energy: -238.204
where: short stacking energy: -93.186
Base-Backbone interact. energy: 1.950
local terms energy: -94.841606
where:
bonds (distance) C4'-P energy: -16.108
bonds (distance) P-C4' energy: -21.665
flat angles C4'-P-C4' energy: -21.084
flat angles P-C4'-P energy: -14.741
tors. eta vs tors. theta energy: -21.244
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 409
Temperature: 1.092857
Total energy: -333.165353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.165353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.316750 (E_RNA)
where:
Base-Base interactions energy: -237.274
where: short stacking energy: -91.546
Base-Backbone interact. energy: 3.692
local terms energy: -99.734990
where:
bonds (distance) C4'-P energy: -19.848
bonds (distance) P-C4' energy: -18.995
flat angles C4'-P-C4' energy: -21.392
flat angles P-C4'-P energy: -15.368
tors. eta vs tors. theta energy: -24.132
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: 4
=====================================
Write number: 409
Temperature: 1.157143
Total energy: -318.437502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.437502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.575257 (E_RNA)
where:
Base-Base interactions energy: -227.816
where: short stacking energy: -93.523
Base-Backbone interact. energy: -0.264
local terms energy: -90.495400
where:
bonds (distance) C4'-P energy: -19.201
bonds (distance) P-C4' energy: -17.437
flat angles C4'-P-C4' energy: -16.988
flat angles P-C4'-P energy: -12.612
tors. eta vs tors. theta energy: -24.257
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 409
Temperature: 1.221429
Total energy: -302.753886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.753886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.875555 (E_RNA)
where:
Base-Base interactions energy: -214.805
where: short stacking energy: -89.411
Base-Backbone interact. energy: -0.296
local terms energy: -87.775094
where:
bonds (distance) C4'-P energy: -21.579
bonds (distance) P-C4' energy: -16.370
flat angles C4'-P-C4' energy: -20.239
flat angles P-C4'-P energy: -10.660
tors. eta vs tors. theta energy: -18.926
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: 7
=====================================
Write number: 409
Temperature: 1.285714
Total energy: -286.596190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.596190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.938211 (E_RNA)
where:
Base-Base interactions energy: -210.812
where: short stacking energy: -76.048
Base-Backbone interact. energy: -0.676
local terms energy: -75.450254
where:
bonds (distance) C4'-P energy: -10.803
bonds (distance) P-C4' energy: -15.659
flat angles C4'-P-C4' energy: -16.171
flat angles P-C4'-P energy: -15.111
tors. eta vs tors. theta energy: -17.707
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -293.533005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.533005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.549715 (E_RNA)
where:
Base-Base interactions energy: -214.334
where: short stacking energy: -83.001
Base-Backbone interact. energy: 0.108
local terms energy: -79.324313
where:
bonds (distance) C4'-P energy: -18.254
bonds (distance) P-C4' energy: -14.473
flat angles C4'-P-C4' energy: -13.792
flat angles P-C4'-P energy: -12.313
tors. eta vs tors. theta energy: -20.492
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: 1, replica: 3
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -350.845201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.845201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.904657 (E_RNA)
where:
Base-Base interactions energy: -247.329
where: short stacking energy: -97.926
Base-Backbone interact. energy: -0.293
local terms energy: -103.282391
where:
bonds (distance) C4'-P energy: -22.295
bonds (distance) P-C4' energy: -19.791
flat angles C4'-P-C4' energy: -21.412
flat angles P-C4'-P energy: -16.132
tors. eta vs tors. theta energy: -23.652
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 410
Temperature: 0.964286
Total energy: -339.351110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.351110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.439315 (E_RNA)
where:
Base-Base interactions energy: -241.332
where: short stacking energy: -93.789
Base-Backbone interact. energy: -1.072
local terms energy: -97.036077
where:
bonds (distance) C4'-P energy: -17.774
bonds (distance) P-C4' energy: -20.315
flat angles C4'-P-C4' energy: -23.343
flat angles P-C4'-P energy: -12.617
tors. eta vs tors. theta energy: -22.988
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: 410
Temperature: 1.028571
Total energy: -326.679363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.679363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.996934 (E_RNA)
where:
Base-Base interactions energy: -223.870
where: short stacking energy: -87.536
Base-Backbone interact. energy: -1.217
local terms energy: -101.909272
where:
bonds (distance) C4'-P energy: -17.539
bonds (distance) P-C4' energy: -23.526
flat angles C4'-P-C4' energy: -19.387
flat angles P-C4'-P energy: -15.044
tors. eta vs tors. theta energy: -26.412
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: 4, replica: 1
=====================================
Write number: 410
Temperature: 1.092857
Total energy: -331.014180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.014180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.078029 (E_RNA)
where:
Base-Base interactions energy: -243.285
where: short stacking energy: -89.594
Base-Backbone interact. energy: -0.654
local terms energy: -87.138701
where:
bonds (distance) C4'-P energy: -19.136
bonds (distance) P-C4' energy: -13.225
flat angles C4'-P-C4' energy: -16.542
flat angles P-C4'-P energy: -13.938
tors. eta vs tors. theta energy: -24.297
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 410
Temperature: 1.157143
Total energy: -326.154188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.154188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.161455 (E_RNA)
where:
Base-Base interactions energy: -232.147
where: short stacking energy: -95.080
Base-Backbone interact. energy: 0.656
local terms energy: -94.669794
where:
bonds (distance) C4'-P energy: -16.957
bonds (distance) P-C4' energy: -20.563
flat angles C4'-P-C4' energy: -19.635
flat angles P-C4'-P energy: -15.359
tors. eta vs tors. theta energy: -22.156
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 410
Temperature: 1.221429
Total energy: -304.934315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.934315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.944383 (E_RNA)
where:
Base-Base interactions energy: -227.425
where: short stacking energy: -86.597
Base-Backbone interact. energy: -0.908
local terms energy: -76.611454
where:
bonds (distance) C4'-P energy: -15.028
bonds (distance) P-C4' energy: -15.140
flat angles C4'-P-C4' energy: -14.143
flat angles P-C4'-P energy: -7.547
tors. eta vs tors. theta energy: -24.754
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 410
Temperature: 1.285714
Total energy: -300.709672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.709672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.709672 (E_RNA)
where:
Base-Base interactions energy: -225.855
where: short stacking energy: -87.232
Base-Backbone interact. energy: -0.274
local terms energy: -74.580471
where:
bonds (distance) C4'-P energy: -11.009
bonds (distance) P-C4' energy: -20.736
flat angles C4'-P-C4' energy: -14.021
flat angles P-C4'-P energy: -3.352
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: 8, replica: 7
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -272.310581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.310581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.427503 (E_RNA)
where:
Base-Base interactions energy: -199.207
where: short stacking energy: -71.783
Base-Backbone interact. energy: 0.538
local terms energy: -73.757778
where:
bonds (distance) C4'-P energy: -16.007
bonds (distance) P-C4' energy: -14.351
flat angles C4'-P-C4' energy: -16.658
flat angles P-C4'-P energy: -10.931
tors. eta vs tors. theta energy: -15.811
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: 3
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -353.131888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.131888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.170289 (E_RNA)
where:
Base-Base interactions energy: -254.729
where: short stacking energy: -102.604
Base-Backbone interact. energy: 0.985
local terms energy: -99.426485
where:
bonds (distance) C4'-P energy: -20.152
bonds (distance) P-C4' energy: -18.169
flat angles C4'-P-C4' energy: -22.258
flat angles P-C4'-P energy: -12.333
tors. eta vs tors. theta energy: -26.515
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 411
Temperature: 0.964286
Total energy: -339.304121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.304121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.362051 (E_RNA)
where:
Base-Base interactions energy: -246.638
where: short stacking energy: -92.569
Base-Backbone interact. energy: -0.541
local terms energy: -92.182868
where:
bonds (distance) C4'-P energy: -18.900
bonds (distance) P-C4' energy: -14.656
flat angles C4'-P-C4' energy: -20.955
flat angles P-C4'-P energy: -13.653
tors. eta vs tors. theta energy: -24.019
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: 8
=====================================
Write number: 411
Temperature: 1.028571
Total energy: -334.280841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.280841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.331223 (E_RNA)
where:
Base-Base interactions energy: -239.364
where: short stacking energy: -93.321
Base-Backbone interact. energy: 2.035
local terms energy: -97.002451
where:
bonds (distance) C4'-P energy: -19.640
bonds (distance) P-C4' energy: -17.455
flat angles C4'-P-C4' energy: -20.331
flat angles P-C4'-P energy: -15.802
tors. eta vs tors. theta energy: -23.775
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 411
Temperature: 1.092857
Total energy: -323.403699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.403699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.453279 (E_RNA)
where:
Base-Base interactions energy: -235.058
where: short stacking energy: -87.294
Base-Backbone interact. energy: -0.881
local terms energy: -87.514183
where:
bonds (distance) C4'-P energy: -12.389
bonds (distance) P-C4' energy: -20.252
flat angles C4'-P-C4' energy: -21.016
flat angles P-C4'-P energy: -11.909
tors. eta vs tors. theta energy: -21.948
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 411
Temperature: 1.157143
Total energy: -307.485601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.485601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.555944 (E_RNA)
where:
Base-Base interactions energy: -220.031
where: short stacking energy: -85.914
Base-Backbone interact. energy: 1.244
local terms energy: -88.769797
where:
bonds (distance) C4'-P energy: -18.457
bonds (distance) P-C4' energy: -16.723
flat angles C4'-P-C4' energy: -16.949
flat angles P-C4'-P energy: -14.905
tors. eta vs tors. theta energy: -21.735
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: 2
=====================================
Write number: 411
Temperature: 1.221429
Total energy: -302.042516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.042516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.332346 (E_RNA)
where:
Base-Base interactions energy: -211.208
where: short stacking energy: -83.492
Base-Backbone interact. energy: -0.542
local terms energy: -90.582372
where:
bonds (distance) C4'-P energy: -19.980
bonds (distance) P-C4' energy: -16.563
flat angles C4'-P-C4' energy: -18.949
flat angles P-C4'-P energy: -13.398
tors. eta vs tors. theta energy: -21.692
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: 6
=====================================
Write number: 411
Temperature: 1.285714
Total energy: -294.340114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.340114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.449579 (E_RNA)
where:
Base-Base interactions energy: -214.097
where: short stacking energy: -83.732
Base-Backbone interact. energy: -0.206
local terms energy: -80.146563
where:
bonds (distance) C4'-P energy: -11.804
bonds (distance) P-C4' energy: -16.218
flat angles C4'-P-C4' energy: -19.653
flat angles P-C4'-P energy: -12.129
tors. eta vs tors. theta energy: -20.343
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -281.115943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.115943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.456463 (E_RNA)
where:
Base-Base interactions energy: -200.897
where: short stacking energy: -90.615
Base-Backbone interact. energy: -1.010
local terms energy: -79.549668
where:
bonds (distance) C4'-P energy: -12.185
bonds (distance) P-C4' energy: -13.639
flat angles C4'-P-C4' energy: -20.445
flat angles P-C4'-P energy: -13.129
tors. eta vs tors. theta energy: -20.151
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -349.799379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.799379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.038233 (E_RNA)
where:
Base-Base interactions energy: -252.979
where: short stacking energy: -106.507
Base-Backbone interact. energy: -0.297
local terms energy: -96.761869
where:
bonds (distance) C4'-P energy: -22.079
bonds (distance) P-C4' energy: -18.951
flat angles C4'-P-C4' energy: -17.066
flat angles P-C4'-P energy: -14.231
tors. eta vs tors. theta energy: -24.434
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 412
Temperature: 0.964286
Total energy: -336.700544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.700544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.857446 (E_RNA)
where:
Base-Base interactions energy: -238.651
where: short stacking energy: -95.562
Base-Backbone interact. energy: 1.042
local terms energy: -99.249016
where:
bonds (distance) C4'-P energy: -20.766
bonds (distance) P-C4' energy: -20.568
flat angles C4'-P-C4' energy: -18.261
flat angles P-C4'-P energy: -16.557
tors. eta vs tors. theta energy: -23.098
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 412
Temperature: 1.028571
Total energy: -346.084831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.084831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.148475 (E_RNA)
where:
Base-Base interactions energy: -250.850
where: short stacking energy: -97.054
Base-Backbone interact. energy: -0.291
local terms energy: -95.008085
where:
bonds (distance) C4'-P energy: -18.896
bonds (distance) P-C4' energy: -17.726
flat angles C4'-P-C4' energy: -19.686
flat angles P-C4'-P energy: -13.908
tors. eta vs tors. theta energy: -24.792
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 412
Temperature: 1.092857
Total energy: -328.758110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.758110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.963942 (E_RNA)
where:
Base-Base interactions energy: -234.606
where: short stacking energy: -89.511
Base-Backbone interact. energy: -0.184
local terms energy: -94.173924
where:
bonds (distance) C4'-P energy: -16.175
bonds (distance) P-C4' energy: -19.363
flat angles C4'-P-C4' energy: -21.745
flat angles P-C4'-P energy: -13.131
tors. eta vs tors. theta energy: -23.760
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 412
Temperature: 1.157143
Total energy: -321.884300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.884300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.025202 (E_RNA)
where:
Base-Base interactions energy: -220.802
where: short stacking energy: -87.469
Base-Backbone interact. energy: 0.148
local terms energy: -101.370839
where:
bonds (distance) C4'-P energy: -20.507
bonds (distance) P-C4' energy: -20.679
flat angles C4'-P-C4' energy: -20.664
flat angles P-C4'-P energy: -12.530
tors. eta vs tors. theta energy: -26.990
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: 2
=====================================
Write number: 412
Temperature: 1.221429
Total energy: -293.331519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.331519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.791512 (E_RNA)
where:
Base-Base interactions energy: -206.729
where: short stacking energy: -85.750
Base-Backbone interact. energy: 0.034
local terms energy: -87.096952
where:
bonds (distance) C4'-P energy: -12.942
bonds (distance) P-C4' energy: -21.131
flat angles C4'-P-C4' energy: -22.375
flat angles P-C4'-P energy: -13.562
tors. eta vs tors. theta energy: -17.087
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: 6
=====================================
Write number: 412
Temperature: 1.285714
Total energy: -303.538479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.538479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.821870 (E_RNA)
where:
Base-Base interactions energy: -222.053
where: short stacking energy: -95.863
Base-Backbone interact. energy: -0.241
local terms energy: -81.527573
where:
bonds (distance) C4'-P energy: -12.364
bonds (distance) P-C4' energy: -13.560
flat angles C4'-P-C4' energy: -19.229
flat angles P-C4'-P energy: -13.574
tors. eta vs tors. theta energy: -22.800
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: 7
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -274.225828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.225828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.676876 (E_RNA)
where:
Base-Base interactions energy: -200.899
where: short stacking energy: -83.845
Base-Backbone interact. energy: -0.999
local terms energy: -72.778721
where:
bonds (distance) C4'-P energy: -17.949
bonds (distance) P-C4' energy: -12.083
flat angles C4'-P-C4' energy: -18.798
flat angles P-C4'-P energy: -5.082
tors. eta vs tors. theta energy: -18.866
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: 1, replica: 3
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -349.397909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.397909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.529789 (E_RNA)
where:
Base-Base interactions energy: -251.861
where: short stacking energy: -105.793
Base-Backbone interact. energy: -0.807
local terms energy: -96.861628
where:
bonds (distance) C4'-P energy: -14.890
bonds (distance) P-C4' energy: -19.165
flat angles C4'-P-C4' energy: -21.191
flat angles P-C4'-P energy: -13.692
tors. eta vs tors. theta energy: -27.923
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 413
Temperature: 0.964286
Total energy: -338.091021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.091021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.120126 (E_RNA)
where:
Base-Base interactions energy: -247.674
where: short stacking energy: -97.814
Base-Backbone interact. energy: -0.990
local terms energy: -89.456218
where:
bonds (distance) C4'-P energy: -17.836
bonds (distance) P-C4' energy: -17.050
flat angles C4'-P-C4' energy: -18.834
flat angles P-C4'-P energy: -10.273
tors. eta vs tors. theta energy: -25.463
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: 5
=====================================
Write number: 413
Temperature: 1.028571
Total energy: -332.749147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.749147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.837445 (E_RNA)
where:
Base-Base interactions energy: -243.429
where: short stacking energy: -95.501
Base-Backbone interact. energy: -0.340
local terms energy: -89.068722
where:
bonds (distance) C4'-P energy: -17.181
bonds (distance) P-C4' energy: -15.104
flat angles C4'-P-C4' energy: -18.192
flat angles P-C4'-P energy: -14.782
tors. eta vs tors. theta energy: -23.809
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 413
Temperature: 1.092857
Total energy: -329.082781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.082781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.258872 (E_RNA)
where:
Base-Base interactions energy: -232.417
where: short stacking energy: -95.587
Base-Backbone interact. energy: 0.466
local terms energy: -97.308296
where:
bonds (distance) C4'-P energy: -20.283
bonds (distance) P-C4' energy: -18.248
flat angles C4'-P-C4' energy: -20.872
flat angles P-C4'-P energy: -9.924
tors. eta vs tors. theta energy: -27.981
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: 413
Temperature: 1.157143
Total energy: -321.265510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.265510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.276052 (E_RNA)
where:
Base-Base interactions energy: -225.140
where: short stacking energy: -83.490
Base-Backbone interact. energy: -0.456
local terms energy: -95.679278
where:
bonds (distance) C4'-P energy: -19.363
bonds (distance) P-C4' energy: -19.667
flat angles C4'-P-C4' energy: -19.080
flat angles P-C4'-P energy: -14.360
tors. eta vs tors. theta energy: -23.209
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 413
Temperature: 1.221429
Total energy: -305.535491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.535491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.901369 (E_RNA)
where:
Base-Base interactions energy: -215.145
where: short stacking energy: -87.430
Base-Backbone interact. energy: -0.241
local terms energy: -90.515336
where:
bonds (distance) C4'-P energy: -18.286
bonds (distance) P-C4' energy: -19.710
flat angles C4'-P-C4' energy: -15.029
flat angles P-C4'-P energy: -15.369
tors. eta vs tors. theta energy: -22.121
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 413
Temperature: 1.285714
Total energy: -292.231367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.231367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.545573 (E_RNA)
where:
Base-Base interactions energy: -212.178
where: short stacking energy: -81.377
Base-Backbone interact. energy: -0.342
local terms energy: -80.025832
where:
bonds (distance) C4'-P energy: -8.855
bonds (distance) P-C4' energy: -21.626
flat angles C4'-P-C4' energy: -17.414
flat angles P-C4'-P energy: -6.438
tors. eta vs tors. theta energy: -25.693
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -274.672068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.672068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.707407 (E_RNA)
where:
Base-Base interactions energy: -197.237
where: short stacking energy: -79.009
Base-Backbone interact. energy: -0.481
local terms energy: -76.990007
where:
bonds (distance) C4'-P energy: -13.267
bonds (distance) P-C4' energy: -14.288
flat angles C4'-P-C4' energy: -13.454
flat angles P-C4'-P energy: -12.293
tors. eta vs tors. theta energy: -23.688
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: 4
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -350.495155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.495155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.907031 (E_RNA)
where:
Base-Base interactions energy: -250.427
where: short stacking energy: -94.497
Base-Backbone interact. energy: 0.849
local terms energy: -101.329059
where:
bonds (distance) C4'-P energy: -19.906
bonds (distance) P-C4' energy: -21.079
flat angles C4'-P-C4' energy: -23.229
flat angles P-C4'-P energy: -14.503
tors. eta vs tors. theta energy: -22.612
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: 2, replica: 3
=====================================
Write number: 414
Temperature: 0.964286
Total energy: -351.398508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.398508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.582472 (E_RNA)
where:
Base-Base interactions energy: -249.011
where: short stacking energy: -99.092
Base-Backbone interact. energy: -0.808
local terms energy: -101.764173
where:
bonds (distance) C4'-P energy: -19.253
bonds (distance) P-C4' energy: -20.342
flat angles C4'-P-C4' energy: -23.216
flat angles P-C4'-P energy: -14.663
tors. eta vs tors. theta energy: -24.290
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 414
Temperature: 1.028571
Total energy: -331.823313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.823313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.878725 (E_RNA)
where:
Base-Base interactions energy: -235.818
where: short stacking energy: -94.606
Base-Backbone interact. energy: 0.114
local terms energy: -96.175094
where:
bonds (distance) C4'-P energy: -14.561
bonds (distance) P-C4' energy: -19.067
flat angles C4'-P-C4' energy: -22.015
flat angles P-C4'-P energy: -14.736
tors. eta vs tors. theta energy: -25.796
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: 5
=====================================
Write number: 414
Temperature: 1.092857
Total energy: -327.377227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.377227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.744834 (E_RNA)
where:
Base-Base interactions energy: -240.029
where: short stacking energy: -94.259
Base-Backbone interact. energy: -0.508
local terms energy: -87.208295
where:
bonds (distance) C4'-P energy: -16.253
bonds (distance) P-C4' energy: -17.878
flat angles C4'-P-C4' energy: -17.229
flat angles P-C4'-P energy: -12.163
tors. eta vs tors. theta energy: -23.685
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: 8
=====================================
Write number: 414
Temperature: 1.157143
Total energy: -313.435689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.435689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.562817 (E_RNA)
where:
Base-Base interactions energy: -222.205
where: short stacking energy: -92.143
Base-Backbone interact. energy: -0.095
local terms energy: -91.262699
where:
bonds (distance) C4'-P energy: -12.990
bonds (distance) P-C4' energy: -19.088
flat angles C4'-P-C4' energy: -19.243
flat angles P-C4'-P energy: -16.935
tors. eta vs tors. theta energy: -23.007
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: 6
=====================================
Write number: 414
Temperature: 1.221429
Total energy: -296.421689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.421689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.494810 (E_RNA)
where:
Base-Base interactions energy: -215.742
where: short stacking energy: -81.613
Base-Backbone interact. energy: -0.944
local terms energy: -79.808926
where:
bonds (distance) C4'-P energy: -12.002
bonds (distance) P-C4' energy: -18.302
flat angles C4'-P-C4' energy: -14.168
flat angles P-C4'-P energy: -13.471
tors. eta vs tors. theta energy: -21.866
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: 7
=====================================
Write number: 414
Temperature: 1.285714
Total energy: -285.883014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.883014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.077084 (E_RNA)
where:
Base-Base interactions energy: -200.756
where: short stacking energy: -67.247
Base-Backbone interact. energy: -0.987
local terms energy: -84.334409
where:
bonds (distance) C4'-P energy: -17.113
bonds (distance) P-C4' energy: -21.110
flat angles C4'-P-C4' energy: -17.854
flat angles P-C4'-P energy: -14.038
tors. eta vs tors. theta energy: -14.220
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -288.088124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.088124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.356019 (E_RNA)
where:
Base-Base interactions energy: -203.679
where: short stacking energy: -91.417
Base-Backbone interact. energy: 1.118
local terms energy: -85.795216
where:
bonds (distance) C4'-P energy: -18.525
bonds (distance) P-C4' energy: -14.647
flat angles C4'-P-C4' energy: -17.315
flat angles P-C4'-P energy: -12.424
tors. eta vs tors. theta energy: -22.884
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: 1, replica: 4
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -347.274284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.274284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.275322 (E_RNA)
where:
Base-Base interactions energy: -255.144
where: short stacking energy: -100.954
Base-Backbone interact. energy: 1.886
local terms energy: -94.017255
where:
bonds (distance) C4'-P energy: -18.748
bonds (distance) P-C4' energy: -15.208
flat angles C4'-P-C4' energy: -19.871
flat angles P-C4'-P energy: -15.056
tors. eta vs tors. theta energy: -25.133
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: 3
=====================================
Write number: 415
Temperature: 0.964286
Total energy: -352.357318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.357318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.402457 (E_RNA)
where:
Base-Base interactions energy: -260.947
where: short stacking energy: -109.337
Base-Backbone interact. energy: 0.006
local terms energy: -91.461156
where:
bonds (distance) C4'-P energy: -20.390
bonds (distance) P-C4' energy: -11.454
flat angles C4'-P-C4' energy: -17.480
flat angles P-C4'-P energy: -14.054
tors. eta vs tors. theta energy: -28.082
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 415
Temperature: 1.028571
Total energy: -347.312789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.312789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.423268 (E_RNA)
where:
Base-Base interactions energy: -251.906
where: short stacking energy: -101.990
Base-Backbone interact. energy: -0.382
local terms energy: -95.136055
where:
bonds (distance) C4'-P energy: -16.748
bonds (distance) P-C4' energy: -19.091
flat angles C4'-P-C4' energy: -20.976
flat angles P-C4'-P energy: -12.962
tors. eta vs tors. theta energy: -25.360
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: 8
=====================================
Write number: 415
Temperature: 1.092857
Total energy: -309.163446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.163446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.181672 (E_RNA)
where:
Base-Base interactions energy: -224.917
where: short stacking energy: -80.650
Base-Backbone interact. energy: -0.322
local terms energy: -83.943009
where:
bonds (distance) C4'-P energy: -17.779
bonds (distance) P-C4' energy: -17.809
flat angles C4'-P-C4' energy: -10.991
flat angles P-C4'-P energy: -15.697
tors. eta vs tors. theta energy: -21.668
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 415
Temperature: 1.157143
Total energy: -310.798279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.798279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.045661 (E_RNA)
where:
Base-Base interactions energy: -215.111
where: short stacking energy: -84.279
Base-Backbone interact. energy: -1.339
local terms energy: -94.596238
where:
bonds (distance) C4'-P energy: -18.448
bonds (distance) P-C4' energy: -16.828
flat angles C4'-P-C4' energy: -19.340
flat angles P-C4'-P energy: -14.695
tors. eta vs tors. theta energy: -25.285
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: 7
=====================================
Write number: 415
Temperature: 1.221429
Total energy: -296.119370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.119370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.119370 (E_RNA)
where:
Base-Base interactions energy: -207.919
where: short stacking energy: -79.096
Base-Backbone interact. energy: -1.737
local terms energy: -86.463895
where:
bonds (distance) C4'-P energy: -15.282
bonds (distance) P-C4' energy: -16.927
flat angles C4'-P-C4' energy: -17.573
flat angles P-C4'-P energy: -15.970
tors. eta vs tors. theta energy: -20.711
Dist. restrs. and SS energy: 0.000 (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: 415
Temperature: 1.285714
Total energy: -286.122059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.122059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.587086 (E_RNA)
where:
Base-Base interactions energy: -212.004
where: short stacking energy: -86.544
Base-Backbone interact. energy: -0.684
local terms energy: -73.899382
where:
bonds (distance) C4'-P energy: -13.775
bonds (distance) P-C4' energy: -7.255
flat angles C4'-P-C4' energy: -18.418
flat angles P-C4'-P energy: -12.847
tors. eta vs tors. theta energy: -21.605
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -282.407690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.407690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.898028 (E_RNA)
where:
Base-Base interactions energy: -191.637
where: short stacking energy: -69.371
Base-Backbone interact. energy: -1.224
local terms energy: -90.037317
where:
bonds (distance) C4'-P energy: -22.046
bonds (distance) P-C4' energy: -18.136
flat angles C4'-P-C4' energy: -19.048
flat angles P-C4'-P energy: -13.934
tors. eta vs tors. theta energy: -16.874
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: 1, replica: 3
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -357.487835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.487835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.526113 (E_RNA)
where:
Base-Base interactions energy: -252.977
where: short stacking energy: -100.147
Base-Backbone interact. energy: 1.022
local terms energy: -105.570868
where:
bonds (distance) C4'-P energy: -20.990
bonds (distance) P-C4' energy: -19.524
flat angles C4'-P-C4' energy: -23.456
flat angles P-C4'-P energy: -13.784
tors. eta vs tors. theta energy: -27.817
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: 4
=====================================
Write number: 416
Temperature: 0.964286
Total energy: -343.878254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.878254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.920980 (E_RNA)
where:
Base-Base interactions energy: -247.163
where: short stacking energy: -97.495
Base-Backbone interact. energy: 0.085
local terms energy: -96.842862
where:
bonds (distance) C4'-P energy: -19.451
bonds (distance) P-C4' energy: -20.603
flat angles C4'-P-C4' energy: -18.302
flat angles P-C4'-P energy: -13.365
tors. eta vs tors. theta energy: -25.121
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: 416
Temperature: 1.028571
Total energy: -349.278424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.278424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.320638 (E_RNA)
where:
Base-Base interactions energy: -250.407
where: short stacking energy: -94.103
Base-Backbone interact. energy: 0.410
local terms energy: -99.323873
where:
bonds (distance) C4'-P energy: -21.977
bonds (distance) P-C4' energy: -19.702
flat angles C4'-P-C4' energy: -17.510
flat angles P-C4'-P energy: -14.537
tors. eta vs tors. theta energy: -25.597
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 416
Temperature: 1.092857
Total energy: -312.277595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.277595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.325882 (E_RNA)
where:
Base-Base interactions energy: -218.592
where: short stacking energy: -77.515
Base-Backbone interact. energy: 0.498
local terms energy: -94.231312
where:
bonds (distance) C4'-P energy: -20.599
bonds (distance) P-C4' energy: -15.771
flat angles C4'-P-C4' energy: -21.814
flat angles P-C4'-P energy: -16.600
tors. eta vs tors. theta energy: -19.448
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: 5
=====================================
Write number: 416
Temperature: 1.157143
Total energy: -312.066760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.066760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.188119 (E_RNA)
where:
Base-Base interactions energy: -220.564
where: short stacking energy: -83.822
Base-Backbone interact. energy: -0.546
local terms energy: -91.078048
where:
bonds (distance) C4'-P energy: -15.953
bonds (distance) P-C4' energy: -16.370
flat angles C4'-P-C4' energy: -22.446
flat angles P-C4'-P energy: -16.524
tors. eta vs tors. theta energy: -19.784
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: 7
=====================================
Write number: 416
Temperature: 1.221429
Total energy: -302.990059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.990059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.277579 (E_RNA)
where:
Base-Base interactions energy: -216.081
where: short stacking energy: -80.450
Base-Backbone interact. energy: -1.133
local terms energy: -86.063666
where:
bonds (distance) C4'-P energy: -19.202
bonds (distance) P-C4' energy: -14.704
flat angles C4'-P-C4' energy: -18.860
flat angles P-C4'-P energy: -14.305
tors. eta vs tors. theta energy: -18.993
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: 2
=====================================
Write number: 416
Temperature: 1.285714
Total energy: -283.036922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.036922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.352398 (E_RNA)
where:
Base-Base interactions energy: -210.495
where: short stacking energy: -71.996
Base-Backbone interact. energy: 0.505
local terms energy: -73.362570
where:
bonds (distance) C4'-P energy: -17.108
bonds (distance) P-C4' energy: -18.610
flat angles C4'-P-C4' energy: -8.744
flat angles P-C4'-P energy: -9.965
tors. eta vs tors. theta energy: -18.935
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -274.411007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.411007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.792737 (E_RNA)
where:
Base-Base interactions energy: -190.171
where: short stacking energy: -73.890
Base-Backbone interact. energy: -0.450
local terms energy: -84.171272
where:
bonds (distance) C4'-P energy: -18.730
bonds (distance) P-C4' energy: -20.598
flat angles C4'-P-C4' energy: -19.649
flat angles P-C4'-P energy: -8.048
tors. eta vs tors. theta energy: -17.148
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -356.054161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.054161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.119507 (E_RNA)
where:
Base-Base interactions energy: -254.126
where: short stacking energy: -99.890
Base-Backbone interact. energy: 0.562
local terms energy: -102.555428
where:
bonds (distance) C4'-P energy: -22.490
bonds (distance) P-C4' energy: -15.412
flat angles C4'-P-C4' energy: -24.395
flat angles P-C4'-P energy: -15.859
tors. eta vs tors. theta energy: -24.399
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: 417
Temperature: 0.964286
Total energy: -345.319245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.319245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.489779 (E_RNA)
where:
Base-Base interactions energy: -248.414
where: short stacking energy: -94.476
Base-Backbone interact. energy: 2.286
local terms energy: -99.362629
where:
bonds (distance) C4'-P energy: -20.254
bonds (distance) P-C4' energy: -19.607
flat angles C4'-P-C4' energy: -21.593
flat angles P-C4'-P energy: -15.881
tors. eta vs tors. theta energy: -22.028
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: 4
=====================================
Write number: 417
Temperature: 1.028571
Total energy: -338.387103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.387103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.432044 (E_RNA)
where:
Base-Base interactions energy: -240.100
where: short stacking energy: -97.458
Base-Backbone interact. energy: -0.370
local terms energy: -97.962397
where:
bonds (distance) C4'-P energy: -19.281
bonds (distance) P-C4' energy: -21.799
flat angles C4'-P-C4' energy: -21.981
flat angles P-C4'-P energy: -13.336
tors. eta vs tors. theta energy: -21.566
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 417
Temperature: 1.092857
Total energy: -319.752044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.752044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.752044 (E_RNA)
where:
Base-Base interactions energy: -231.934
where: short stacking energy: -91.320
Base-Backbone interact. energy: -0.485
local terms energy: -87.333261
where:
bonds (distance) C4'-P energy: -13.824
bonds (distance) P-C4' energy: -22.381
flat angles C4'-P-C4' energy: -17.853
flat angles P-C4'-P energy: -14.671
tors. eta vs tors. theta energy: -18.604
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 417
Temperature: 1.157143
Total energy: -326.292914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.292914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.292914 (E_RNA)
where:
Base-Base interactions energy: -233.605
where: short stacking energy: -85.345
Base-Backbone interact. energy: -0.406
local terms energy: -92.281452
where:
bonds (distance) C4'-P energy: -19.028
bonds (distance) P-C4' energy: -15.709
flat angles C4'-P-C4' energy: -21.844
flat angles P-C4'-P energy: -13.766
tors. eta vs tors. theta energy: -21.935
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 417
Temperature: 1.221429
Total energy: -284.653391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.653391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.829601 (E_RNA)
where:
Base-Base interactions energy: -210.582
where: short stacking energy: -83.638
Base-Backbone interact. energy: -0.203
local terms energy: -74.044459
where:
bonds (distance) C4'-P energy: -11.074
bonds (distance) P-C4' energy: -17.823
flat angles C4'-P-C4' energy: -16.170
flat angles P-C4'-P energy: -11.949
tors. eta vs tors. theta energy: -17.029
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 417
Temperature: 1.285714
Total energy: -301.716005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.716005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.090109 (E_RNA)
where:
Base-Base interactions energy: -208.946
where: short stacking energy: -79.304
Base-Backbone interact. energy: -0.274
local terms energy: -92.870687
where:
bonds (distance) C4'-P energy: -17.930
bonds (distance) P-C4' energy: -21.119
flat angles C4'-P-C4' energy: -20.703
flat angles P-C4'-P energy: -13.006
tors. eta vs tors. theta energy: -20.112
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -275.046242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.046242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.283684 (E_RNA)
where:
Base-Base interactions energy: -196.589
where: short stacking energy: -78.436
Base-Backbone interact. energy: 0.428
local terms energy: -79.123066
where:
bonds (distance) C4'-P energy: -17.927
bonds (distance) P-C4' energy: -9.752
flat angles C4'-P-C4' energy: -19.204
flat angles P-C4'-P energy: -17.089
tors. eta vs tors. theta energy: -15.151
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -364.693758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.693758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.712504 (E_RNA)
where:
Base-Base interactions energy: -261.167
where: short stacking energy: -104.149
Base-Backbone interact. energy: -0.920
local terms energy: -102.625296
where:
bonds (distance) C4'-P energy: -22.154
bonds (distance) P-C4' energy: -15.680
flat angles C4'-P-C4' energy: -23.133
flat angles P-C4'-P energy: -16.401
tors. eta vs tors. theta energy: -25.257
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: 1
=====================================
Write number: 418
Temperature: 0.964286
Total energy: -345.021294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.021294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.204777 (E_RNA)
where:
Base-Base interactions energy: -243.712
where: short stacking energy: -92.881
Base-Backbone interact. energy: 1.020
local terms energy: -102.512274
where:
bonds (distance) C4'-P energy: -17.137
bonds (distance) P-C4' energy: -21.896
flat angles C4'-P-C4' energy: -21.460
flat angles P-C4'-P energy: -14.393
tors. eta vs tors. theta energy: -27.627
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 418
Temperature: 1.028571
Total energy: -316.927974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.927974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.010155 (E_RNA)
where:
Base-Base interactions energy: -227.593
where: short stacking energy: -94.016
Base-Backbone interact. energy: -1.519
local terms energy: -87.897804
where:
bonds (distance) C4'-P energy: -15.004
bonds (distance) P-C4' energy: -23.346
flat angles C4'-P-C4' energy: -15.775
flat angles P-C4'-P energy: -13.144
tors. eta vs tors. theta energy: -20.628
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 418
Temperature: 1.092857
Total energy: -318.479831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.479831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.503226 (E_RNA)
where:
Base-Base interactions energy: -232.604
where: short stacking energy: -83.299
Base-Backbone interact. energy: -0.504
local terms energy: -85.395719
where:
bonds (distance) C4'-P energy: -14.573
bonds (distance) P-C4' energy: -17.783
flat angles C4'-P-C4' energy: -17.944
flat angles P-C4'-P energy: -13.064
tors. eta vs tors. theta energy: -22.031
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: 5, replica: 7
=====================================
Write number: 418
Temperature: 1.157143
Total energy: -312.498186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.498186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.646384 (E_RNA)
where:
Base-Base interactions energy: -222.296
where: short stacking energy: -88.196
Base-Backbone interact. energy: 0.327
local terms energy: -90.677952
where:
bonds (distance) C4'-P energy: -19.218
bonds (distance) P-C4' energy: -15.739
flat angles C4'-P-C4' energy: -21.356
flat angles P-C4'-P energy: -12.609
tors. eta vs tors. theta energy: -21.756
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: 418
Temperature: 1.221429
Total energy: -307.020103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.020103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.152216 (E_RNA)
where:
Base-Base interactions energy: -228.451
where: short stacking energy: -90.063
Base-Backbone interact. energy: -0.179
local terms energy: -78.522470
where:
bonds (distance) C4'-P energy: -10.146
bonds (distance) P-C4' energy: -19.055
flat angles C4'-P-C4' energy: -15.692
flat angles P-C4'-P energy: -12.730
tors. eta vs tors. theta energy: -20.900
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: 6
=====================================
Write number: 418
Temperature: 1.285714
Total energy: -282.591509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.591509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.659973 (E_RNA)
where:
Base-Base interactions energy: -199.597
where: short stacking energy: -72.025
Base-Backbone interact. energy: 1.360
local terms energy: -84.422980
where:
bonds (distance) C4'-P energy: -19.251
bonds (distance) P-C4' energy: -20.487
flat angles C4'-P-C4' energy: -16.311
flat angles P-C4'-P energy: -14.319
tors. eta vs tors. theta energy: -14.054
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: 2
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -287.795991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.795991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.795991 (E_RNA)
where:
Base-Base interactions energy: -209.826
where: short stacking energy: -79.583
Base-Backbone interact. energy: -0.915
local terms energy: -77.054613
where:
bonds (distance) C4'-P energy: -20.672
bonds (distance) P-C4' energy: -14.721
flat angles C4'-P-C4' energy: -12.177
flat angles P-C4'-P energy: -13.675
tors. eta vs tors. theta energy: -15.809
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -355.298672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.298672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.317638 (E_RNA)
where:
Base-Base interactions energy: -255.610
where: short stacking energy: -99.439
Base-Backbone interact. energy: -0.261
local terms energy: -99.446061
where:
bonds (distance) C4'-P energy: -14.921
bonds (distance) P-C4' energy: -21.309
flat angles C4'-P-C4' energy: -18.060
flat angles P-C4'-P energy: -19.587
tors. eta vs tors. theta energy: -25.569
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: 1
=====================================
Write number: 419
Temperature: 0.964286
Total energy: -352.162365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.162365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.235584 (E_RNA)
where:
Base-Base interactions energy: -253.019
where: short stacking energy: -105.506
Base-Backbone interact. energy: 2.195
local terms energy: -101.410946
where:
bonds (distance) C4'-P energy: -19.024
bonds (distance) P-C4' energy: -19.381
flat angles C4'-P-C4' energy: -22.242
flat angles P-C4'-P energy: -13.857
tors. eta vs tors. theta energy: -26.908
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 419
Temperature: 1.028571
Total energy: -322.481871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.481871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.540656 (E_RNA)
where:
Base-Base interactions energy: -227.686
where: short stacking energy: -94.059
Base-Backbone interact. energy: -0.383
local terms energy: -94.471975
where:
bonds (distance) C4'-P energy: -17.720
bonds (distance) P-C4' energy: -18.163
flat angles C4'-P-C4' energy: -21.326
flat angles P-C4'-P energy: -13.427
tors. eta vs tors. theta energy: -23.836
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 419
Temperature: 1.092857
Total energy: -327.317418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.317418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.478284 (E_RNA)
where:
Base-Base interactions energy: -228.985
where: short stacking energy: -91.320
Base-Backbone interact. energy: -0.028
local terms energy: -98.464861
where:
bonds (distance) C4'-P energy: -17.831
bonds (distance) P-C4' energy: -19.503
flat angles C4'-P-C4' energy: -19.618
flat angles P-C4'-P energy: -14.283
tors. eta vs tors. theta energy: -27.230
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 419
Temperature: 1.157143
Total energy: -309.516940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.516940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.518062 (E_RNA)
where:
Base-Base interactions energy: -227.640
where: short stacking energy: -80.987
Base-Backbone interact. energy: -0.616
local terms energy: -81.262191
where:
bonds (distance) C4'-P energy: -14.053
bonds (distance) P-C4' energy: -22.440
flat angles C4'-P-C4' energy: -16.569
flat angles P-C4'-P energy: -8.474
tors. eta vs tors. theta energy: -19.726
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: 8
=====================================
Write number: 419
Temperature: 1.221429
Total energy: -318.408548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.408548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.469171 (E_RNA)
where:
Base-Base interactions energy: -231.236
where: short stacking energy: -91.487
Base-Backbone interact. energy: -0.515
local terms energy: -86.718288
where:
bonds (distance) C4'-P energy: -16.163
bonds (distance) P-C4' energy: -19.753
flat angles C4'-P-C4' energy: -19.590
flat angles P-C4'-P energy: -12.734
tors. eta vs tors. theta energy: -18.479
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: 6
=====================================
Write number: 419
Temperature: 1.285714
Total energy: -295.046519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.046519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.171362 (E_RNA)
where:
Base-Base interactions energy: -219.427
where: short stacking energy: -85.608
Base-Backbone interact. energy: -0.515
local terms energy: -75.229516
where:
bonds (distance) C4'-P energy: -19.224
bonds (distance) P-C4' energy: -15.808
flat angles C4'-P-C4' energy: -13.543
flat angles P-C4'-P energy: -7.980
tors. eta vs tors. theta energy: -18.675
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: 2
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -287.751632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.751632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.023227 (E_RNA)
where:
Base-Base interactions energy: -208.996
where: short stacking energy: -77.422
Base-Backbone interact. energy: -0.680
local terms energy: -78.346945
where:
bonds (distance) C4'-P energy: -16.239
bonds (distance) P-C4' energy: -14.829
flat angles C4'-P-C4' energy: -15.995
flat angles P-C4'-P energy: -10.399
tors. eta vs tors. theta energy: -20.886
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -346.812990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.812990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.954077 (E_RNA)
where:
Base-Base interactions energy: -248.221
where: short stacking energy: -98.912
Base-Backbone interact. energy: -0.835
local terms energy: -97.897990
where:
bonds (distance) C4'-P energy: -16.599
bonds (distance) P-C4' energy: -19.966
flat angles C4'-P-C4' energy: -19.569
flat angles P-C4'-P energy: -14.083
tors. eta vs tors. theta energy: -27.681
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 420
Temperature: 0.964286
Total energy: -353.304761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.304761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.454788 (E_RNA)
where:
Base-Base interactions energy: -256.183
where: short stacking energy: -105.579
Base-Backbone interact. energy: 0.057
local terms energy: -97.329296
where:
bonds (distance) C4'-P energy: -19.403
bonds (distance) P-C4' energy: -20.456
flat angles C4'-P-C4' energy: -20.926
flat angles P-C4'-P energy: -7.783
tors. eta vs tors. theta energy: -28.762
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 420
Temperature: 1.028571
Total energy: -331.982066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.982066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.181174 (E_RNA)
where:
Base-Base interactions energy: -239.927
where: short stacking energy: -95.695
Base-Backbone interact. energy: -0.387
local terms energy: -91.866990
where:
bonds (distance) C4'-P energy: -14.346
bonds (distance) P-C4' energy: -15.274
flat angles C4'-P-C4' energy: -23.259
flat angles P-C4'-P energy: -15.513
tors. eta vs tors. theta energy: -23.475
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: 5
=====================================
Write number: 420
Temperature: 1.092857
Total energy: -320.085482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.085482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.434422 (E_RNA)
where:
Base-Base interactions energy: -231.317
where: short stacking energy: -96.363
Base-Backbone interact. energy: -0.282
local terms energy: -88.836368
where:
bonds (distance) C4'-P energy: -17.696
bonds (distance) P-C4' energy: -16.294
flat angles C4'-P-C4' energy: -17.432
flat angles P-C4'-P energy: -17.081
tors. eta vs tors. theta energy: -20.334
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: 8
=====================================
Write number: 420
Temperature: 1.157143
Total energy: -324.692673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.692673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.946630 (E_RNA)
where:
Base-Base interactions energy: -227.734
where: short stacking energy: -90.704
Base-Backbone interact. energy: -0.219
local terms energy: -96.993701
where:
bonds (distance) C4'-P energy: -18.524
bonds (distance) P-C4' energy: -21.969
flat angles C4'-P-C4' energy: -20.455
flat angles P-C4'-P energy: -13.517
tors. eta vs tors. theta energy: -22.529
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 420
Temperature: 1.221429
Total energy: -294.065388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.065388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.499968 (E_RNA)
where:
Base-Base interactions energy: -208.780
where: short stacking energy: -76.294
Base-Backbone interact. energy: -0.206
local terms energy: -85.514234
where:
bonds (distance) C4'-P energy: -16.433
bonds (distance) P-C4' energy: -19.738
flat angles C4'-P-C4' energy: -19.005
flat angles P-C4'-P energy: -8.184
tors. eta vs tors. theta energy: -22.154
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 420
Temperature: 1.285714
Total energy: -297.814920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.814920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.013171 (E_RNA)
where:
Base-Base interactions energy: -225.284
where: short stacking energy: -90.252
Base-Backbone interact. energy: -0.071
local terms energy: -72.658774
where:
bonds (distance) C4'-P energy: -10.788
bonds (distance) P-C4' energy: -9.261
flat angles C4'-P-C4' energy: -19.845
flat angles P-C4'-P energy: -11.328
tors. eta vs tors. theta energy: -21.436
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: 6
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -283.766780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.766780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.354540 (E_RNA)
where:
Base-Base interactions energy: -201.247
where: short stacking energy: -76.980
Base-Backbone interact. energy: -0.427
local terms energy: -82.680803
where:
bonds (distance) C4'-P energy: -20.122
bonds (distance) P-C4' energy: -12.670
flat angles C4'-P-C4' energy: -15.730
flat angles P-C4'-P energy: -13.563
tors. eta vs tors. theta energy: -20.596
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -357.869438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.869438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.907674 (E_RNA)
where:
Base-Base interactions energy: -259.309
where: short stacking energy: -103.214
Base-Backbone interact. energy: 0.297
local terms energy: -98.895410
where:
bonds (distance) C4'-P energy: -19.480
bonds (distance) P-C4' energy: -15.885
flat angles C4'-P-C4' energy: -21.199
flat angles P-C4'-P energy: -15.628
tors. eta vs tors. theta energy: -26.703
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: 3
=====================================
Write number: 421
Temperature: 0.964286
Total energy: -340.470133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.470133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.515741 (E_RNA)
where:
Base-Base interactions energy: -241.360
where: short stacking energy: -92.494
Base-Backbone interact. energy: 0.834
local terms energy: -99.990309
where:
bonds (distance) C4'-P energy: -16.260
bonds (distance) P-C4' energy: -21.798
flat angles C4'-P-C4' energy: -18.532
flat angles P-C4'-P energy: -14.493
tors. eta vs tors. theta energy: -28.908
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 421
Temperature: 1.028571
Total energy: -333.156550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.156550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.192012 (E_RNA)
where:
Base-Base interactions energy: -238.506
where: short stacking energy: -97.629
Base-Backbone interact. energy: -0.528
local terms energy: -94.157055
where:
bonds (distance) C4'-P energy: -18.522
bonds (distance) P-C4' energy: -19.973
flat angles C4'-P-C4' energy: -20.449
flat angles P-C4'-P energy: -11.388
tors. eta vs tors. theta energy: -23.825
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: 421
Temperature: 1.092857
Total energy: -328.795995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.795995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.835967 (E_RNA)
where:
Base-Base interactions energy: -236.698
where: short stacking energy: -92.886
Base-Backbone interact. energy: 0.203
local terms energy: -92.341085
where:
bonds (distance) C4'-P energy: -20.170
bonds (distance) P-C4' energy: -19.857
flat angles C4'-P-C4' energy: -12.971
flat angles P-C4'-P energy: -13.612
tors. eta vs tors. theta energy: -25.731
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: 5
=====================================
Write number: 421
Temperature: 1.157143
Total energy: -318.924722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.924722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.991320 (E_RNA)
where:
Base-Base interactions energy: -233.130
where: short stacking energy: -93.087
Base-Backbone interact. energy: -0.588
local terms energy: -85.273662
where:
bonds (distance) C4'-P energy: -15.030
bonds (distance) P-C4' energy: -14.871
flat angles C4'-P-C4' energy: -20.709
flat angles P-C4'-P energy: -13.423
tors. eta vs tors. theta energy: -21.240
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 421
Temperature: 1.221429
Total energy: -324.151433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.151433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.210770 (E_RNA)
where:
Base-Base interactions energy: -237.906
where: short stacking energy: -90.954
Base-Backbone interact. energy: -0.869
local terms energy: -85.435533
where:
bonds (distance) C4'-P energy: -19.146
bonds (distance) P-C4' energy: -11.870
flat angles C4'-P-C4' energy: -14.387
flat angles P-C4'-P energy: -15.781
tors. eta vs tors. theta energy: -24.251
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 421
Temperature: 1.285714
Total energy: -294.808398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.808398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.141866 (E_RNA)
where:
Base-Base interactions energy: -212.689
where: short stacking energy: -73.268
Base-Backbone interact. energy: -0.211
local terms energy: -82.241891
where:
bonds (distance) C4'-P energy: -18.060
bonds (distance) P-C4' energy: -13.755
flat angles C4'-P-C4' energy: -22.777
flat angles P-C4'-P energy: -10.596
tors. eta vs tors. theta energy: -17.054
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -286.316449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.316449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.360984 (E_RNA)
where:
Base-Base interactions energy: -212.462
where: short stacking energy: -84.334
Base-Backbone interact. energy: -0.351
local terms energy: -73.547970
where:
bonds (distance) C4'-P energy: -19.111
bonds (distance) P-C4' energy: -16.641
flat angles C4'-P-C4' energy: -15.433
flat angles P-C4'-P energy: -8.294
tors. eta vs tors. theta energy: -14.069
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: 1
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -358.374751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.374751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.581496 (E_RNA)
where:
Base-Base interactions energy: -251.164
where: short stacking energy: -101.586
Base-Backbone interact. energy: 0.250
local terms energy: -107.667824
where:
bonds (distance) C4'-P energy: -22.337
bonds (distance) P-C4' energy: -22.846
flat angles C4'-P-C4' energy: -22.852
flat angles P-C4'-P energy: -16.045
tors. eta vs tors. theta energy: -23.587
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: 3
=====================================
Write number: 422
Temperature: 0.964286
Total energy: -340.182078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.182078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.222444 (E_RNA)
where:
Base-Base interactions energy: -245.749
where: short stacking energy: -93.575
Base-Backbone interact. energy: 0.339
local terms energy: -94.812246
where:
bonds (distance) C4'-P energy: -20.286
bonds (distance) P-C4' energy: -16.209
flat angles C4'-P-C4' energy: -15.444
flat angles P-C4'-P energy: -18.137
tors. eta vs tors. theta energy: -24.736
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: 422
Temperature: 1.028571
Total energy: -319.400333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.400333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.672437 (E_RNA)
where:
Base-Base interactions energy: -227.098
where: short stacking energy: -92.188
Base-Backbone interact. energy: -0.398
local terms energy: -92.175782
where:
bonds (distance) C4'-P energy: -15.932
bonds (distance) P-C4' energy: -20.834
flat angles C4'-P-C4' energy: -21.647
flat angles P-C4'-P energy: -12.723
tors. eta vs tors. theta energy: -21.039
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 422
Temperature: 1.092857
Total energy: -303.739979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.739979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.739979 (E_RNA)
where:
Base-Base interactions energy: -224.441
where: short stacking energy: -84.350
Base-Backbone interact. energy: -0.372
local terms energy: -78.927206
where:
bonds (distance) C4'-P energy: -15.887
bonds (distance) P-C4' energy: -16.131
flat angles C4'-P-C4' energy: -15.234
flat angles P-C4'-P energy: -14.230
tors. eta vs tors. theta energy: -17.446
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 422
Temperature: 1.157143
Total energy: -318.778818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.778818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.894228 (E_RNA)
where:
Base-Base interactions energy: -238.407
where: short stacking energy: -90.901
Base-Backbone interact. energy: -0.753
local terms energy: -79.733762
where:
bonds (distance) C4'-P energy: -14.764
bonds (distance) P-C4' energy: -15.886
flat angles C4'-P-C4' energy: -16.835
flat angles P-C4'-P energy: -11.752
tors. eta vs tors. theta energy: -20.497
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 422
Temperature: 1.221429
Total energy: -301.389577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.389577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.485571 (E_RNA)
where:
Base-Base interactions energy: -222.867
where: short stacking energy: -84.136
Base-Backbone interact. energy: -0.379
local terms energy: -78.240281
where:
bonds (distance) C4'-P energy: -9.477
bonds (distance) P-C4' energy: -19.515
flat angles C4'-P-C4' energy: -16.950
flat angles P-C4'-P energy: -13.294
tors. eta vs tors. theta energy: -19.004
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: 422
Temperature: 1.285714
Total energy: -276.919634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.919634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.937203 (E_RNA)
where:
Base-Base interactions energy: -204.149
where: short stacking energy: -74.533
Base-Backbone interact. energy: -0.472
local terms energy: -72.316364
where:
bonds (distance) C4'-P energy: -14.473
bonds (distance) P-C4' energy: -13.365
flat angles C4'-P-C4' energy: -19.281
flat angles P-C4'-P energy: -10.180
tors. eta vs tors. theta energy: -15.018
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -278.050282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.050282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.208880 (E_RNA)
where:
Base-Base interactions energy: -194.997
where: short stacking energy: -77.559
Base-Backbone interact. energy: -0.703
local terms energy: -82.508847
where:
bonds (distance) C4'-P energy: -17.219
bonds (distance) P-C4' energy: -19.482
flat angles C4'-P-C4' energy: -19.879
flat angles P-C4'-P energy: -7.632
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: 1, replica: 1
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -356.540994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.540994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.545760 (E_RNA)
where:
Base-Base interactions energy: -259.128
where: short stacking energy: -100.709
Base-Backbone interact. energy: -0.263
local terms energy: -97.153987
where:
bonds (distance) C4'-P energy: -18.524
bonds (distance) P-C4' energy: -18.103
flat angles C4'-P-C4' energy: -22.111
flat angles P-C4'-P energy: -13.269
tors. eta vs tors. theta energy: -25.147
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 423
Temperature: 0.964286
Total energy: -331.465245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.465245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.688077 (E_RNA)
where:
Base-Base interactions energy: -247.985
where: short stacking energy: -92.913
Base-Backbone interact. energy: -0.629
local terms energy: -83.074226
where:
bonds (distance) C4'-P energy: -20.606
bonds (distance) P-C4' energy: -13.542
flat angles C4'-P-C4' energy: -18.584
flat angles P-C4'-P energy: -6.759
tors. eta vs tors. theta energy: -23.582
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 423
Temperature: 1.028571
Total energy: -345.217607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.217607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.308472 (E_RNA)
where:
Base-Base interactions energy: -254.316
where: short stacking energy: -99.190
Base-Backbone interact. energy: 6.666
local terms energy: -97.658419
where:
bonds (distance) C4'-P energy: -19.661
bonds (distance) P-C4' energy: -21.781
flat angles C4'-P-C4' energy: -21.847
flat angles P-C4'-P energy: -10.426
tors. eta vs tors. theta energy: -23.944
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: 5
=====================================
Write number: 423
Temperature: 1.092857
Total energy: -318.873675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.873675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.987422 (E_RNA)
where:
Base-Base interactions energy: -235.676
where: short stacking energy: -89.730
Base-Backbone interact. energy: 3.107
local terms energy: -86.417995
where:
bonds (distance) C4'-P energy: -17.310
bonds (distance) P-C4' energy: -17.490
flat angles C4'-P-C4' energy: -16.067
flat angles P-C4'-P energy: -13.836
tors. eta vs tors. theta energy: -21.715
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: 7
=====================================
Write number: 423
Temperature: 1.157143
Total energy: -282.176840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.176840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.272652 (E_RNA)
where:
Base-Base interactions energy: -204.878
where: short stacking energy: -70.391
Base-Backbone interact. energy: -0.809
local terms energy: -76.584804
where:
bonds (distance) C4'-P energy: -14.747
bonds (distance) P-C4' energy: -18.514
flat angles C4'-P-C4' energy: -15.473
flat angles P-C4'-P energy: -14.426
tors. eta vs tors. theta energy: -13.424
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: 2
=====================================
Write number: 423
Temperature: 1.221429
Total energy: -305.739262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.739262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.985174 (E_RNA)
where:
Base-Base interactions energy: -217.920
where: short stacking energy: -82.830
Base-Backbone interact. energy: 1.729
local terms energy: -89.793954
where:
bonds (distance) C4'-P energy: -13.621
bonds (distance) P-C4' energy: -19.545
flat angles C4'-P-C4' energy: -21.449
flat angles P-C4'-P energy: -15.073
tors. eta vs tors. theta energy: -20.105
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 423
Temperature: 1.285714
Total energy: -289.768368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.768368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.020446 (E_RNA)
where:
Base-Base interactions energy: -209.094
where: short stacking energy: -76.686
Base-Backbone interact. energy: -0.217
local terms energy: -80.708841
where:
bonds (distance) C4'-P energy: -15.736
bonds (distance) P-C4' energy: -18.815
flat angles C4'-P-C4' energy: -14.615
flat angles P-C4'-P energy: -13.738
tors. eta vs tors. theta energy: -17.804
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -294.244726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.244726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.299307 (E_RNA)
where:
Base-Base interactions energy: -217.259
where: short stacking energy: -86.567
Base-Backbone interact. energy: -0.324
local terms energy: -76.716534
where:
bonds (distance) C4'-P energy: -15.513
bonds (distance) P-C4' energy: -18.158
flat angles C4'-P-C4' energy: -11.935
flat angles P-C4'-P energy: -8.903
tors. eta vs tors. theta energy: -22.206
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -349.104857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.104857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.200756 (E_RNA)
where:
Base-Base interactions energy: -251.831
where: short stacking energy: -96.248
Base-Backbone interact. energy: 0.246
local terms energy: -97.615983
where:
bonds (distance) C4'-P energy: -18.979
bonds (distance) P-C4' energy: -20.687
flat angles C4'-P-C4' energy: -20.567
flat angles P-C4'-P energy: -13.659
tors. eta vs tors. theta energy: -23.724
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 424
Temperature: 0.964286
Total energy: -335.280827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.280827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.462606 (E_RNA)
where:
Base-Base interactions energy: -240.606
where: short stacking energy: -97.163
Base-Backbone interact. energy: -0.470
local terms energy: -94.387060
where:
bonds (distance) C4'-P energy: -21.210
bonds (distance) P-C4' energy: -19.593
flat angles C4'-P-C4' energy: -15.826
flat angles P-C4'-P energy: -13.727
tors. eta vs tors. theta energy: -24.031
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 424
Temperature: 1.028571
Total energy: -328.619740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.619740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.717751 (E_RNA)
where:
Base-Base interactions energy: -232.552
where: short stacking energy: -84.014
Base-Backbone interact. energy: -0.230
local terms energy: -95.935859
where:
bonds (distance) C4'-P energy: -19.702
bonds (distance) P-C4' energy: -18.269
flat angles C4'-P-C4' energy: -21.740
flat angles P-C4'-P energy: -14.878
tors. eta vs tors. theta energy: -21.346
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 424
Temperature: 1.092857
Total energy: -325.821276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.821276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.929317 (E_RNA)
where:
Base-Base interactions energy: -235.691
where: short stacking energy: -101.377
Base-Backbone interact. energy: -0.870
local terms energy: -89.368425
where:
bonds (distance) C4'-P energy: -18.424
bonds (distance) P-C4' energy: -16.110
flat angles C4'-P-C4' energy: -18.618
flat angles P-C4'-P energy: -11.417
tors. eta vs tors. theta energy: -24.798
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: 7
=====================================
Write number: 424
Temperature: 1.157143
Total energy: -290.448534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.448534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.496864 (E_RNA)
where:
Base-Base interactions energy: -208.182
where: short stacking energy: -85.701
Base-Backbone interact. energy: -0.995
local terms energy: -81.319301
where:
bonds (distance) C4'-P energy: -21.015
bonds (distance) P-C4' energy: -14.931
flat angles C4'-P-C4' energy: -18.949
flat angles P-C4'-P energy: -6.733
tors. eta vs tors. theta energy: -19.692
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 424
Temperature: 1.221429
Total energy: -310.416194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.416194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.816384 (E_RNA)
where:
Base-Base interactions energy: -237.587
where: short stacking energy: -92.443
Base-Backbone interact. energy: -0.649
local terms energy: -72.579790
where:
bonds (distance) C4'-P energy: -15.957
bonds (distance) P-C4' energy: -3.700
flat angles C4'-P-C4' energy: -19.520
flat angles P-C4'-P energy: -11.110
tors. eta vs tors. theta energy: -22.292
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: 4
=====================================
Write number: 424
Temperature: 1.285714
Total energy: -292.809888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.809888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.975563 (E_RNA)
where:
Base-Base interactions energy: -215.558
where: short stacking energy: -79.748
Base-Backbone interact. energy: -0.268
local terms energy: -77.149298
where:
bonds (distance) C4'-P energy: -16.118
bonds (distance) P-C4' energy: -16.444
flat angles C4'-P-C4' energy: -16.576
flat angles P-C4'-P energy: -11.575
tors. eta vs tors. theta energy: -16.437
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -277.818752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.818752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.898609 (E_RNA)
where:
Base-Base interactions energy: -206.549
where: short stacking energy: -82.883
Base-Backbone interact. energy: 4.746
local terms energy: -76.096074
where:
bonds (distance) C4'-P energy: -10.153
bonds (distance) P-C4' energy: -22.634
flat angles C4'-P-C4' energy: -19.009
flat angles P-C4'-P energy: -4.349
tors. eta vs tors. theta energy: -19.950
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -352.540684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.540684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.568357 (E_RNA)
where:
Base-Base interactions energy: -258.529
where: short stacking energy: -100.687
Base-Backbone interact. energy: 0.228
local terms energy: -94.267855
where:
bonds (distance) C4'-P energy: -16.491
bonds (distance) P-C4' energy: -16.142
flat angles C4'-P-C4' energy: -20.466
flat angles P-C4'-P energy: -15.704
tors. eta vs tors. theta energy: -25.464
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: 425
Temperature: 0.964286
Total energy: -334.324084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.324084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.518302 (E_RNA)
where:
Base-Base interactions energy: -241.519
where: short stacking energy: -94.728
Base-Backbone interact. energy: 0.523
local terms energy: -93.522798
where:
bonds (distance) C4'-P energy: -16.455
bonds (distance) P-C4' energy: -21.527
flat angles C4'-P-C4' energy: -20.283
flat angles P-C4'-P energy: -11.215
tors. eta vs tors. theta energy: -24.042
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: 8
=====================================
Write number: 425
Temperature: 1.028571
Total energy: -323.087853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.087853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.116704 (E_RNA)
where:
Base-Base interactions energy: -228.831
where: short stacking energy: -95.538
Base-Backbone interact. energy: -0.336
local terms energy: -93.949123
where:
bonds (distance) C4'-P energy: -19.436
bonds (distance) P-C4' energy: -20.222
flat angles C4'-P-C4' energy: -21.229
flat angles P-C4'-P energy: -10.923
tors. eta vs tors. theta energy: -22.139
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: 7
=====================================
Write number: 425
Temperature: 1.092857
Total energy: -315.481056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.481056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.601053 (E_RNA)
where:
Base-Base interactions energy: -217.169
where: short stacking energy: -89.350
Base-Backbone interact. energy: -1.022
local terms energy: -97.409737
where:
bonds (distance) C4'-P energy: -21.513
bonds (distance) P-C4' energy: -16.274
flat angles C4'-P-C4' energy: -20.512
flat angles P-C4'-P energy: -16.335
tors. eta vs tors. theta energy: -22.776
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 425
Temperature: 1.157143
Total energy: -333.487480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.487480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.636566 (E_RNA)
where:
Base-Base interactions energy: -237.927
where: short stacking energy: -93.758
Base-Backbone interact. energy: -0.131
local terms energy: -95.578172
where:
bonds (distance) C4'-P energy: -17.986
bonds (distance) P-C4' energy: -20.058
flat angles C4'-P-C4' energy: -18.935
flat angles P-C4'-P energy: -14.831
tors. eta vs tors. theta energy: -23.768
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 425
Temperature: 1.221429
Total energy: -303.193315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.193315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.281025 (E_RNA)
where:
Base-Base interactions energy: -218.185
where: short stacking energy: -79.846
Base-Backbone interact. energy: -0.555
local terms energy: -84.540869
where:
bonds (distance) C4'-P energy: -15.705
bonds (distance) P-C4' energy: -20.283
flat angles C4'-P-C4' energy: -17.520
flat angles P-C4'-P energy: -10.911
tors. eta vs tors. theta energy: -20.122
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: 7, replica: 4
=====================================
Write number: 425
Temperature: 1.285714
Total energy: -302.573342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.573342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.636508 (E_RNA)
where:
Base-Base interactions energy: -230.637
where: short stacking energy: -89.218
Base-Backbone interact. energy: -0.861
local terms energy: -71.137925
where:
bonds (distance) C4'-P energy: -7.319
bonds (distance) P-C4' energy: -18.777
flat angles C4'-P-C4' energy: -18.306
flat angles P-C4'-P energy: -5.264
tors. eta vs tors. theta energy: -21.473
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -271.065173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.065173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.082366 (E_RNA)
where:
Base-Base interactions energy: -187.227
where: short stacking energy: -62.426
Base-Backbone interact. energy: -1.315
local terms energy: -82.540413
where:
bonds (distance) C4'-P energy: -21.018
bonds (distance) P-C4' energy: -15.979
flat angles C4'-P-C4' energy: -17.599
flat angles P-C4'-P energy: -13.623
tors. eta vs tors. theta energy: -14.321
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: 1, replica: 1
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -356.284013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.284013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.551756 (E_RNA)
where:
Base-Base interactions energy: -255.953
where: short stacking energy: -97.108
Base-Backbone interact. energy: 0.670
local terms energy: -101.268335
where:
bonds (distance) C4'-P energy: -22.116
bonds (distance) P-C4' energy: -17.922
flat angles C4'-P-C4' energy: -24.195
flat angles P-C4'-P energy: -15.364
tors. eta vs tors. theta energy: -21.671
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: 2, replica: 5
=====================================
Write number: 426
Temperature: 0.964286
Total energy: -335.460283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.460283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.574560 (E_RNA)
where:
Base-Base interactions energy: -234.530
where: short stacking energy: -89.271
Base-Backbone interact. energy: -0.777
local terms energy: -100.267555
where:
bonds (distance) C4'-P energy: -20.170
bonds (distance) P-C4' energy: -20.488
flat angles C4'-P-C4' energy: -22.353
flat angles P-C4'-P energy: -14.428
tors. eta vs tors. theta energy: -22.829
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 426
Temperature: 1.028571
Total energy: -318.463267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.463267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.474654 (E_RNA)
where:
Base-Base interactions energy: -219.813
where: short stacking energy: -88.441
Base-Backbone interact. energy: -0.769
local terms energy: -97.892443
where:
bonds (distance) C4'-P energy: -16.561
bonds (distance) P-C4' energy: -22.144
flat angles C4'-P-C4' energy: -22.288
flat angles P-C4'-P energy: -15.551
tors. eta vs tors. theta energy: -21.348
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 426
Temperature: 1.092857
Total energy: -317.077141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.077141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.134109 (E_RNA)
where:
Base-Base interactions energy: -229.715
where: short stacking energy: -84.939
Base-Backbone interact. energy: -0.601
local terms energy: -86.818181
where:
bonds (distance) C4'-P energy: -19.683
bonds (distance) P-C4' energy: -16.699
flat angles C4'-P-C4' energy: -19.272
flat angles P-C4'-P energy: -12.182
tors. eta vs tors. theta energy: -18.982
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 426
Temperature: 1.157143
Total energy: -324.735114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.735114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.788877 (E_RNA)
where:
Base-Base interactions energy: -232.270
where: short stacking energy: -95.757
Base-Backbone interact. energy: -1.144
local terms energy: -91.375222
where:
bonds (distance) C4'-P energy: -16.354
bonds (distance) P-C4' energy: -16.054
flat angles C4'-P-C4' energy: -19.209
flat angles P-C4'-P energy: -15.350
tors. eta vs tors. theta energy: -24.409
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: 426
Temperature: 1.221429
Total energy: -317.162271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.162271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.226089 (E_RNA)
where:
Base-Base interactions energy: -222.132
where: short stacking energy: -80.858
Base-Backbone interact. energy: 0.990
local terms energy: -96.083498
where:
bonds (distance) C4'-P energy: -16.283
bonds (distance) P-C4' energy: -20.614
flat angles C4'-P-C4' energy: -21.739
flat angles P-C4'-P energy: -14.685
tors. eta vs tors. theta energy: -22.762
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: 6
=====================================
Write number: 426
Temperature: 1.285714
Total energy: -293.688268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.688268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.777103 (E_RNA)
where:
Base-Base interactions energy: -212.472
where: short stacking energy: -78.731
Base-Backbone interact. energy: -1.378
local terms energy: -79.927017
where:
bonds (distance) C4'-P energy: -8.035
bonds (distance) P-C4' energy: -16.722
flat angles C4'-P-C4' energy: -22.035
flat angles P-C4'-P energy: -12.984
tors. eta vs tors. theta energy: -20.151
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -280.542813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.542813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.670693 (E_RNA)
where:
Base-Base interactions energy: -199.295
where: short stacking energy: -76.746
Base-Backbone interact. energy: -0.498
local terms energy: -80.878101
where:
bonds (distance) C4'-P energy: -18.242
bonds (distance) P-C4' energy: -19.636
flat angles C4'-P-C4' energy: -17.606
flat angles P-C4'-P energy: -9.370
tors. eta vs tors. theta energy: -16.025
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -351.808582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.808582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.827567 (E_RNA)
where:
Base-Base interactions energy: -254.329
where: short stacking energy: -98.051
Base-Backbone interact. energy: -0.499
local terms energy: -96.999604
where:
bonds (distance) C4'-P energy: -17.248
bonds (distance) P-C4' energy: -19.251
flat angles C4'-P-C4' energy: -21.982
flat angles P-C4'-P energy: -12.545
tors. eta vs tors. theta energy: -25.974
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 427
Temperature: 0.964286
Total energy: -331.719500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.719500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.903655 (E_RNA)
where:
Base-Base interactions energy: -237.509
where: short stacking energy: -89.314
Base-Backbone interact. energy: -0.557
local terms energy: -93.837447
where:
bonds (distance) C4'-P energy: -21.104
bonds (distance) P-C4' energy: -13.938
flat angles C4'-P-C4' energy: -20.805
flat angles P-C4'-P energy: -15.019
tors. eta vs tors. theta energy: -22.972
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 427
Temperature: 1.028571
Total energy: -321.133987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.133987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.185916 (E_RNA)
where:
Base-Base interactions energy: -231.019
where: short stacking energy: -93.888
Base-Backbone interact. energy: -0.717
local terms energy: -89.449979
where:
bonds (distance) C4'-P energy: -17.961
bonds (distance) P-C4' energy: -15.821
flat angles C4'-P-C4' energy: -17.991
flat angles P-C4'-P energy: -16.741
tors. eta vs tors. theta energy: -20.936
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: 427
Temperature: 1.092857
Total energy: -327.950085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.950085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.153573 (E_RNA)
where:
Base-Base interactions energy: -224.335
where: short stacking energy: -92.202
Base-Backbone interact. energy: -0.193
local terms energy: -103.625532
where:
bonds (distance) C4'-P energy: -19.518
bonds (distance) P-C4' energy: -19.961
flat angles C4'-P-C4' energy: -23.108
flat angles P-C4'-P energy: -15.540
tors. eta vs tors. theta energy: -25.499
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 427
Temperature: 1.157143
Total energy: -309.658580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.658580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.659772 (E_RNA)
where:
Base-Base interactions energy: -216.499
where: short stacking energy: -90.707
Base-Backbone interact. energy: -0.053
local terms energy: -93.107766
where:
bonds (distance) C4'-P energy: -18.622
bonds (distance) P-C4' energy: -20.582
flat angles C4'-P-C4' energy: -19.856
flat angles P-C4'-P energy: -12.662
tors. eta vs tors. theta energy: -21.385
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: 6
=====================================
Write number: 427
Temperature: 1.221429
Total energy: -317.743684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.743684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.793010 (E_RNA)
where:
Base-Base interactions energy: -230.947
where: short stacking energy: -88.414
Base-Backbone interact. energy: -0.657
local terms energy: -86.189476
where:
bonds (distance) C4'-P energy: -17.369
bonds (distance) P-C4' energy: -15.043
flat angles C4'-P-C4' energy: -19.073
flat angles P-C4'-P energy: -11.931
tors. eta vs tors. theta energy: -22.773
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 427
Temperature: 1.285714
Total energy: -305.580274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.580274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.594440 (E_RNA)
where:
Base-Base interactions energy: -227.554
where: short stacking energy: -83.265
Base-Backbone interact. energy: 4.333
local terms energy: -82.373208
where:
bonds (distance) C4'-P energy: -16.974
bonds (distance) P-C4' energy: -19.407
flat angles C4'-P-C4' energy: -14.372
flat angles P-C4'-P energy: -9.188
tors. eta vs tors. theta energy: -22.433
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -284.673189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.673189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.968147 (E_RNA)
where:
Base-Base interactions energy: -200.071
where: short stacking energy: -79.326
Base-Backbone interact. energy: -0.714
local terms energy: -84.183226
where:
bonds (distance) C4'-P energy: -15.162
bonds (distance) P-C4' energy: -18.361
flat angles C4'-P-C4' energy: -20.625
flat angles P-C4'-P energy: -12.552
tors. eta vs tors. theta energy: -17.484
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: 1, replica: 5
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -340.688705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.688705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.710206 (E_RNA)
where:
Base-Base interactions energy: -241.498
where: short stacking energy: -95.160
Base-Backbone interact. energy: -0.613
local terms energy: -98.598376
where:
bonds (distance) C4'-P energy: -20.362
bonds (distance) P-C4' energy: -18.065
flat angles C4'-P-C4' energy: -22.729
flat angles P-C4'-P energy: -12.784
tors. eta vs tors. theta energy: -24.659
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: 1
=====================================
Write number: 428
Temperature: 0.964286
Total energy: -351.601506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.601506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.723352 (E_RNA)
where:
Base-Base interactions energy: -247.746
where: short stacking energy: -93.747
Base-Backbone interact. energy: -0.854
local terms energy: -103.123308
where:
bonds (distance) C4'-P energy: -12.685
bonds (distance) P-C4' energy: -21.460
flat angles C4'-P-C4' energy: -24.695
flat angles P-C4'-P energy: -16.344
tors. eta vs tors. theta energy: -27.939
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: 428
Temperature: 1.028571
Total energy: -327.998212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.998212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.075219 (E_RNA)
where:
Base-Base interactions energy: -240.915
where: short stacking energy: -92.248
Base-Backbone interact. energy: -0.606
local terms energy: -86.554491
where:
bonds (distance) C4'-P energy: -18.393
bonds (distance) P-C4' energy: -16.720
flat angles C4'-P-C4' energy: -14.612
flat angles P-C4'-P energy: -10.822
tors. eta vs tors. theta energy: -26.007
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: 428
Temperature: 1.092857
Total energy: -309.438654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.438654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.504432 (E_RNA)
where:
Base-Base interactions energy: -220.224
where: short stacking energy: -80.747
Base-Backbone interact. energy: -0.496
local terms energy: -88.784274
where:
bonds (distance) C4'-P energy: -16.454
bonds (distance) P-C4' energy: -15.851
flat angles C4'-P-C4' energy: -20.275
flat angles P-C4'-P energy: -12.864
tors. eta vs tors. theta energy: -23.340
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: 6
=====================================
Write number: 428
Temperature: 1.157143
Total energy: -300.685223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.685223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.874014 (E_RNA)
where:
Base-Base interactions energy: -213.104
where: short stacking energy: -76.864
Base-Backbone interact. energy: -0.932
local terms energy: -86.838745
where:
bonds (distance) C4'-P energy: -16.392
bonds (distance) P-C4' energy: -17.360
flat angles C4'-P-C4' energy: -19.299
flat angles P-C4'-P energy: -12.214
tors. eta vs tors. theta energy: -21.574
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: 428
Temperature: 1.221429
Total energy: -298.550484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.550484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.850958 (E_RNA)
where:
Base-Base interactions energy: -217.074
where: short stacking energy: -78.434
Base-Backbone interact. energy: -2.231
local terms energy: -79.545763
where:
bonds (distance) C4'-P energy: -17.314
bonds (distance) P-C4' energy: -19.694
flat angles C4'-P-C4' energy: -17.232
flat angles P-C4'-P energy: -6.488
tors. eta vs tors. theta energy: -18.817
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 428
Temperature: 1.285714
Total energy: -294.127774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.127774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.145749 (E_RNA)
where:
Base-Base interactions energy: -213.818
where: short stacking energy: -75.216
Base-Backbone interact. energy: 0.203
local terms energy: -80.530498
where:
bonds (distance) C4'-P energy: -16.627
bonds (distance) P-C4' energy: -15.239
flat angles C4'-P-C4' energy: -14.912
flat angles P-C4'-P energy: -13.259
tors. eta vs tors. theta energy: -20.494
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -288.563695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.563695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.584409 (E_RNA)
where:
Base-Base interactions energy: -213.931
where: short stacking energy: -74.296
Base-Backbone interact. energy: -0.017
local terms energy: -74.635531
where:
bonds (distance) C4'-P energy: -15.177
bonds (distance) P-C4' energy: -16.459
flat angles C4'-P-C4' energy: -11.618
flat angles P-C4'-P energy: -11.427
tors. eta vs tors. theta energy: -19.955
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: 5
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -349.866903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.866903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.103260 (E_RNA)
where:
Base-Base interactions energy: -255.083
where: short stacking energy: -101.113
Base-Backbone interact. energy: -0.221
local terms energy: -94.798996
where:
bonds (distance) C4'-P energy: -18.440
bonds (distance) P-C4' energy: -15.999
flat angles C4'-P-C4' energy: -22.039
flat angles P-C4'-P energy: -14.116
tors. eta vs tors. theta energy: -24.204
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: 2
=====================================
Write number: 429
Temperature: 0.964286
Total energy: -335.607702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.607702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.745933 (E_RNA)
where:
Base-Base interactions energy: -232.449
where: short stacking energy: -91.756
Base-Backbone interact. energy: -0.422
local terms energy: -102.875210
where:
bonds (distance) C4'-P energy: -18.668
bonds (distance) P-C4' energy: -21.624
flat angles C4'-P-C4' energy: -23.363
flat angles P-C4'-P energy: -14.764
tors. eta vs tors. theta energy: -24.457
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 429
Temperature: 1.028571
Total energy: -337.042094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.042094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.128001 (E_RNA)
where:
Base-Base interactions energy: -233.510
where: short stacking energy: -89.368
Base-Backbone interact. energy: 1.068
local terms energy: -104.686393
where:
bonds (distance) C4'-P energy: -18.283
bonds (distance) P-C4' energy: -23.191
flat angles C4'-P-C4' energy: -22.492
flat angles P-C4'-P energy: -12.438
tors. eta vs tors. theta energy: -28.282
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: 8
=====================================
Write number: 429
Temperature: 1.092857
Total energy: -332.539375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.539375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.586703 (E_RNA)
where:
Base-Base interactions energy: -241.446
where: short stacking energy: -96.337
Base-Backbone interact. energy: -0.770
local terms energy: -90.369805
where:
bonds (distance) C4'-P energy: -13.668
bonds (distance) P-C4' energy: -21.261
flat angles C4'-P-C4' energy: -19.468
flat angles P-C4'-P energy: -11.989
tors. eta vs tors. theta energy: -23.983
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 429
Temperature: 1.157143
Total energy: -301.827138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.827138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.086154 (E_RNA)
where:
Base-Base interactions energy: -204.896
where: short stacking energy: -77.884
Base-Backbone interact. energy: -0.306
local terms energy: -96.884465
where:
bonds (distance) C4'-P energy: -18.673
bonds (distance) P-C4' energy: -20.898
flat angles C4'-P-C4' energy: -21.715
flat angles P-C4'-P energy: -15.816
tors. eta vs tors. theta energy: -19.782
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 429
Temperature: 1.221429
Total energy: -296.349537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.349537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.551960 (E_RNA)
where:
Base-Base interactions energy: -207.790
where: short stacking energy: -82.937
Base-Backbone interact. energy: -0.530
local terms energy: -88.232375
where:
bonds (distance) C4'-P energy: -15.067
bonds (distance) P-C4' energy: -16.762
flat angles C4'-P-C4' energy: -20.279
flat angles P-C4'-P energy: -13.470
tors. eta vs tors. theta energy: -22.653
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 429
Temperature: 1.285714
Total energy: -287.303208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.303208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.484878 (E_RNA)
where:
Base-Base interactions energy: -200.652
where: short stacking energy: -92.983
Base-Backbone interact. energy: -0.033
local terms energy: -86.799124
where:
bonds (distance) C4'-P energy: -15.654
bonds (distance) P-C4' energy: -20.108
flat angles C4'-P-C4' energy: -18.044
flat angles P-C4'-P energy: -12.070
tors. eta vs tors. theta energy: -20.923
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: 8, replica: 3
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -288.237988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.237988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.571721 (E_RNA)
where:
Base-Base interactions energy: -204.953
where: short stacking energy: -67.859
Base-Backbone interact. energy: -0.263
local terms energy: -83.355858
where:
bonds (distance) C4'-P energy: -18.914
bonds (distance) P-C4' energy: -18.474
flat angles C4'-P-C4' energy: -15.888
flat angles P-C4'-P energy: -11.924
tors. eta vs tors. theta energy: -18.156
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -349.401027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.401027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.437383 (E_RNA)
where:
Base-Base interactions energy: -257.769
where: short stacking energy: -100.820
Base-Backbone interact. energy: -0.291
local terms energy: -91.377698
where:
bonds (distance) C4'-P energy: -16.950
bonds (distance) P-C4' energy: -21.116
flat angles C4'-P-C4' energy: -20.527
flat angles P-C4'-P energy: -9.262
tors. eta vs tors. theta energy: -23.522
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: 430
Temperature: 0.964286
Total energy: -328.949614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.949614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.060438 (E_RNA)
where:
Base-Base interactions energy: -230.991
where: short stacking energy: -94.460
Base-Backbone interact. energy: -0.177
local terms energy: -97.892860
where:
bonds (distance) C4'-P energy: -21.608
bonds (distance) P-C4' energy: -20.436
flat angles C4'-P-C4' energy: -20.839
flat angles P-C4'-P energy: -12.791
tors. eta vs tors. theta energy: -22.220
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: 1
=====================================
Write number: 430
Temperature: 1.028571
Total energy: -332.543503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.543503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.601960 (E_RNA)
where:
Base-Base interactions energy: -234.932
where: short stacking energy: -96.695
Base-Backbone interact. energy: 0.993
local terms energy: -98.662709
where:
bonds (distance) C4'-P energy: -16.068
bonds (distance) P-C4' energy: -20.854
flat angles C4'-P-C4' energy: -18.789
flat angles P-C4'-P energy: -14.682
tors. eta vs tors. theta energy: -28.271
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: 430
Temperature: 1.092857
Total energy: -297.185397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.185397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.251381 (E_RNA)
where:
Base-Base interactions energy: -219.887
where: short stacking energy: -79.232
Base-Backbone interact. energy: -1.006
local terms energy: -76.358638
where:
bonds (distance) C4'-P energy: -16.433
bonds (distance) P-C4' energy: -17.820
flat angles C4'-P-C4' energy: -14.389
flat angles P-C4'-P energy: -8.221
tors. eta vs tors. theta energy: -19.495
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 430
Temperature: 1.157143
Total energy: -289.183294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.183294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.640915 (E_RNA)
where:
Base-Base interactions energy: -202.930
where: short stacking energy: -72.234
Base-Backbone interact. energy: -0.715
local terms energy: -85.995503
where:
bonds (distance) C4'-P energy: -16.184
bonds (distance) P-C4' energy: -20.979
flat angles C4'-P-C4' energy: -19.128
flat angles P-C4'-P energy: -13.221
tors. eta vs tors. theta energy: -16.482
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 430
Temperature: 1.221429
Total energy: -307.789285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.789285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.808165 (E_RNA)
where:
Base-Base interactions energy: -219.523
where: short stacking energy: -84.442
Base-Backbone interact. energy: 1.589
local terms energy: -89.874237
where:
bonds (distance) C4'-P energy: -21.836
bonds (distance) P-C4' energy: -14.489
flat angles C4'-P-C4' energy: -17.177
flat angles P-C4'-P energy: -15.560
tors. eta vs tors. theta energy: -20.811
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: 3
=====================================
Write number: 430
Temperature: 1.285714
Total energy: -293.722541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.722541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.857604 (E_RNA)
where:
Base-Base interactions energy: -213.732
where: short stacking energy: -74.786
Base-Backbone interact. energy: -0.229
local terms energy: -79.896320
where:
bonds (distance) C4'-P energy: -11.241
bonds (distance) P-C4' energy: -17.014
flat angles C4'-P-C4' energy: -17.458
flat angles P-C4'-P energy: -12.451
tors. eta vs tors. theta energy: -21.732
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: 430
Temperature: 1.350000
Total energy: -282.267320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.267320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.294508 (E_RNA)
where:
Base-Base interactions energy: -205.031
where: short stacking energy: -77.685
Base-Backbone interact. energy: 0.966
local terms energy: -78.229629
where:
bonds (distance) C4'-P energy: -15.010
bonds (distance) P-C4' energy: -14.261
flat angles C4'-P-C4' energy: -14.876
flat angles P-C4'-P energy: -14.561
tors. eta vs tors. theta energy: -19.522
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: 1, replica: 5
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -341.019916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.019916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.019916 (E_RNA)
where:
Base-Base interactions energy: -247.025
where: short stacking energy: -97.927
Base-Backbone interact. energy: -0.276
local terms energy: -93.718247
where:
bonds (distance) C4'-P energy: -15.981
bonds (distance) P-C4' energy: -23.429
flat angles C4'-P-C4' energy: -16.680
flat angles P-C4'-P energy: -13.296
tors. eta vs tors. theta energy: -24.332
Dist. restrs. and SS energy: 0.000 (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: 431
Temperature: 0.964286
Total energy: -346.370944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.370944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.738479 (E_RNA)
where:
Base-Base interactions energy: -243.686
where: short stacking energy: -95.957
Base-Backbone interact. energy: -0.700
local terms energy: -102.351796
where:
bonds (distance) C4'-P energy: -21.041
bonds (distance) P-C4' energy: -20.262
flat angles C4'-P-C4' energy: -19.521
flat angles P-C4'-P energy: -16.945
tors. eta vs tors. theta energy: -24.583
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: 3, replica: 2
=====================================
Write number: 431
Temperature: 1.028571
Total energy: -329.752366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.752366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.810628 (E_RNA)
where:
Base-Base interactions energy: -232.653
where: short stacking energy: -90.272
Base-Backbone interact. energy: -0.437
local terms energy: -96.720733
where:
bonds (distance) C4'-P energy: -16.057
bonds (distance) P-C4' energy: -21.266
flat angles C4'-P-C4' energy: -19.351
flat angles P-C4'-P energy: -15.472
tors. eta vs tors. theta energy: -24.576
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: 431
Temperature: 1.092857
Total energy: -316.506783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.506783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.539456 (E_RNA)
where:
Base-Base interactions energy: -222.012
where: short stacking energy: -79.620
Base-Backbone interact. energy: 1.434
local terms energy: -95.960848
where:
bonds (distance) C4'-P energy: -19.665
bonds (distance) P-C4' energy: -18.815
flat angles C4'-P-C4' energy: -23.221
flat angles P-C4'-P energy: -15.468
tors. eta vs tors. theta energy: -18.793
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: 431
Temperature: 1.157143
Total energy: -284.268936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.268936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.468920 (E_RNA)
where:
Base-Base interactions energy: -191.297
where: short stacking energy: -75.481
Base-Backbone interact. energy: -0.726
local terms energy: -92.445256
where:
bonds (distance) C4'-P energy: -20.241
bonds (distance) P-C4' energy: -21.238
flat angles C4'-P-C4' energy: -20.358
flat angles P-C4'-P energy: -13.131
tors. eta vs tors. theta energy: -17.476
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: 3
=====================================
Write number: 431
Temperature: 1.221429
Total energy: -304.865532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.865532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.967196 (E_RNA)
where:
Base-Base interactions energy: -220.528
where: short stacking energy: -85.147
Base-Backbone interact. energy: -0.368
local terms energy: -84.071760
where:
bonds (distance) C4'-P energy: -12.143
bonds (distance) P-C4' energy: -17.158
flat angles C4'-P-C4' energy: -20.469
flat angles P-C4'-P energy: -11.191
tors. eta vs tors. theta energy: -23.111
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: 431
Temperature: 1.285714
Total energy: -286.543960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.543960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.681715 (E_RNA)
where:
Base-Base interactions energy: -205.733
where: short stacking energy: -87.660
Base-Backbone interact. energy: -0.296
local terms energy: -80.653187
where:
bonds (distance) C4'-P energy: -8.961
bonds (distance) P-C4' energy: -14.635
flat angles C4'-P-C4' energy: -24.565
flat angles P-C4'-P energy: -12.005
tors. eta vs tors. theta energy: -20.488
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -284.953477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.953477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.068771 (E_RNA)
where:
Base-Base interactions energy: -208.594
where: short stacking energy: -69.560
Base-Backbone interact. energy: 0.645
local terms energy: -77.119358
where:
bonds (distance) C4'-P energy: -12.235
bonds (distance) P-C4' energy: -18.041
flat angles C4'-P-C4' energy: -13.605
flat angles P-C4'-P energy: -13.120
tors. eta vs tors. theta energy: -20.118
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -352.410437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.410437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.476877 (E_RNA)
where:
Base-Base interactions energy: -249.829
where: short stacking energy: -94.712
Base-Backbone interact. energy: 0.055
local terms energy: -102.702646
where:
bonds (distance) C4'-P energy: -21.555
bonds (distance) P-C4' energy: -18.000
flat angles C4'-P-C4' energy: -22.637
flat angles P-C4'-P energy: -14.138
tors. eta vs tors. theta energy: -26.373
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: 432
Temperature: 0.964286
Total energy: -323.689878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.689878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.718657 (E_RNA)
where:
Base-Base interactions energy: -228.374
where: short stacking energy: -79.402
Base-Backbone interact. energy: -1.313
local terms energy: -94.031714
where:
bonds (distance) C4'-P energy: -20.568
bonds (distance) P-C4' energy: -21.510
flat angles C4'-P-C4' energy: -16.621
flat angles P-C4'-P energy: -16.807
tors. eta vs tors. theta energy: -18.526
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: 432
Temperature: 1.028571
Total energy: -330.887521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.887521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.065795 (E_RNA)
where:
Base-Base interactions energy: -237.615
where: short stacking energy: -95.178
Base-Backbone interact. energy: -0.812
local terms energy: -92.639473
where:
bonds (distance) C4'-P energy: -14.201
bonds (distance) P-C4' energy: -16.830
flat angles C4'-P-C4' energy: -22.231
flat angles P-C4'-P energy: -12.521
tors. eta vs tors. theta energy: -26.857
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 432
Temperature: 1.092857
Total energy: -328.861234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.861234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.058969 (E_RNA)
where:
Base-Base interactions energy: -229.780
where: short stacking energy: -98.350
Base-Backbone interact. energy: -0.753
local terms energy: -98.525156
where:
bonds (distance) C4'-P energy: -20.212
bonds (distance) P-C4' energy: -12.875
flat angles C4'-P-C4' energy: -22.306
flat angles P-C4'-P energy: -16.161
tors. eta vs tors. theta energy: -26.971
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 432
Temperature: 1.157143
Total energy: -323.985546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.985546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.217513 (E_RNA)
where:
Base-Base interactions energy: -232.470
where: short stacking energy: -89.958
Base-Backbone interact. energy: -0.596
local terms energy: -91.151314
where:
bonds (distance) C4'-P energy: -15.331
bonds (distance) P-C4' energy: -20.577
flat angles C4'-P-C4' energy: -20.099
flat angles P-C4'-P energy: -14.375
tors. eta vs tors. theta energy: -20.770
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 432
Temperature: 1.221429
Total energy: -292.228215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.228215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.455218 (E_RNA)
where:
Base-Base interactions energy: -206.812
where: short stacking energy: -79.883
Base-Backbone interact. energy: -1.012
local terms energy: -84.631412
where:
bonds (distance) C4'-P energy: -16.350
bonds (distance) P-C4' energy: -17.028
flat angles C4'-P-C4' energy: -18.512
flat angles P-C4'-P energy: -14.953
tors. eta vs tors. theta energy: -17.788
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 432
Temperature: 1.285714
Total energy: -288.490281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.490281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.911767 (E_RNA)
where:
Base-Base interactions energy: -203.516
where: short stacking energy: -73.267
Base-Backbone interact. energy: 1.048
local terms energy: -86.443814
where:
bonds (distance) C4'-P energy: -12.020
bonds (distance) P-C4' energy: -18.118
flat angles C4'-P-C4' energy: -22.829
flat angles P-C4'-P energy: -11.865
tors. eta vs tors. theta energy: -21.612
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: 6
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -287.541524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.541524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.908345 (E_RNA)
where:
Base-Base interactions energy: -201.188
where: short stacking energy: -83.626
Base-Backbone interact. energy: 1.276
local terms energy: -87.996276
where:
bonds (distance) C4'-P energy: -16.547
bonds (distance) P-C4' energy: -16.466
flat angles C4'-P-C4' energy: -18.247
flat angles P-C4'-P energy: -13.950
tors. eta vs tors. theta energy: -22.787
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: 1
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -345.871903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.871903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.996043 (E_RNA)
where:
Base-Base interactions energy: -240.685
where: short stacking energy: -88.469
Base-Backbone interact. energy: -0.194
local terms energy: -105.117910
where:
bonds (distance) C4'-P energy: -19.150
bonds (distance) P-C4' energy: -22.317
flat angles C4'-P-C4' energy: -24.418
flat angles P-C4'-P energy: -17.380
tors. eta vs tors. theta energy: -21.854
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: 433
Temperature: 0.964286
Total energy: -336.364802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.364802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.392809 (E_RNA)
where:
Base-Base interactions energy: -235.982
where: short stacking energy: -89.286
Base-Backbone interact. energy: -0.735
local terms energy: -99.676323
where:
bonds (distance) C4'-P energy: -21.562
bonds (distance) P-C4' energy: -19.080
flat angles C4'-P-C4' energy: -20.617
flat angles P-C4'-P energy: -13.038
tors. eta vs tors. theta energy: -25.378
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: 433
Temperature: 1.028571
Total energy: -336.459993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.459993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.587601 (E_RNA)
where:
Base-Base interactions energy: -241.461
where: short stacking energy: -89.194
Base-Backbone interact. energy: -0.173
local terms energy: -94.954249
where:
bonds (distance) C4'-P energy: -16.789
bonds (distance) P-C4' energy: -18.667
flat angles C4'-P-C4' energy: -22.665
flat angles P-C4'-P energy: -13.439
tors. eta vs tors. theta energy: -23.394
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 433
Temperature: 1.092857
Total energy: -335.664154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.664154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.677703 (E_RNA)
where:
Base-Base interactions energy: -250.286
where: short stacking energy: -102.647
Base-Backbone interact. energy: -0.371
local terms energy: -85.020705
where:
bonds (distance) C4'-P energy: -11.420
bonds (distance) P-C4' energy: -15.674
flat angles C4'-P-C4' energy: -20.205
flat angles P-C4'-P energy: -14.965
tors. eta vs tors. theta energy: -22.757
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 433
Temperature: 1.157143
Total energy: -306.176115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.176115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.289485 (E_RNA)
where:
Base-Base interactions energy: -222.058
where: short stacking energy: -84.769
Base-Backbone interact. energy: -0.447
local terms energy: -83.783918
where:
bonds (distance) C4'-P energy: -16.351
bonds (distance) P-C4' energy: -14.708
flat angles C4'-P-C4' energy: -16.371
flat angles P-C4'-P energy: -15.679
tors. eta vs tors. theta energy: -20.676
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 433
Temperature: 1.221429
Total energy: -317.153615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.153615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.161876 (E_RNA)
where:
Base-Base interactions energy: -220.156
where: short stacking energy: -92.453
Base-Backbone interact. energy: -0.433
local terms energy: -96.572559
where:
bonds (distance) C4'-P energy: -16.807
bonds (distance) P-C4' energy: -16.066
flat angles C4'-P-C4' energy: -21.009
flat angles P-C4'-P energy: -14.314
tors. eta vs tors. theta energy: -28.376
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 433
Temperature: 1.285714
Total energy: -295.573353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.573353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.655732 (E_RNA)
where:
Base-Base interactions energy: -202.789
where: short stacking energy: -85.599
Base-Backbone interact. energy: -0.376
local terms energy: -92.489823
where:
bonds (distance) C4'-P energy: -17.170
bonds (distance) P-C4' energy: -17.796
flat angles C4'-P-C4' energy: -18.503
flat angles P-C4'-P energy: -14.936
tors. eta vs tors. theta energy: -24.085
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -279.489877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.489877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.873067 (E_RNA)
where:
Base-Base interactions energy: -208.907
where: short stacking energy: -71.037
Base-Backbone interact. energy: -0.434
local terms energy: -70.532979
where:
bonds (distance) C4'-P energy: -13.267
bonds (distance) P-C4' energy: -13.399
flat angles C4'-P-C4' energy: -14.137
flat angles P-C4'-P energy: -12.537
tors. eta vs tors. theta energy: -17.193
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -342.222984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.222984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.237791 (E_RNA)
where:
Base-Base interactions energy: -243.505
where: short stacking energy: -104.078
Base-Backbone interact. energy: 2.248
local terms energy: -100.980870
where:
bonds (distance) C4'-P energy: -17.357
bonds (distance) P-C4' energy: -22.210
flat angles C4'-P-C4' energy: -21.525
flat angles P-C4'-P energy: -12.443
tors. eta vs tors. theta energy: -27.446
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: 434
Temperature: 0.964286
Total energy: -349.776751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.776751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.838040 (E_RNA)
where:
Base-Base interactions energy: -244.964
where: short stacking energy: -96.386
Base-Backbone interact. energy: 0.124
local terms energy: -104.997315
where:
bonds (distance) C4'-P energy: -19.671
bonds (distance) P-C4' energy: -20.744
flat angles C4'-P-C4' energy: -22.621
flat angles P-C4'-P energy: -12.726
tors. eta vs tors. theta energy: -29.236
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: 434
Temperature: 1.028571
Total energy: -326.047945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.047945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.163555 (E_RNA)
where:
Base-Base interactions energy: -230.116
where: short stacking energy: -86.831
Base-Backbone interact. energy: -0.318
local terms energy: -95.729905
where:
bonds (distance) C4'-P energy: -18.905
bonds (distance) P-C4' energy: -18.410
flat angles C4'-P-C4' energy: -20.628
flat angles P-C4'-P energy: -14.835
tors. eta vs tors. theta energy: -22.952
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: 5
=====================================
Write number: 434
Temperature: 1.092857
Total energy: -319.273159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.273159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.574734 (E_RNA)
where:
Base-Base interactions energy: -220.985
where: short stacking energy: -93.220
Base-Backbone interact. energy: -0.447
local terms energy: -98.142313
where:
bonds (distance) C4'-P energy: -19.577
bonds (distance) P-C4' energy: -17.127
flat angles C4'-P-C4' energy: -21.997
flat angles P-C4'-P energy: -14.054
tors. eta vs tors. theta energy: -25.386
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 434
Temperature: 1.157143
Total energy: -315.474466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.474466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.494387 (E_RNA)
where:
Base-Base interactions energy: -227.305
where: short stacking energy: -95.210
Base-Backbone interact. energy: 0.010
local terms energy: -88.199836
where:
bonds (distance) C4'-P energy: -20.350
bonds (distance) P-C4' energy: -20.661
flat angles C4'-P-C4' energy: -15.256
flat angles P-C4'-P energy: -13.113
tors. eta vs tors. theta energy: -18.820
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: 8
=====================================
Write number: 434
Temperature: 1.221429
Total energy: -299.249812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.249812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.680709 (E_RNA)
where:
Base-Base interactions energy: -214.597
where: short stacking energy: -80.339
Base-Backbone interact. energy: -0.666
local terms energy: -84.417886
where:
bonds (distance) C4'-P energy: -20.248
bonds (distance) P-C4' energy: -17.429
flat angles C4'-P-C4' energy: -20.508
flat angles P-C4'-P energy: -10.882
tors. eta vs tors. theta energy: -15.351
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 434
Temperature: 1.285714
Total energy: -293.924469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.924469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.038684 (E_RNA)
where:
Base-Base interactions energy: -211.050
where: short stacking energy: -80.730
Base-Backbone interact. energy: -0.434
local terms energy: -82.554639
where:
bonds (distance) C4'-P energy: -18.131
bonds (distance) P-C4' energy: -16.782
flat angles C4'-P-C4' energy: -15.150
flat angles P-C4'-P energy: -12.557
tors. eta vs tors. theta energy: -19.934
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: 434
Temperature: 1.350000
Total energy: -271.388822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.388822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.534701 (E_RNA)
where:
Base-Base interactions energy: -189.224
where: short stacking energy: -73.173
Base-Backbone interact. energy: -0.835
local terms energy: -81.475329
where:
bonds (distance) C4'-P energy: -14.529
bonds (distance) P-C4' energy: -19.922
flat angles C4'-P-C4' energy: -20.151
flat angles P-C4'-P energy: -11.111
tors. eta vs tors. theta energy: -15.762
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: 1, replica: 2
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -334.523743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.523743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.557115 (E_RNA)
where:
Base-Base interactions energy: -244.256
where: short stacking energy: -96.829
Base-Backbone interact. energy: 3.420
local terms energy: -93.721757
where:
bonds (distance) C4'-P energy: -19.914
bonds (distance) P-C4' energy: -19.428
flat angles C4'-P-C4' energy: -17.238
flat angles P-C4'-P energy: -15.684
tors. eta vs tors. theta energy: -21.459
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: 1
=====================================
Write number: 435
Temperature: 0.964286
Total energy: -347.482543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.482543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.782914 (E_RNA)
where:
Base-Base interactions energy: -245.230
where: short stacking energy: -102.726
Base-Backbone interact. energy: -1.552
local terms energy: -101.000658
where:
bonds (distance) C4'-P energy: -19.686
bonds (distance) P-C4' energy: -15.792
flat angles C4'-P-C4' energy: -20.821
flat angles P-C4'-P energy: -16.153
tors. eta vs tors. theta energy: -28.548
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: 3, replica: 3
=====================================
Write number: 435
Temperature: 1.028571
Total energy: -341.535862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.535862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.720601 (E_RNA)
where:
Base-Base interactions energy: -244.441
where: short stacking energy: -102.437
Base-Backbone interact. energy: -1.013
local terms energy: -96.267531
where:
bonds (distance) C4'-P energy: -14.627
bonds (distance) P-C4' energy: -20.316
flat angles C4'-P-C4' energy: -19.801
flat angles P-C4'-P energy: -15.639
tors. eta vs tors. theta energy: -25.885
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 435
Temperature: 1.092857
Total energy: -315.540956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.540956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.631084 (E_RNA)
where:
Base-Base interactions energy: -217.215
where: short stacking energy: -82.577
Base-Backbone interact. energy: -0.583
local terms energy: -97.833571
where:
bonds (distance) C4'-P energy: -22.522
bonds (distance) P-C4' energy: -16.912
flat angles C4'-P-C4' energy: -18.091
flat angles P-C4'-P energy: -16.965
tors. eta vs tors. theta energy: -23.344
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 435
Temperature: 1.157143
Total energy: -320.383548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.383548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.624668 (E_RNA)
where:
Base-Base interactions energy: -229.749
where: short stacking energy: -90.337
Base-Backbone interact. energy: -0.408
local terms energy: -90.468101
where:
bonds (distance) C4'-P energy: -23.103
bonds (distance) P-C4' energy: -18.373
flat angles C4'-P-C4' energy: -16.233
flat angles P-C4'-P energy: -8.440
tors. eta vs tors. theta energy: -24.319
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: 6, replica: 8
=====================================
Write number: 435
Temperature: 1.221429
Total energy: -300.294929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.294929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.351726 (E_RNA)
where:
Base-Base interactions energy: -212.690
where: short stacking energy: -79.522
Base-Backbone interact. energy: -0.408
local terms energy: -87.253776
where:
bonds (distance) C4'-P energy: -13.675
bonds (distance) P-C4' energy: -15.987
flat angles C4'-P-C4' energy: -21.608
flat angles P-C4'-P energy: -12.419
tors. eta vs tors. theta energy: -23.566
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 435
Temperature: 1.285714
Total energy: -292.091880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.091880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.327144 (E_RNA)
where:
Base-Base interactions energy: -203.739
where: short stacking energy: -73.779
Base-Backbone interact. energy: 0.910
local terms energy: -89.497621
where:
bonds (distance) C4'-P energy: -17.707
bonds (distance) P-C4' energy: -15.491
flat angles C4'-P-C4' energy: -18.212
flat angles P-C4'-P energy: -16.948
tors. eta vs tors. theta energy: -21.140
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -282.192816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.192816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.433403 (E_RNA)
where:
Base-Base interactions energy: -203.322
where: short stacking energy: -77.878
Base-Backbone interact. energy: -1.267
local terms energy: -77.844132
where:
bonds (distance) C4'-P energy: -13.610
bonds (distance) P-C4' energy: -21.341
flat angles C4'-P-C4' energy: -14.847
flat angles P-C4'-P energy: -13.626
tors. eta vs tors. theta energy: -14.420
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -351.258706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.258706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.295797 (E_RNA)
where:
Base-Base interactions energy: -254.929
where: short stacking energy: -100.788
Base-Backbone interact. energy: 0.622
local terms energy: -96.988901
where:
bonds (distance) C4'-P energy: -19.438
bonds (distance) P-C4' energy: -15.005
flat angles C4'-P-C4' energy: -21.353
flat angles P-C4'-P energy: -16.206
tors. eta vs tors. theta energy: -24.987
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: 2
=====================================
Write number: 436
Temperature: 0.964286
Total energy: -335.749208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.749208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.021524 (E_RNA)
where:
Base-Base interactions energy: -244.030
where: short stacking energy: -89.722
Base-Backbone interact. energy: -0.693
local terms energy: -91.299346
where:
bonds (distance) C4'-P energy: -18.126
bonds (distance) P-C4' energy: -19.897
flat angles C4'-P-C4' energy: -15.839
flat angles P-C4'-P energy: -15.835
tors. eta vs tors. theta energy: -21.602
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 436
Temperature: 1.028571
Total energy: -340.115774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.115774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.182390 (E_RNA)
where:
Base-Base interactions energy: -245.179
where: short stacking energy: -92.063
Base-Backbone interact. energy: -0.261
local terms energy: -94.742330
where:
bonds (distance) C4'-P energy: -15.272
bonds (distance) P-C4' energy: -18.061
flat angles C4'-P-C4' energy: -19.480
flat angles P-C4'-P energy: -15.225
tors. eta vs tors. theta energy: -26.705
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 436
Temperature: 1.092857
Total energy: -328.142336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.142336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.180057 (E_RNA)
where:
Base-Base interactions energy: -243.050
where: short stacking energy: -96.996
Base-Backbone interact. energy: 0.253
local terms energy: -85.383754
where:
bonds (distance) C4'-P energy: -11.490
bonds (distance) P-C4' energy: -18.396
flat angles C4'-P-C4' energy: -19.134
flat angles P-C4'-P energy: -13.079
tors. eta vs tors. theta energy: -23.285
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: 436
Temperature: 1.157143
Total energy: -311.806076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.806076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.906589 (E_RNA)
where:
Base-Base interactions energy: -216.032
where: short stacking energy: -83.232
Base-Backbone interact. energy: -0.472
local terms energy: -95.402817
where:
bonds (distance) C4'-P energy: -17.205
bonds (distance) P-C4' energy: -22.930
flat angles C4'-P-C4' energy: -20.972
flat angles P-C4'-P energy: -14.862
tors. eta vs tors. theta energy: -19.433
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: 5
=====================================
Write number: 436
Temperature: 1.221429
Total energy: -310.478397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.478397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.714583 (E_RNA)
where:
Base-Base interactions energy: -225.225
where: short stacking energy: -90.654
Base-Backbone interact. energy: -0.534
local terms energy: -84.955479
where:
bonds (distance) C4'-P energy: -13.850
bonds (distance) P-C4' energy: -19.857
flat angles C4'-P-C4' energy: -18.011
flat angles P-C4'-P energy: -11.569
tors. eta vs tors. theta energy: -21.669
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: 6
=====================================
Write number: 436
Temperature: 1.285714
Total energy: -295.418959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.418959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.418959 (E_RNA)
where:
Base-Base interactions energy: -218.837
where: short stacking energy: -82.261
Base-Backbone interact. energy: 1.618
local terms energy: -78.200310
where:
bonds (distance) C4'-P energy: -14.169
bonds (distance) P-C4' energy: -16.470
flat angles C4'-P-C4' energy: -15.191
flat angles P-C4'-P energy: -12.952
tors. eta vs tors. theta energy: -19.419
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: 8, replica: 7
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -276.929339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.929339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.990994 (E_RNA)
where:
Base-Base interactions energy: -196.472
where: short stacking energy: -78.104
Base-Backbone interact. energy: 1.093
local terms energy: -81.611543
where:
bonds (distance) C4'-P energy: -15.078
bonds (distance) P-C4' energy: -17.311
flat angles C4'-P-C4' energy: -17.868
flat angles P-C4'-P energy: -11.760
tors. eta vs tors. theta energy: -19.594
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: 1
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -349.245071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.245071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.278090 (E_RNA)
where:
Base-Base interactions energy: -254.705
where: short stacking energy: -91.708
Base-Backbone interact. energy: 1.687
local terms energy: -96.260418
where:
bonds (distance) C4'-P energy: -20.618
bonds (distance) P-C4' energy: -20.079
flat angles C4'-P-C4' energy: -20.659
flat angles P-C4'-P energy: -9.640
tors. eta vs tors. theta energy: -25.265
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 437
Temperature: 0.964286
Total energy: -348.704707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.704707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.711267 (E_RNA)
where:
Base-Base interactions energy: -241.754
where: short stacking energy: -96.787
Base-Backbone interact. energy: 2.683
local terms energy: -109.640171
where:
bonds (distance) C4'-P energy: -20.184
bonds (distance) P-C4' energy: -22.556
flat angles C4'-P-C4' energy: -23.684
flat angles P-C4'-P energy: -15.270
tors. eta vs tors. theta energy: -27.946
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: 2
=====================================
Write number: 437
Temperature: 1.028571
Total energy: -333.777391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.777391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.777391 (E_RNA)
where:
Base-Base interactions energy: -241.236
where: short stacking energy: -85.597
Base-Backbone interact. energy: -0.606
local terms energy: -91.935180
where:
bonds (distance) C4'-P energy: -20.503
bonds (distance) P-C4' energy: -18.230
flat angles C4'-P-C4' energy: -17.351
flat angles P-C4'-P energy: -10.305
tors. eta vs tors. theta energy: -25.547
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 437
Temperature: 1.092857
Total energy: -329.496790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.496790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.590400 (E_RNA)
where:
Base-Base interactions energy: -243.347
where: short stacking energy: -89.718
Base-Backbone interact. energy: -0.338
local terms energy: -85.905421
where:
bonds (distance) C4'-P energy: -15.397
bonds (distance) P-C4' energy: -17.372
flat angles C4'-P-C4' energy: -18.210
flat angles P-C4'-P energy: -12.682
tors. eta vs tors. theta energy: -22.245
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 437
Temperature: 1.157143
Total energy: -316.374393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.374393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.622413 (E_RNA)
where:
Base-Base interactions energy: -225.587
where: short stacking energy: -92.690
Base-Backbone interact. energy: -0.145
local terms energy: -90.890629
where:
bonds (distance) C4'-P energy: -13.850
bonds (distance) P-C4' energy: -19.927
flat angles C4'-P-C4' energy: -17.265
flat angles P-C4'-P energy: -17.971
tors. eta vs tors. theta energy: -21.878
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 437
Temperature: 1.221429
Total energy: -307.139895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.139895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.408082 (E_RNA)
where:
Base-Base interactions energy: -221.269
where: short stacking energy: -92.482
Base-Backbone interact. energy: -0.348
local terms energy: -85.791547
where:
bonds (distance) C4'-P energy: -17.514
bonds (distance) P-C4' energy: -16.015
flat angles C4'-P-C4' energy: -15.731
flat angles P-C4'-P energy: -12.447
tors. eta vs tors. theta energy: -24.084
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: 7, replica: 5
=====================================
Write number: 437
Temperature: 1.285714
Total energy: -301.801307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.801307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.818790 (E_RNA)
where:
Base-Base interactions energy: -223.272
where: short stacking energy: -85.576
Base-Backbone interact. energy: 0.030
local terms energy: -78.576859
where:
bonds (distance) C4'-P energy: -19.116
bonds (distance) P-C4' energy: -15.561
flat angles C4'-P-C4' energy: -16.028
flat angles P-C4'-P energy: -5.941
tors. eta vs tors. theta energy: -21.931
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -280.871213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.871213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.029619 (E_RNA)
where:
Base-Base interactions energy: -205.534
where: short stacking energy: -78.038
Base-Backbone interact. energy: -1.124
local terms energy: -74.372226
where:
bonds (distance) C4'-P energy: -15.295
bonds (distance) P-C4' energy: -14.902
flat angles C4'-P-C4' energy: -16.834
flat angles P-C4'-P energy: -8.210
tors. eta vs tors. theta energy: -19.132
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: 1, replica: 1
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -350.909065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.909065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.981759 (E_RNA)
where:
Base-Base interactions energy: -249.553
where: short stacking energy: -101.014
Base-Backbone interact. energy: 0.061
local terms energy: -101.489354
where:
bonds (distance) C4'-P energy: -19.508
bonds (distance) P-C4' energy: -19.422
flat angles C4'-P-C4' energy: -22.678
flat angles P-C4'-P energy: -15.698
tors. eta vs tors. theta energy: -24.184
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 438
Temperature: 0.964286
Total energy: -349.968046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.968046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.032366 (E_RNA)
where:
Base-Base interactions energy: -243.611
where: short stacking energy: -101.027
Base-Backbone interact. energy: 0.290
local terms energy: -106.711037
where:
bonds (distance) C4'-P energy: -21.931
bonds (distance) P-C4' energy: -19.369
flat angles C4'-P-C4' energy: -22.818
flat angles P-C4'-P energy: -15.092
tors. eta vs tors. theta energy: -27.502
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: 438
Temperature: 1.028571
Total energy: -331.682021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.682021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.172332 (E_RNA)
where:
Base-Base interactions energy: -231.034
where: short stacking energy: -102.128
Base-Backbone interact. energy: 0.934
local terms energy: -102.072795
where:
bonds (distance) C4'-P energy: -19.997
bonds (distance) P-C4' energy: -21.379
flat angles C4'-P-C4' energy: -19.952
flat angles P-C4'-P energy: -17.176
tors. eta vs tors. theta energy: -23.570
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: 4, replica: 8
=====================================
Write number: 438
Temperature: 1.092857
Total energy: -329.370396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.370396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.631498 (E_RNA)
where:
Base-Base interactions energy: -232.446
where: short stacking energy: -92.138
Base-Backbone interact. energy: 2.039
local terms energy: -99.224092
where:
bonds (distance) C4'-P energy: -19.667
bonds (distance) P-C4' energy: -20.571
flat angles C4'-P-C4' energy: -19.801
flat angles P-C4'-P energy: -15.889
tors. eta vs tors. theta energy: -23.296
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: 438
Temperature: 1.157143
Total energy: -325.532562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.532562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.897912 (E_RNA)
where:
Base-Base interactions energy: -229.678
where: short stacking energy: -87.021
Base-Backbone interact. energy: -0.334
local terms energy: -95.886311
where:
bonds (distance) C4'-P energy: -11.838
bonds (distance) P-C4' energy: -20.797
flat angles C4'-P-C4' energy: -23.398
flat angles P-C4'-P energy: -16.374
tors. eta vs tors. theta energy: -23.480
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: 6, replica: 4
=====================================
Write number: 438
Temperature: 1.221429
Total energy: -300.172556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.172556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.404321 (E_RNA)
where:
Base-Base interactions energy: -217.302
where: short stacking energy: -84.847
Base-Backbone interact. energy: -0.969
local terms energy: -82.133229
where:
bonds (distance) C4'-P energy: -15.405
bonds (distance) P-C4' energy: -12.346
flat angles C4'-P-C4' energy: -18.887
flat angles P-C4'-P energy: -13.454
tors. eta vs tors. theta energy: -22.042
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 438
Temperature: 1.285714
Total energy: -298.749576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.749576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.904007 (E_RNA)
where:
Base-Base interactions energy: -213.517
where: short stacking energy: -80.853
Base-Backbone interact. energy: -0.435
local terms energy: -84.952539
where:
bonds (distance) C4'-P energy: -16.014
bonds (distance) P-C4' energy: -15.141
flat angles C4'-P-C4' energy: -17.880
flat angles P-C4'-P energy: -13.817
tors. eta vs tors. theta energy: -22.101
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: 438
Temperature: 1.350000
Total energy: -280.008520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.008520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.173683 (E_RNA)
where:
Base-Base interactions energy: -205.483
where: short stacking energy: -78.406
Base-Backbone interact. energy: -0.719
local terms energy: -73.971096
where:
bonds (distance) C4'-P energy: -16.366
bonds (distance) P-C4' energy: -15.607
flat angles C4'-P-C4' energy: -17.949
flat angles P-C4'-P energy: -8.258
tors. eta vs tors. theta energy: -15.791
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: 1, replica: 1
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -352.424235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.424235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.657152 (E_RNA)
where:
Base-Base interactions energy: -253.590
where: short stacking energy: -103.665
Base-Backbone interact. energy: -0.202
local terms energy: -98.866044
where:
bonds (distance) C4'-P energy: -16.027
bonds (distance) P-C4' energy: -20.850
flat angles C4'-P-C4' energy: -19.405
flat angles P-C4'-P energy: -15.103
tors. eta vs tors. theta energy: -27.481
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 439
Temperature: 0.964286
Total energy: -351.891301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.891301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.899429 (E_RNA)
where:
Base-Base interactions energy: -249.913
where: short stacking energy: -101.228
Base-Backbone interact. energy: 1.572
local terms energy: -103.558403
where:
bonds (distance) C4'-P energy: -20.275
bonds (distance) P-C4' energy: -19.956
flat angles C4'-P-C4' energy: -20.770
flat angles P-C4'-P energy: -18.356
tors. eta vs tors. theta energy: -24.202
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: 439
Temperature: 1.028571
Total energy: -330.315843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.315843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.416362 (E_RNA)
where:
Base-Base interactions energy: -246.034
where: short stacking energy: -93.190
Base-Backbone interact. energy: 1.892
local terms energy: -86.273486
where:
bonds (distance) C4'-P energy: -18.342
bonds (distance) P-C4' energy: -12.730
flat angles C4'-P-C4' energy: -22.646
flat angles P-C4'-P energy: -13.762
tors. eta vs tors. theta energy: -18.794
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: 439
Temperature: 1.092857
Total energy: -300.050846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.050846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.524302 (E_RNA)
where:
Base-Base interactions energy: -215.708
where: short stacking energy: -92.699
Base-Backbone interact. energy: -0.141
local terms energy: -84.675392
where:
bonds (distance) C4'-P energy: -14.601
bonds (distance) P-C4' energy: -15.219
flat angles C4'-P-C4' energy: -20.699
flat angles P-C4'-P energy: -10.074
tors. eta vs tors. theta energy: -24.082
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 439
Temperature: 1.157143
Total energy: -317.399968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.399968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.523860 (E_RNA)
where:
Base-Base interactions energy: -228.446
where: short stacking energy: -83.813
Base-Backbone interact. energy: -1.114
local terms energy: -87.962940
where:
bonds (distance) C4'-P energy: -16.053
bonds (distance) P-C4' energy: -20.340
flat angles C4'-P-C4' energy: -18.538
flat angles P-C4'-P energy: -12.809
tors. eta vs tors. theta energy: -20.223
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: 5
=====================================
Write number: 439
Temperature: 1.221429
Total energy: -305.159846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.159846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.259283 (E_RNA)
where:
Base-Base interactions energy: -225.627
where: short stacking energy: -85.227
Base-Backbone interact. energy: -0.629
local terms energy: -79.003459
where:
bonds (distance) C4'-P energy: -11.312
bonds (distance) P-C4' energy: -14.343
flat angles C4'-P-C4' energy: -19.365
flat angles P-C4'-P energy: -11.602
tors. eta vs tors. theta energy: -22.382
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: 439
Temperature: 1.285714
Total energy: -302.732219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.732219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.829872 (E_RNA)
where:
Base-Base interactions energy: -221.529
where: short stacking energy: -89.009
Base-Backbone interact. energy: -1.106
local terms energy: -80.194818
where:
bonds (distance) C4'-P energy: -16.197
bonds (distance) P-C4' energy: -12.127
flat angles C4'-P-C4' energy: -14.718
flat angles P-C4'-P energy: -16.354
tors. eta vs tors. theta energy: -20.798
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: 8, replica: 7
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -268.042836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.042836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.350863 (E_RNA)
where:
Base-Base interactions energy: -189.041
where: short stacking energy: -71.702
Base-Backbone interact. energy: -0.092
local terms energy: -79.217613
where:
bonds (distance) C4'-P energy: -19.835
bonds (distance) P-C4' energy: -16.872
flat angles C4'-P-C4' energy: -18.784
flat angles P-C4'-P energy: -11.913
tors. eta vs tors. theta energy: -11.813
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: 1, replica: 1
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -352.733238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.733238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.950229 (E_RNA)
where:
Base-Base interactions energy: -245.651
where: short stacking energy: -94.441
Base-Backbone interact. energy: -0.008
local terms energy: -107.291137
where:
bonds (distance) C4'-P energy: -17.277
bonds (distance) P-C4' energy: -22.341
flat angles C4'-P-C4' energy: -24.042
flat angles P-C4'-P energy: -20.551
tors. eta vs tors. theta energy: -23.080
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 440
Temperature: 0.964286
Total energy: -348.680351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.680351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.735690 (E_RNA)
where:
Base-Base interactions energy: -252.106
where: short stacking energy: -96.444
Base-Backbone interact. energy: -0.341
local terms energy: -96.288590
where:
bonds (distance) C4'-P energy: -20.116
bonds (distance) P-C4' energy: -17.223
flat angles C4'-P-C4' energy: -20.823
flat angles P-C4'-P energy: -13.587
tors. eta vs tors. theta energy: -24.539
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: 440
Temperature: 1.028571
Total energy: -331.394812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.394812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.821689 (E_RNA)
where:
Base-Base interactions energy: -238.934
where: short stacking energy: -99.360
Base-Backbone interact. energy: -1.362
local terms energy: -91.525501
where:
bonds (distance) C4'-P energy: -16.472
bonds (distance) P-C4' energy: -18.728
flat angles C4'-P-C4' energy: -17.405
flat angles P-C4'-P energy: -12.401
tors. eta vs tors. theta energy: -26.519
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 440
Temperature: 1.092857
Total energy: -320.858864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.858864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.047447 (E_RNA)
where:
Base-Base interactions energy: -229.485
where: short stacking energy: -93.106
Base-Backbone interact. energy: 1.018
local terms energy: -92.580686
where:
bonds (distance) C4'-P energy: -16.048
bonds (distance) P-C4' energy: -20.912
flat angles C4'-P-C4' energy: -21.862
flat angles P-C4'-P energy: -9.757
tors. eta vs tors. theta energy: -24.002
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 440
Temperature: 1.157143
Total energy: -332.920287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.920287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.051172 (E_RNA)
where:
Base-Base interactions energy: -243.768
where: short stacking energy: -89.531
Base-Backbone interact. energy: -0.091
local terms energy: -89.192001
where:
bonds (distance) C4'-P energy: -10.513
bonds (distance) P-C4' energy: -18.937
flat angles C4'-P-C4' energy: -18.326
flat angles P-C4'-P energy: -16.279
tors. eta vs tors. theta energy: -25.137
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 440
Temperature: 1.221429
Total energy: -306.594030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.594030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.633766 (E_RNA)
where:
Base-Base interactions energy: -226.440
where: short stacking energy: -91.467
Base-Backbone interact. energy: -0.352
local terms energy: -79.841705
where:
bonds (distance) C4'-P energy: -15.397
bonds (distance) P-C4' energy: -16.074
flat angles C4'-P-C4' energy: -17.476
flat angles P-C4'-P energy: -10.997
tors. eta vs tors. theta energy: -19.898
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 440
Temperature: 1.285714
Total energy: -289.618302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.618302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.917003 (E_RNA)
where:
Base-Base interactions energy: -200.087
where: short stacking energy: -83.798
Base-Backbone interact. energy: 0.172
local terms energy: -90.002018
where:
bonds (distance) C4'-P energy: -16.015
bonds (distance) P-C4' energy: -16.181
flat angles C4'-P-C4' energy: -19.308
flat angles P-C4'-P energy: -16.102
tors. eta vs tors. theta energy: -22.396
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -272.237614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.237614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.465849 (E_RNA)
where:
Base-Base interactions energy: -192.583
where: short stacking energy: -72.693
Base-Backbone interact. energy: -0.246
local terms energy: -79.637236
where:
bonds (distance) C4'-P energy: -18.814
bonds (distance) P-C4' energy: -15.193
flat angles C4'-P-C4' energy: -18.669
flat angles P-C4'-P energy: -11.502
tors. eta vs tors. theta energy: -15.459
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: 1
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -357.444330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.444330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.444330 (E_RNA)
where:
Base-Base interactions energy: -261.161
where: short stacking energy: -99.729
Base-Backbone interact. energy: -0.847
local terms energy: -95.435815
where:
bonds (distance) C4'-P energy: -16.159
bonds (distance) P-C4' energy: -19.262
flat angles C4'-P-C4' energy: -22.498
flat angles P-C4'-P energy: -13.740
tors. eta vs tors. theta energy: -23.777
Dist. restrs. and SS energy: 0.000 (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: 441
Temperature: 0.964286
Total energy: -354.563267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.563267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.614764 (E_RNA)
where:
Base-Base interactions energy: -253.004
where: short stacking energy: -97.797
Base-Backbone interact. energy: 0.148
local terms energy: -101.759179
where:
bonds (distance) C4'-P energy: -18.959
bonds (distance) P-C4' energy: -20.639
flat angles C4'-P-C4' energy: -22.626
flat angles P-C4'-P energy: -10.914
tors. eta vs tors. theta energy: -28.620
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: 441
Temperature: 1.028571
Total energy: -337.401508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.401508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.559606 (E_RNA)
where:
Base-Base interactions energy: -240.986
where: short stacking energy: -104.020
Base-Backbone interact. energy: -0.353
local terms energy: -96.220447
where:
bonds (distance) C4'-P energy: -18.754
bonds (distance) P-C4' energy: -22.817
flat angles C4'-P-C4' energy: -17.159
flat angles P-C4'-P energy: -11.974
tors. eta vs tors. theta energy: -25.516
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 441
Temperature: 1.092857
Total energy: -324.711702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.711702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.795042 (E_RNA)
where:
Base-Base interactions energy: -228.011
where: short stacking energy: -91.493
Base-Backbone interact. energy: -0.817
local terms energy: -95.967044
where:
bonds (distance) C4'-P energy: -18.871
bonds (distance) P-C4' energy: -19.968
flat angles C4'-P-C4' energy: -19.013
flat angles P-C4'-P energy: -10.919
tors. eta vs tors. theta energy: -27.195
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 441
Temperature: 1.157143
Total energy: -316.001129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.001129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.260521 (E_RNA)
where:
Base-Base interactions energy: -226.943
where: short stacking energy: -96.187
Base-Backbone interact. energy: -0.422
local terms energy: -88.895012
where:
bonds (distance) C4'-P energy: -17.517
bonds (distance) P-C4' energy: -18.484
flat angles C4'-P-C4' energy: -17.392
flat angles P-C4'-P energy: -11.524
tors. eta vs tors. theta energy: -23.978
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 441
Temperature: 1.221429
Total energy: -298.227763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.227763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.277959 (E_RNA)
where:
Base-Base interactions energy: -215.842
where: short stacking energy: -90.076
Base-Backbone interact. energy: 1.447
local terms energy: -83.882915
where:
bonds (distance) C4'-P energy: -11.001
bonds (distance) P-C4' energy: -19.433
flat angles C4'-P-C4' energy: -17.117
flat angles P-C4'-P energy: -13.822
tors. eta vs tors. theta energy: -22.511
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: 5
=====================================
Write number: 441
Temperature: 1.285714
Total energy: -296.417120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.417120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.444256 (E_RNA)
where:
Base-Base interactions energy: -208.070
where: short stacking energy: -81.731
Base-Backbone interact. energy: -0.948
local terms energy: -87.426735
where:
bonds (distance) C4'-P energy: -15.633
bonds (distance) P-C4' energy: -16.480
flat angles C4'-P-C4' energy: -21.212
flat angles P-C4'-P energy: -11.419
tors. eta vs tors. theta energy: -22.683
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -285.341451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.341451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.495778 (E_RNA)
where:
Base-Base interactions energy: -205.770
where: short stacking energy: -73.857
Base-Backbone interact. energy: -0.351
local terms energy: -79.374049
where:
bonds (distance) C4'-P energy: -17.571
bonds (distance) P-C4' energy: -12.987
flat angles C4'-P-C4' energy: -20.668
flat angles P-C4'-P energy: -9.270
tors. eta vs tors. theta energy: -18.878
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -358.992270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.992270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.995792 (E_RNA)
where:
Base-Base interactions energy: -262.881
where: short stacking energy: -101.919
Base-Backbone interact. energy: -0.382
local terms energy: -95.733204
where:
bonds (distance) C4'-P energy: -18.852
bonds (distance) P-C4' energy: -13.624
flat angles C4'-P-C4' energy: -22.573
flat angles P-C4'-P energy: -14.175
tors. eta vs tors. theta energy: -26.509
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: 442
Temperature: 0.964286
Total energy: -344.826811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.826811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.196358 (E_RNA)
where:
Base-Base interactions energy: -244.238
where: short stacking energy: -92.878
Base-Backbone interact. energy: 5.008
local terms energy: -105.966719
where:
bonds (distance) C4'-P energy: -18.442
bonds (distance) P-C4' energy: -24.223
flat angles C4'-P-C4' energy: -22.532
flat angles P-C4'-P energy: -16.906
tors. eta vs tors. theta energy: -23.864
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: 3, replica: 6
=====================================
Write number: 442
Temperature: 1.028571
Total energy: -333.159837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.159837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.807502 (E_RNA)
where:
Base-Base interactions energy: -237.162
where: short stacking energy: -93.885
Base-Backbone interact. energy: -0.803
local terms energy: -95.842667
where:
bonds (distance) C4'-P energy: -18.807
bonds (distance) P-C4' energy: -22.358
flat angles C4'-P-C4' energy: -19.001
flat angles P-C4'-P energy: -10.738
tors. eta vs tors. theta energy: -24.939
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 442
Temperature: 1.092857
Total energy: -321.166464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.166464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.193364 (E_RNA)
where:
Base-Base interactions energy: -237.393
where: short stacking energy: -89.387
Base-Backbone interact. energy: -0.515
local terms energy: -83.285401
where:
bonds (distance) C4'-P energy: -15.731
bonds (distance) P-C4' energy: -11.841
flat angles C4'-P-C4' energy: -21.838
flat angles P-C4'-P energy: -12.318
tors. eta vs tors. theta energy: -21.558
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: 442
Temperature: 1.157143
Total energy: -301.637372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.637372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.652804 (E_RNA)
where:
Base-Base interactions energy: -215.959
where: short stacking energy: -81.828
Base-Backbone interact. energy: -0.522
local terms energy: -85.171142
where:
bonds (distance) C4'-P energy: -16.771
bonds (distance) P-C4' energy: -18.029
flat angles C4'-P-C4' energy: -18.407
flat angles P-C4'-P energy: -9.781
tors. eta vs tors. theta energy: -22.184
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: 8
=====================================
Write number: 442
Temperature: 1.221429
Total energy: -309.410264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.410264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.418528 (E_RNA)
where:
Base-Base interactions energy: -224.565
where: short stacking energy: -87.362
Base-Backbone interact. energy: -0.964
local terms energy: -83.889570
where:
bonds (distance) C4'-P energy: -17.092
bonds (distance) P-C4' energy: -14.228
flat angles C4'-P-C4' energy: -19.462
flat angles P-C4'-P energy: -10.865
tors. eta vs tors. theta energy: -22.243
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: 7, replica: 7
=====================================
Write number: 442
Temperature: 1.285714
Total energy: -287.830727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.830727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.018508 (E_RNA)
where:
Base-Base interactions energy: -208.936
where: short stacking energy: -76.970
Base-Backbone interact. energy: -1.015
local terms energy: -78.067080
where:
bonds (distance) C4'-P energy: -14.921
bonds (distance) P-C4' energy: -17.524
flat angles C4'-P-C4' energy: -16.763
flat angles P-C4'-P energy: -10.831
tors. eta vs tors. theta energy: -18.029
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: 5
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -280.876315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.876315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.240310 (E_RNA)
where:
Base-Base interactions energy: -193.073
where: short stacking energy: -73.040
Base-Backbone interact. energy: -1.389
local terms energy: -86.778454
where:
bonds (distance) C4'-P energy: -16.618
bonds (distance) P-C4' energy: -17.735
flat angles C4'-P-C4' energy: -19.082
flat angles P-C4'-P energy: -17.286
tors. eta vs tors. theta energy: -16.057
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -355.235489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.235489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.303218 (E_RNA)
where:
Base-Base interactions energy: -256.144
where: short stacking energy: -102.923
Base-Backbone interact. energy: 1.019
local terms energy: -100.177669
where:
bonds (distance) C4'-P energy: -17.798
bonds (distance) P-C4' energy: -21.479
flat angles C4'-P-C4' energy: -19.853
flat angles P-C4'-P energy: -14.603
tors. eta vs tors. theta energy: -26.444
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 443
Temperature: 0.964286
Total energy: -345.624670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.624670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.634031 (E_RNA)
where:
Base-Base interactions energy: -251.365
where: short stacking energy: -102.416
Base-Backbone interact. energy: 0.355
local terms energy: -94.623973
where:
bonds (distance) C4'-P energy: -17.328
bonds (distance) P-C4' energy: -16.735
flat angles C4'-P-C4' energy: -20.880
flat angles P-C4'-P energy: -14.213
tors. eta vs tors. theta energy: -25.468
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: 6
=====================================
Write number: 443
Temperature: 1.028571
Total energy: -324.525460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.525460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.568018 (E_RNA)
where:
Base-Base interactions energy: -233.332
where: short stacking energy: -83.580
Base-Backbone interact. energy: 3.066
local terms energy: -94.301919
where:
bonds (distance) C4'-P energy: -19.815
bonds (distance) P-C4' energy: -18.284
flat angles C4'-P-C4' energy: -24.463
flat angles P-C4'-P energy: -13.986
tors. eta vs tors. theta energy: -17.752
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: 2
=====================================
Write number: 443
Temperature: 1.092857
Total energy: -319.134040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.134040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.369670 (E_RNA)
where:
Base-Base interactions energy: -226.935
where: short stacking energy: -90.059
Base-Backbone interact. energy: -0.540
local terms energy: -91.895505
where:
bonds (distance) C4'-P energy: -14.400
bonds (distance) P-C4' energy: -22.635
flat angles C4'-P-C4' energy: -20.005
flat angles P-C4'-P energy: -9.561
tors. eta vs tors. theta energy: -25.295
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 443
Temperature: 1.157143
Total energy: -309.778894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.778894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.804449 (E_RNA)
where:
Base-Base interactions energy: -220.962
where: short stacking energy: -82.380
Base-Backbone interact. energy: -0.327
local terms energy: -88.515127
where:
bonds (distance) C4'-P energy: -16.408
bonds (distance) P-C4' energy: -18.203
flat angles C4'-P-C4' energy: -21.172
flat angles P-C4'-P energy: -12.180
tors. eta vs tors. theta energy: -20.553
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 443
Temperature: 1.221429
Total energy: -300.782977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.782977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.873573 (E_RNA)
where:
Base-Base interactions energy: -218.450
where: short stacking energy: -81.413
Base-Backbone interact. energy: -1.486
local terms energy: -80.938022
where:
bonds (distance) C4'-P energy: -17.064
bonds (distance) P-C4' energy: -11.498
flat angles C4'-P-C4' energy: -18.703
flat angles P-C4'-P energy: -14.483
tors. eta vs tors. theta energy: -19.189
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: 8
=====================================
Write number: 443
Temperature: 1.285714
Total energy: -287.345757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.345757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.431970 (E_RNA)
where:
Base-Base interactions energy: -203.405
where: short stacking energy: -82.948
Base-Backbone interact. energy: -0.546
local terms energy: -83.480903
where:
bonds (distance) C4'-P energy: -18.064
bonds (distance) P-C4' energy: -14.906
flat angles C4'-P-C4' energy: -19.220
flat angles P-C4'-P energy: -13.137
tors. eta vs tors. theta energy: -18.154
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -279.481645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.481645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.661365 (E_RNA)
where:
Base-Base interactions energy: -195.367
where: short stacking energy: -73.849
Base-Backbone interact. energy: -1.176
local terms energy: -83.117640
where:
bonds (distance) C4'-P energy: -16.329
bonds (distance) P-C4' energy: -20.157
flat angles C4'-P-C4' energy: -15.361
flat angles P-C4'-P energy: -10.603
tors. eta vs tors. theta energy: -20.669
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: 1
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -356.100380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.100380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.201974 (E_RNA)
where:
Base-Base interactions energy: -255.936
where: short stacking energy: -101.841
Base-Backbone interact. energy: 0.359
local terms energy: -100.624832
where:
bonds (distance) C4'-P energy: -15.175
bonds (distance) P-C4' energy: -22.113
flat angles C4'-P-C4' energy: -22.844
flat angles P-C4'-P energy: -14.450
tors. eta vs tors. theta energy: -26.043
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 444
Temperature: 0.964286
Total energy: -340.487493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.487493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.539932 (E_RNA)
where:
Base-Base interactions energy: -248.278
where: short stacking energy: -94.697
Base-Backbone interact. energy: 0.729
local terms energy: -92.991153
where:
bonds (distance) C4'-P energy: -11.495
bonds (distance) P-C4' energy: -17.238
flat angles C4'-P-C4' energy: -22.612
flat angles P-C4'-P energy: -13.605
tors. eta vs tors. theta energy: -28.042
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: 444
Temperature: 1.028571
Total energy: -328.838119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.838119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.349153 (E_RNA)
where:
Base-Base interactions energy: -233.750
where: short stacking energy: -92.508
Base-Backbone interact. energy: 1.537
local terms energy: -97.135366
where:
bonds (distance) C4'-P energy: -17.856
bonds (distance) P-C4' energy: -22.486
flat angles C4'-P-C4' energy: -19.103
flat angles P-C4'-P energy: -15.362
tors. eta vs tors. theta energy: -22.329
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: 4, replica: 6
=====================================
Write number: 444
Temperature: 1.092857
Total energy: -319.738691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.738691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.770168 (E_RNA)
where:
Base-Base interactions energy: -229.805
where: short stacking energy: -79.965
Base-Backbone interact. energy: -0.809
local terms energy: -89.155235
where:
bonds (distance) C4'-P energy: -17.774
bonds (distance) P-C4' energy: -21.709
flat angles C4'-P-C4' energy: -17.996
flat angles P-C4'-P energy: -13.119
tors. eta vs tors. theta energy: -18.557
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 444
Temperature: 1.157143
Total energy: -304.791949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.791949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.984205 (E_RNA)
where:
Base-Base interactions energy: -217.716
where: short stacking energy: -82.565
Base-Backbone interact. energy: -0.417
local terms energy: -86.851639
where:
bonds (distance) C4'-P energy: -16.502
bonds (distance) P-C4' energy: -15.723
flat angles C4'-P-C4' energy: -17.550
flat angles P-C4'-P energy: -13.771
tors. eta vs tors. theta energy: -23.305
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: 4
=====================================
Write number: 444
Temperature: 1.221429
Total energy: -302.458140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.458140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.605080 (E_RNA)
where:
Base-Base interactions energy: -211.151
where: short stacking energy: -88.931
Base-Backbone interact. energy: -0.814
local terms energy: -90.639991
where:
bonds (distance) C4'-P energy: -14.454
bonds (distance) P-C4' energy: -16.961
flat angles C4'-P-C4' energy: -22.579
flat angles P-C4'-P energy: -14.314
tors. eta vs tors. theta energy: -22.332
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: 8
=====================================
Write number: 444
Temperature: 1.285714
Total energy: -297.075679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.075679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.246800 (E_RNA)
where:
Base-Base interactions energy: -216.452
where: short stacking energy: -83.909
Base-Backbone interact. energy: -0.648
local terms energy: -80.146905
where:
bonds (distance) C4'-P energy: -15.983
bonds (distance) P-C4' energy: -11.412
flat angles C4'-P-C4' energy: -17.737
flat angles P-C4'-P energy: -15.191
tors. eta vs tors. theta energy: -19.824
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: 5
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -284.771106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.771106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.110245 (E_RNA)
where:
Base-Base interactions energy: -213.856
where: short stacking energy: -85.879
Base-Backbone interact. energy: -0.356
local terms energy: -70.898210
where:
bonds (distance) C4'-P energy: -11.707
bonds (distance) P-C4' energy: -13.551
flat angles C4'-P-C4' energy: -15.361
flat angles P-C4'-P energy: -8.786
tors. eta vs tors. theta energy: -21.494
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -345.312747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.312747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.503626 (E_RNA)
where:
Base-Base interactions energy: -250.879
where: short stacking energy: -96.042
Base-Backbone interact. energy: 1.208
local terms energy: -95.833163
where:
bonds (distance) C4'-P energy: -19.310
bonds (distance) P-C4' energy: -19.343
flat angles C4'-P-C4' energy: -20.515
flat angles P-C4'-P energy: -14.961
tors. eta vs tors. theta energy: -21.705
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: 445
Temperature: 0.964286
Total energy: -341.218932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.218932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.268418 (E_RNA)
where:
Base-Base interactions energy: -253.097
where: short stacking energy: -91.664
Base-Backbone interact. energy: 0.109
local terms energy: -88.279868
where:
bonds (distance) C4'-P energy: -19.298
bonds (distance) P-C4' energy: -10.332
flat angles C4'-P-C4' energy: -22.395
flat angles P-C4'-P energy: -10.017
tors. eta vs tors. theta energy: -26.239
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 445
Temperature: 1.028571
Total energy: -323.307593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.307593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.365807 (E_RNA)
where:
Base-Base interactions energy: -235.999
where: short stacking energy: -90.760
Base-Backbone interact. energy: -0.292
local terms energy: -87.074530
where:
bonds (distance) C4'-P energy: -17.572
bonds (distance) P-C4' energy: -16.954
flat angles C4'-P-C4' energy: -17.644
flat angles P-C4'-P energy: -13.645
tors. eta vs tors. theta energy: -21.259
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: 7
=====================================
Write number: 445
Temperature: 1.092857
Total energy: -312.041576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.041576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.132016 (E_RNA)
where:
Base-Base interactions energy: -220.792
where: short stacking energy: -80.669
Base-Backbone interact. energy: -0.662
local terms energy: -90.677395
where:
bonds (distance) C4'-P energy: -20.582
bonds (distance) P-C4' energy: -18.164
flat angles C4'-P-C4' energy: -18.167
flat angles P-C4'-P energy: -11.462
tors. eta vs tors. theta energy: -22.303
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 445
Temperature: 1.157143
Total energy: -302.481280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.481280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.528953 (E_RNA)
where:
Base-Base interactions energy: -213.299
where: short stacking energy: -74.612
Base-Backbone interact. energy: 0.169
local terms energy: -89.399039
where:
bonds (distance) C4'-P energy: -17.581
bonds (distance) P-C4' energy: -18.693
flat angles C4'-P-C4' energy: -21.000
flat angles P-C4'-P energy: -12.759
tors. eta vs tors. theta energy: -19.367
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: 8
=====================================
Write number: 445
Temperature: 1.221429
Total energy: -306.605324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.605324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.671689 (E_RNA)
where:
Base-Base interactions energy: -233.777
where: short stacking energy: -84.206
Base-Backbone interact. energy: 1.801
local terms energy: -74.696461
where:
bonds (distance) C4'-P energy: -13.965
bonds (distance) P-C4' energy: -8.153
flat angles C4'-P-C4' energy: -20.481
flat angles P-C4'-P energy: -15.134
tors. eta vs tors. theta energy: -16.964
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: 445
Temperature: 1.285714
Total energy: -285.019048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.019048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.287244 (E_RNA)
where:
Base-Base interactions energy: -203.448
where: short stacking energy: -70.671
Base-Backbone interact. energy: -0.145
local terms energy: -81.694222
where:
bonds (distance) C4'-P energy: -18.209
bonds (distance) P-C4' energy: -18.820
flat angles C4'-P-C4' energy: -15.195
flat angles P-C4'-P energy: -7.591
tors. eta vs tors. theta energy: -21.878
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: 5
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -278.102576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.102576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.118249 (E_RNA)
where:
Base-Base interactions energy: -207.364
where: short stacking energy: -75.301
Base-Backbone interact. energy: -1.058
local terms energy: -69.696328
where:
bonds (distance) C4'-P energy: -11.242
bonds (distance) P-C4' energy: -16.607
flat angles C4'-P-C4' energy: -15.522
flat angles P-C4'-P energy: -10.617
tors. eta vs tors. theta energy: -15.708
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -362.206129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.206129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.257576 (E_RNA)
where:
Base-Base interactions energy: -254.741
where: short stacking energy: -102.934
Base-Backbone interact. energy: -1.731
local terms energy: -105.785683
where:
bonds (distance) C4'-P energy: -20.154
bonds (distance) P-C4' energy: -21.390
flat angles C4'-P-C4' energy: -22.560
flat angles P-C4'-P energy: -14.963
tors. eta vs tors. theta energy: -26.718
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 446
Temperature: 0.964286
Total energy: -351.540346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.540346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.546621 (E_RNA)
where:
Base-Base interactions energy: -257.554
where: short stacking energy: -104.072
Base-Backbone interact. energy: -0.525
local terms energy: -93.467112
where:
bonds (distance) C4'-P energy: -15.947
bonds (distance) P-C4' energy: -15.550
flat angles C4'-P-C4' energy: -20.195
flat angles P-C4'-P energy: -16.638
tors. eta vs tors. theta energy: -25.137
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 446
Temperature: 1.028571
Total energy: -326.166767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.166767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.171800 (E_RNA)
where:
Base-Base interactions energy: -225.563
where: short stacking energy: -92.997
Base-Backbone interact. energy: 0.839
local terms energy: -101.448008
where:
bonds (distance) C4'-P energy: -19.347
bonds (distance) P-C4' energy: -21.852
flat angles C4'-P-C4' energy: -20.458
flat angles P-C4'-P energy: -16.742
tors. eta vs tors. theta energy: -23.049
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: 2
=====================================
Write number: 446
Temperature: 1.092857
Total energy: -331.886046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.886046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.976943 (E_RNA)
where:
Base-Base interactions energy: -228.653
where: short stacking energy: -93.483
Base-Backbone interact. energy: -0.731
local terms energy: -102.593392
where:
bonds (distance) C4'-P energy: -21.264
bonds (distance) P-C4' energy: -20.127
flat angles C4'-P-C4' energy: -21.714
flat angles P-C4'-P energy: -13.155
tors. eta vs tors. theta energy: -26.334
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: 446
Temperature: 1.157143
Total energy: -334.057268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.057268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.177864 (E_RNA)
where:
Base-Base interactions energy: -235.503
where: short stacking energy: -89.530
Base-Backbone interact. energy: 0.644
local terms energy: -99.318180
where:
bonds (distance) C4'-P energy: -16.512
bonds (distance) P-C4' energy: -24.695
flat angles C4'-P-C4' energy: -19.315
flat angles P-C4'-P energy: -14.013
tors. eta vs tors. theta energy: -24.783
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 446
Temperature: 1.221429
Total energy: -303.735738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.735738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.278801 (E_RNA)
where:
Base-Base interactions energy: -225.014
where: short stacking energy: -97.591
Base-Backbone interact. energy: 0.361
local terms energy: -79.625550
where:
bonds (distance) C4'-P energy: -11.750
bonds (distance) P-C4' energy: -11.173
flat angles C4'-P-C4' energy: -20.333
flat angles P-C4'-P energy: -14.201
tors. eta vs tors. theta energy: -22.168
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 446
Temperature: 1.285714
Total energy: -281.660276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.660276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.855776 (E_RNA)
where:
Base-Base interactions energy: -206.197
where: short stacking energy: -78.784
Base-Backbone interact. energy: -0.038
local terms energy: -75.620914
where:
bonds (distance) C4'-P energy: -15.581
bonds (distance) P-C4' energy: -18.430
flat angles C4'-P-C4' energy: -14.075
flat angles P-C4'-P energy: -12.438
tors. eta vs tors. theta energy: -15.097
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: 5
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -265.561078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.561078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.740990 (E_RNA)
where:
Base-Base interactions energy: -194.343
where: short stacking energy: -62.306
Base-Backbone interact. energy: -0.577
local terms energy: -70.820626
where:
bonds (distance) C4'-P energy: -12.955
bonds (distance) P-C4' energy: -19.698
flat angles C4'-P-C4' energy: -15.735
flat angles P-C4'-P energy: -12.678
tors. eta vs tors. theta energy: -9.754
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: 3
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -359.838911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.838911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.945879 (E_RNA)
where:
Base-Base interactions energy: -257.152
where: short stacking energy: -110.613
Base-Backbone interact. energy: -0.493
local terms energy: -102.300999
where:
bonds (distance) C4'-P energy: -17.823
bonds (distance) P-C4' energy: -20.350
flat angles C4'-P-C4' energy: -22.678
flat angles P-C4'-P energy: -16.166
tors. eta vs tors. theta energy: -25.284
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 447
Temperature: 0.964286
Total energy: -347.310171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.310171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.340355 (E_RNA)
where:
Base-Base interactions energy: -251.728
where: short stacking energy: -98.622
Base-Backbone interact. energy: -0.330
local terms energy: -95.282510
where:
bonds (distance) C4'-P energy: -20.440
bonds (distance) P-C4' energy: -18.867
flat angles C4'-P-C4' energy: -17.042
flat angles P-C4'-P energy: -13.389
tors. eta vs tors. theta energy: -25.544
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 447
Temperature: 1.028571
Total energy: -330.898627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.898627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.973566 (E_RNA)
where:
Base-Base interactions energy: -234.341
where: short stacking energy: -93.761
Base-Backbone interact. energy: -0.681
local terms energy: -95.951985
where:
bonds (distance) C4'-P energy: -20.316
bonds (distance) P-C4' energy: -17.514
flat angles C4'-P-C4' energy: -22.521
flat angles P-C4'-P energy: -14.345
tors. eta vs tors. theta energy: -21.256
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: 8
=====================================
Write number: 447
Temperature: 1.092857
Total energy: -306.001003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.001003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.265920 (E_RNA)
where:
Base-Base interactions energy: -215.150
where: short stacking energy: -82.609
Base-Backbone interact. energy: -0.359
local terms energy: -90.757023
where:
bonds (distance) C4'-P energy: -18.531
bonds (distance) P-C4' energy: -15.267
flat angles C4'-P-C4' energy: -18.877
flat angles P-C4'-P energy: -17.289
tors. eta vs tors. theta energy: -20.792
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: 5, replica: 2
=====================================
Write number: 447
Temperature: 1.157143
Total energy: -320.674173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.674173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.687417 (E_RNA)
where:
Base-Base interactions energy: -224.318
where: short stacking energy: -84.367
Base-Backbone interact. energy: -0.858
local terms energy: -95.511587
where:
bonds (distance) C4'-P energy: -18.401
bonds (distance) P-C4' energy: -21.986
flat angles C4'-P-C4' energy: -18.676
flat angles P-C4'-P energy: -17.145
tors. eta vs tors. theta energy: -19.304
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: 4
=====================================
Write number: 447
Temperature: 1.221429
Total energy: -291.477433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.477433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.586096 (E_RNA)
where:
Base-Base interactions energy: -207.648
where: short stacking energy: -77.225
Base-Backbone interact. energy: -0.504
local terms energy: -83.434043
where:
bonds (distance) C4'-P energy: -17.612
bonds (distance) P-C4' energy: -18.241
flat angles C4'-P-C4' energy: -18.991
flat angles P-C4'-P energy: -10.911
tors. eta vs tors. theta energy: -17.679
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: 6
=====================================
Write number: 447
Temperature: 1.285714
Total energy: -289.310747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.310747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.413021 (E_RNA)
where:
Base-Base interactions energy: -210.405
where: short stacking energy: -89.060
Base-Backbone interact. energy: -0.314
local terms energy: -78.694328
where:
bonds (distance) C4'-P energy: -15.559
bonds (distance) P-C4' energy: -16.091
flat angles C4'-P-C4' energy: -14.137
flat angles P-C4'-P energy: -11.241
tors. eta vs tors. theta energy: -21.666
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -266.534031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.534031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.613016 (E_RNA)
where:
Base-Base interactions energy: -187.733
where: short stacking energy: -72.105
Base-Backbone interact. energy: -0.623
local terms energy: -78.256752
where:
bonds (distance) C4'-P energy: -18.119
bonds (distance) P-C4' energy: -18.200
flat angles C4'-P-C4' energy: -18.999
flat angles P-C4'-P energy: -8.333
tors. eta vs tors. theta energy: -14.606
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: 1, replica: 1
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -355.869201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.869201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.923333 (E_RNA)
where:
Base-Base interactions energy: -250.845
where: short stacking energy: -101.139
Base-Backbone interact. energy: -0.473
local terms energy: -104.604774
where:
bonds (distance) C4'-P energy: -21.999
bonds (distance) P-C4' energy: -16.373
flat angles C4'-P-C4' energy: -23.316
flat angles P-C4'-P energy: -17.024
tors. eta vs tors. theta energy: -25.893
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 448
Temperature: 0.964286
Total energy: -352.696708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.696708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.721064 (E_RNA)
where:
Base-Base interactions energy: -253.671
where: short stacking energy: -107.746
Base-Backbone interact. energy: 2.184
local terms energy: -101.233286
where:
bonds (distance) C4'-P energy: -16.704
bonds (distance) P-C4' energy: -20.023
flat angles C4'-P-C4' energy: -22.640
flat angles P-C4'-P energy: -16.935
tors. eta vs tors. theta energy: -24.932
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 448
Temperature: 1.028571
Total energy: -337.342448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.342448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.363286 (E_RNA)
where:
Base-Base interactions energy: -245.737
where: short stacking energy: -98.694
Base-Backbone interact. energy: 2.109
local terms energy: -93.735180
where:
bonds (distance) C4'-P energy: -19.493
bonds (distance) P-C4' energy: -18.851
flat angles C4'-P-C4' energy: -20.845
flat angles P-C4'-P energy: -12.992
tors. eta vs tors. theta energy: -21.554
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 448
Temperature: 1.092857
Total energy: -311.847280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.847280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.882034 (E_RNA)
where:
Base-Base interactions energy: -228.002
where: short stacking energy: -80.461
Base-Backbone interact. energy: 0.182
local terms energy: -84.061669
where:
bonds (distance) C4'-P energy: -22.571
bonds (distance) P-C4' energy: -15.328
flat angles C4'-P-C4' energy: -18.967
flat angles P-C4'-P energy: -10.519
tors. eta vs tors. theta energy: -16.676
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: 448
Temperature: 1.157143
Total energy: -298.767885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.767885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.767885 (E_RNA)
where:
Base-Base interactions energy: -216.849
where: short stacking energy: -84.967
Base-Backbone interact. energy: -0.365
local terms energy: -81.553590
where:
bonds (distance) C4'-P energy: -14.780
bonds (distance) P-C4' energy: -15.131
flat angles C4'-P-C4' energy: -17.056
flat angles P-C4'-P energy: -13.687
tors. eta vs tors. theta energy: -20.900
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 448
Temperature: 1.221429
Total energy: -307.901367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.901367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.901367 (E_RNA)
where:
Base-Base interactions energy: -215.794
where: short stacking energy: -90.768
Base-Backbone interact. energy: -0.378
local terms energy: -91.728972
where:
bonds (distance) C4'-P energy: -14.023
bonds (distance) P-C4' energy: -15.328
flat angles C4'-P-C4' energy: -21.300
flat angles P-C4'-P energy: -16.017
tors. eta vs tors. theta energy: -25.061
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 448
Temperature: 1.285714
Total energy: -284.545557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.545557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.695427 (E_RNA)
where:
Base-Base interactions energy: -213.728
where: short stacking energy: -76.714
Base-Backbone interact. energy: -0.541
local terms energy: -70.426793
where:
bonds (distance) C4'-P energy: -14.678
bonds (distance) P-C4' energy: -14.762
flat angles C4'-P-C4' energy: -16.243
flat angles P-C4'-P energy: -10.473
tors. eta vs tors. theta energy: -14.271
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -286.216674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.216674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.288447 (E_RNA)
where:
Base-Base interactions energy: -203.106
where: short stacking energy: -78.121
Base-Backbone interact. energy: -0.141
local terms energy: -83.041522
where:
bonds (distance) C4'-P energy: -14.930
bonds (distance) P-C4' energy: -14.810
flat angles C4'-P-C4' energy: -17.490
flat angles P-C4'-P energy: -10.460
tors. eta vs tors. theta energy: -25.352
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: 1
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -360.722934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.722934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.722934 (E_RNA)
where:
Base-Base interactions energy: -259.812
where: short stacking energy: -107.220
Base-Backbone interact. energy: -0.475
local terms energy: -100.435782
where:
bonds (distance) C4'-P energy: -16.512
bonds (distance) P-C4' energy: -21.905
flat angles C4'-P-C4' energy: -18.355
flat angles P-C4'-P energy: -18.372
tors. eta vs tors. theta energy: -25.291
Dist. restrs. and SS energy: 0.000 (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: -345.033554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.033554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.119090 (E_RNA)
where:
Base-Base interactions energy: -247.332
where: short stacking energy: -94.073
Base-Backbone interact. energy: 1.895
local terms energy: -99.682120
where:
bonds (distance) C4'-P energy: -18.834
bonds (distance) P-C4' energy: -19.720
flat angles C4'-P-C4' energy: -19.494
flat angles P-C4'-P energy: -17.416
tors. eta vs tors. theta energy: -24.217
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: 7
=====================================
Write number: 449
Temperature: 1.028571
Total energy: -328.547150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.547150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.605487 (E_RNA)
where:
Base-Base interactions energy: -233.991
where: short stacking energy: -84.975
Base-Backbone interact. energy: 0.120
local terms energy: -94.734474
where:
bonds (distance) C4'-P energy: -20.431
bonds (distance) P-C4' energy: -23.275
flat angles C4'-P-C4' energy: -17.021
flat angles P-C4'-P energy: -13.056
tors. eta vs tors. theta energy: -20.952
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 449
Temperature: 1.092857
Total energy: -324.872602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.872602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.995181 (E_RNA)
where:
Base-Base interactions energy: -236.856
where: short stacking energy: -94.428
Base-Backbone interact. energy: -0.310
local terms energy: -87.828858
where:
bonds (distance) C4'-P energy: -19.622
bonds (distance) P-C4' energy: -19.014
flat angles C4'-P-C4' energy: -13.636
flat angles P-C4'-P energy: -13.518
tors. eta vs tors. theta energy: -22.040
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 449
Temperature: 1.157143
Total energy: -308.005458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.005458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.081963 (E_RNA)
where:
Base-Base interactions energy: -231.088
where: short stacking energy: -89.361
Base-Backbone interact. energy: 1.875
local terms energy: -78.869278
where:
bonds (distance) C4'-P energy: -12.913
bonds (distance) P-C4' energy: -14.042
flat angles C4'-P-C4' energy: -17.988
flat angles P-C4'-P energy: -10.658
tors. eta vs tors. theta energy: -23.267
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 449
Temperature: 1.221429
Total energy: -297.450888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.450888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.470306 (E_RNA)
where:
Base-Base interactions energy: -210.427
where: short stacking energy: -71.289
Base-Backbone interact. energy: -0.656
local terms energy: -86.387788
where:
bonds (distance) C4'-P energy: -19.302
bonds (distance) P-C4' energy: -17.440
flat angles C4'-P-C4' energy: -18.880
flat angles P-C4'-P energy: -14.925
tors. eta vs tors. theta energy: -15.841
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: 2
=====================================
Write number: 449
Temperature: 1.285714
Total energy: -289.212372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.212372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.414550 (E_RNA)
where:
Base-Base interactions energy: -208.718
where: short stacking energy: -77.173
Base-Backbone interact. energy: 0.370
local terms energy: -81.066454
where:
bonds (distance) C4'-P energy: -19.231
bonds (distance) P-C4' energy: -21.474
flat angles C4'-P-C4' energy: -14.977
flat angles P-C4'-P energy: -2.851
tors. eta vs tors. theta energy: -22.534
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: 6
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -272.572600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.572600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.971329 (E_RNA)
where:
Base-Base interactions energy: -194.099
where: short stacking energy: -71.539
Base-Backbone interact. energy: -1.084
local terms energy: -77.788381
where:
bonds (distance) C4'-P energy: -12.715
bonds (distance) P-C4' energy: -16.430
flat angles C4'-P-C4' energy: -16.783
flat angles P-C4'-P energy: -12.742
tors. eta vs tors. theta energy: -19.118
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: 3
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -351.618381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.618381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.672570 (E_RNA)
where:
Base-Base interactions energy: -240.186
where: short stacking energy: -90.461
Base-Backbone interact. energy: -0.012
local terms energy: -111.474745
where:
bonds (distance) C4'-P energy: -20.759
bonds (distance) P-C4' energy: -24.248
flat angles C4'-P-C4' energy: -21.858
flat angles P-C4'-P energy: -16.951
tors. eta vs tors. theta energy: -27.660
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 450
Temperature: 0.964286
Total energy: -354.761579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.761579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.892121 (E_RNA)
where:
Base-Base interactions energy: -255.606
where: short stacking energy: -96.948
Base-Backbone interact. energy: -0.049
local terms energy: -99.238084
where:
bonds (distance) C4'-P energy: -17.947
bonds (distance) P-C4' energy: -20.161
flat angles C4'-P-C4' energy: -22.349
flat angles P-C4'-P energy: -15.990
tors. eta vs tors. theta energy: -22.791
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: 7
=====================================
Write number: 450
Temperature: 1.028571
Total energy: -331.748819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.748819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.835682 (E_RNA)
where:
Base-Base interactions energy: -239.684
where: short stacking energy: -95.010
Base-Backbone interact. energy: -0.671
local terms energy: -91.480113
where:
bonds (distance) C4'-P energy: -21.588
bonds (distance) P-C4' energy: -13.296
flat angles C4'-P-C4' energy: -20.609
flat angles P-C4'-P energy: -11.509
tors. eta vs tors. theta energy: -24.479
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 450
Temperature: 1.092857
Total energy: -318.276095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.276095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.398354 (E_RNA)
where:
Base-Base interactions energy: -222.822
where: short stacking energy: -88.390
Base-Backbone interact. energy: -0.281
local terms energy: -95.295098
where:
bonds (distance) C4'-P energy: -19.925
bonds (distance) P-C4' energy: -18.597
flat angles C4'-P-C4' energy: -19.157
flat angles P-C4'-P energy: -14.902
tors. eta vs tors. theta energy: -22.715
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: 8
=====================================
Write number: 450
Temperature: 1.157143
Total energy: -294.996894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.996894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.587542 (E_RNA)
where:
Base-Base interactions energy: -206.747
where: short stacking energy: -77.612
Base-Backbone interact. energy: -0.552
local terms energy: -88.288315
where:
bonds (distance) C4'-P energy: -19.351
bonds (distance) P-C4' energy: -17.734
flat angles C4'-P-C4' energy: -18.183
flat angles P-C4'-P energy: -14.398
tors. eta vs tors. theta energy: -18.622
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: 6, replica: 5
=====================================
Write number: 450
Temperature: 1.221429
Total energy: -298.813569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.813569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.821731 (E_RNA)
where:
Base-Base interactions energy: -218.344
where: short stacking energy: -87.723
Base-Backbone interact. energy: 0.384
local terms energy: -80.861518
where:
bonds (distance) C4'-P energy: -17.369
bonds (distance) P-C4' energy: -12.020
flat angles C4'-P-C4' energy: -20.234
flat angles P-C4'-P energy: -12.470
tors. eta vs tors. theta energy: -18.769
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 450
Temperature: 1.285714
Total energy: -301.452708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.452708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.511377 (E_RNA)
where:
Base-Base interactions energy: -212.810
where: short stacking energy: -86.973
Base-Backbone interact. energy: -0.513
local terms energy: -88.188204
where:
bonds (distance) C4'-P energy: -17.678
bonds (distance) P-C4' energy: -16.043
flat angles C4'-P-C4' energy: -20.856
flat angles P-C4'-P energy: -10.315
tors. eta vs tors. theta energy: -23.296
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -296.245436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.245436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.382639 (E_RNA)
where:
Base-Base interactions energy: -220.088
where: short stacking energy: -85.361
Base-Backbone interact. energy: -0.193
local terms energy: -76.101324
where:
bonds (distance) C4'-P energy: -13.196
bonds (distance) P-C4' energy: -13.748
flat angles C4'-P-C4' energy: -16.381
flat angles P-C4'-P energy: -12.773
tors. eta vs tors. theta energy: -20.004
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: 1, replica: 3
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -354.756511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.756511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.878528 (E_RNA)
where:
Base-Base interactions energy: -253.749
where: short stacking energy: -97.555
Base-Backbone interact. energy: -0.093
local terms energy: -101.036273
where:
bonds (distance) C4'-P energy: -18.668
bonds (distance) P-C4' energy: -20.940
flat angles C4'-P-C4' energy: -20.065
flat angles P-C4'-P energy: -16.226
tors. eta vs tors. theta energy: -25.137
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 451
Temperature: 0.964286
Total energy: -351.922596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.922596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.091438 (E_RNA)
where:
Base-Base interactions energy: -255.005
where: short stacking energy: -95.397
Base-Backbone interact. energy: -0.397
local terms energy: -96.689483
where:
bonds (distance) C4'-P energy: -17.018
bonds (distance) P-C4' energy: -18.347
flat angles C4'-P-C4' energy: -23.339
flat angles P-C4'-P energy: -11.346
tors. eta vs tors. theta energy: -26.640
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: 7
=====================================
Write number: 451
Temperature: 1.028571
Total energy: -341.220639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.220639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.393019 (E_RNA)
where:
Base-Base interactions energy: -254.219
where: short stacking energy: -102.254
Base-Backbone interact. energy: -0.558
local terms energy: -86.616767
where:
bonds (distance) C4'-P energy: -13.051
bonds (distance) P-C4' energy: -18.634
flat angles C4'-P-C4' energy: -18.886
flat angles P-C4'-P energy: -12.722
tors. eta vs tors. theta energy: -23.323
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 451
Temperature: 1.092857
Total energy: -320.257153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.257153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.343123 (E_RNA)
where:
Base-Base interactions energy: -228.850
where: short stacking energy: -88.145
Base-Backbone interact. energy: -0.689
local terms energy: -90.803408
where:
bonds (distance) C4'-P energy: -14.809
bonds (distance) P-C4' energy: -16.080
flat angles C4'-P-C4' energy: -20.247
flat angles P-C4'-P energy: -15.535
tors. eta vs tors. theta energy: -24.133
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 451
Temperature: 1.157143
Total energy: -307.004154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.004154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.051741 (E_RNA)
where:
Base-Base interactions energy: -223.018
where: short stacking energy: -93.162
Base-Backbone interact. energy: -0.477
local terms energy: -83.557046
where:
bonds (distance) C4'-P energy: -17.095
bonds (distance) P-C4' energy: -16.459
flat angles C4'-P-C4' energy: -21.557
flat angles P-C4'-P energy: -7.160
tors. eta vs tors. theta energy: -21.286
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 451
Temperature: 1.221429
Total energy: -286.534855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.534855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.783417 (E_RNA)
where:
Base-Base interactions energy: -207.698
where: short stacking energy: -89.193
Base-Backbone interact. energy: 0.496
local terms energy: -79.581100
where:
bonds (distance) C4'-P energy: -15.486
bonds (distance) P-C4' energy: -18.855
flat angles C4'-P-C4' energy: -17.887
flat angles P-C4'-P energy: -8.829
tors. eta vs tors. theta energy: -18.524
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 451
Temperature: 1.285714
Total energy: -292.254605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.254605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.379450 (E_RNA)
where:
Base-Base interactions energy: -211.654
where: short stacking energy: -75.811
Base-Backbone interact. energy: -1.261
local terms energy: -79.464235
where:
bonds (distance) C4'-P energy: -13.936
bonds (distance) P-C4' energy: -21.455
flat angles C4'-P-C4' energy: -18.148
flat angles P-C4'-P energy: -6.264
tors. eta vs tors. theta energy: -19.662
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -277.449919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.449919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.509457 (E_RNA)
where:
Base-Base interactions energy: -198.115
where: short stacking energy: -81.498
Base-Backbone interact. energy: 0.491
local terms energy: -79.885072
where:
bonds (distance) C4'-P energy: -12.658
bonds (distance) P-C4' energy: -13.347
flat angles C4'-P-C4' energy: -21.027
flat angles P-C4'-P energy: -12.810
tors. eta vs tors. theta energy: -20.043
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -363.486179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.486179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.533127 (E_RNA)
where:
Base-Base interactions energy: -263.466
where: short stacking energy: -104.552
Base-Backbone interact. energy: 0.477
local terms energy: -100.544233
where:
bonds (distance) C4'-P energy: -19.223
bonds (distance) P-C4' energy: -15.834
flat angles C4'-P-C4' energy: -23.934
flat angles P-C4'-P energy: -13.612
tors. eta vs tors. theta energy: -27.942
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: 452
Temperature: 0.964286
Total energy: -349.566903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.566903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.669380 (E_RNA)
where:
Base-Base interactions energy: -243.335
where: short stacking energy: -97.408
Base-Backbone interact. energy: 0.586
local terms energy: -106.920639
where:
bonds (distance) C4'-P energy: -18.964
bonds (distance) P-C4' energy: -24.163
flat angles C4'-P-C4' energy: -22.797
flat angles P-C4'-P energy: -13.013
tors. eta vs tors. theta energy: -27.983
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 452
Temperature: 1.028571
Total energy: -326.054607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.054607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.104314 (E_RNA)
where:
Base-Base interactions energy: -233.112
where: short stacking energy: -89.696
Base-Backbone interact. energy: -1.137
local terms energy: -91.855540
where:
bonds (distance) C4'-P energy: -16.736
bonds (distance) P-C4' energy: -18.396
flat angles C4'-P-C4' energy: -17.618
flat angles P-C4'-P energy: -17.011
tors. eta vs tors. theta energy: -22.095
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 452
Temperature: 1.092857
Total energy: -317.971193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.971193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.229036 (E_RNA)
where:
Base-Base interactions energy: -230.057
where: short stacking energy: -96.519
Base-Backbone interact. energy: -0.275
local terms energy: -87.897326
where:
bonds (distance) C4'-P energy: -13.396
bonds (distance) P-C4' energy: -18.643
flat angles C4'-P-C4' energy: -20.922
flat angles P-C4'-P energy: -11.069
tors. eta vs tors. theta energy: -23.868
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: 4
=====================================
Write number: 452
Temperature: 1.157143
Total energy: -326.256670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.256670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.495629 (E_RNA)
where:
Base-Base interactions energy: -240.808
where: short stacking energy: -102.208
Base-Backbone interact. energy: 2.562
local terms energy: -88.249669
where:
bonds (distance) C4'-P energy: -17.648
bonds (distance) P-C4' energy: -19.365
flat angles C4'-P-C4' energy: -14.150
flat angles P-C4'-P energy: -13.927
tors. eta vs tors. theta energy: -23.158
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: 2
=====================================
Write number: 452
Temperature: 1.221429
Total energy: -296.425291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.425291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.035374 (E_RNA)
where:
Base-Base interactions energy: -211.482
where: short stacking energy: -84.951
Base-Backbone interact. energy: 2.527
local terms energy: -88.080474
where:
bonds (distance) C4'-P energy: -14.901
bonds (distance) P-C4' energy: -15.183
flat angles C4'-P-C4' energy: -18.654
flat angles P-C4'-P energy: -17.018
tors. eta vs tors. theta energy: -22.324
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 452
Temperature: 1.285714
Total energy: -311.568600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.568600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.650065 (E_RNA)
where:
Base-Base interactions energy: -228.548
where: short stacking energy: -95.951
Base-Backbone interact. energy: -0.947
local terms energy: -82.154843
where:
bonds (distance) C4'-P energy: -12.191
bonds (distance) P-C4' energy: -20.271
flat angles C4'-P-C4' energy: -14.087
flat angles P-C4'-P energy: -9.113
tors. eta vs tors. theta energy: -26.493
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -266.472864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.472864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.037941 (E_RNA)
where:
Base-Base interactions energy: -195.341
where: short stacking energy: -74.508
Base-Backbone interact. energy: -0.906
local terms energy: -70.791053
where:
bonds (distance) C4'-P energy: -13.653
bonds (distance) P-C4' energy: -12.714
flat angles C4'-P-C4' energy: -19.498
flat angles P-C4'-P energy: -11.489
tors. eta vs tors. theta energy: -13.437
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: 1, replica: 3
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -357.212113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.212113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.342256 (E_RNA)
where:
Base-Base interactions energy: -252.553
where: short stacking energy: -102.841
Base-Backbone interact. energy: -0.096
local terms energy: -104.692993
where:
bonds (distance) C4'-P energy: -18.121
bonds (distance) P-C4' energy: -18.227
flat angles C4'-P-C4' energy: -24.019
flat angles P-C4'-P energy: -17.426
tors. eta vs tors. theta energy: -26.900
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: 7
=====================================
Write number: 453
Temperature: 0.964286
Total energy: -339.466761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.466761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.526439 (E_RNA)
where:
Base-Base interactions energy: -240.424
where: short stacking energy: -99.261
Base-Backbone interact. energy: -0.715
local terms energy: -98.386742
where:
bonds (distance) C4'-P energy: -23.201
bonds (distance) P-C4' energy: -22.096
flat angles C4'-P-C4' energy: -21.562
flat angles P-C4'-P energy: -8.247
tors. eta vs tors. theta energy: -23.281
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 453
Temperature: 1.028571
Total energy: -347.444626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.444626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.555602 (E_RNA)
where:
Base-Base interactions energy: -250.784
where: short stacking energy: -104.526
Base-Backbone interact. energy: 0.996
local terms energy: -97.768079
where:
bonds (distance) C4'-P energy: -16.951
bonds (distance) P-C4' energy: -18.855
flat angles C4'-P-C4' energy: -21.292
flat angles P-C4'-P energy: -12.853
tors. eta vs tors. theta energy: -27.817
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: 4
=====================================
Write number: 453
Temperature: 1.092857
Total energy: -324.622698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.622698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.732282 (E_RNA)
where:
Base-Base interactions energy: -220.645
where: short stacking energy: -96.351
Base-Backbone interact. energy: -0.111
local terms energy: -103.976582
where:
bonds (distance) C4'-P energy: -15.986
bonds (distance) P-C4' energy: -23.504
flat angles C4'-P-C4' energy: -23.849
flat angles P-C4'-P energy: -14.142
tors. eta vs tors. theta energy: -26.496
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: 5, replica: 8
=====================================
Write number: 453
Temperature: 1.157143
Total energy: -324.857545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.857545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.961433 (E_RNA)
where:
Base-Base interactions energy: -229.936
where: short stacking energy: -89.608
Base-Backbone interact. energy: -0.388
local terms energy: -94.638240
where:
bonds (distance) C4'-P energy: -16.959
bonds (distance) P-C4' energy: -21.432
flat angles C4'-P-C4' energy: -20.698
flat angles P-C4'-P energy: -13.385
tors. eta vs tors. theta energy: -22.164
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: 5
=====================================
Write number: 453
Temperature: 1.221429
Total energy: -308.759216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.759216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.929695 (E_RNA)
where:
Base-Base interactions energy: -217.563
where: short stacking energy: -77.445
Base-Backbone interact. energy: -0.139
local terms energy: -91.228540
where:
bonds (distance) C4'-P energy: -20.796
bonds (distance) P-C4' energy: -19.048
flat angles C4'-P-C4' energy: -18.204
flat angles P-C4'-P energy: -14.049
tors. eta vs tors. theta energy: -19.131
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: 2
=====================================
Write number: 453
Temperature: 1.285714
Total energy: -285.721834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.721834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.839772 (E_RNA)
where:
Base-Base interactions energy: -199.829
where: short stacking energy: -73.876
Base-Backbone interact. energy: 0.227
local terms energy: -86.237569
where:
bonds (distance) C4'-P energy: -19.766
bonds (distance) P-C4' energy: -17.252
flat angles C4'-P-C4' energy: -18.769
flat angles P-C4'-P energy: -10.666
tors. eta vs tors. theta energy: -19.785
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: 6
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -288.536872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.536872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.242483 (E_RNA)
where:
Base-Base interactions energy: -197.538
where: short stacking energy: -79.278
Base-Backbone interact. energy: -0.527
local terms energy: -91.176666
where:
bonds (distance) C4'-P energy: -18.842
bonds (distance) P-C4' energy: -19.777
flat angles C4'-P-C4' energy: -19.931
flat angles P-C4'-P energy: -7.505
tors. eta vs tors. theta energy: -25.121
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: 454
Temperature: 0.900000
Total energy: -355.474331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.474331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.488147 (E_RNA)
where:
Base-Base interactions energy: -258.674
where: short stacking energy: -113.135
Base-Backbone interact. energy: 1.200
local terms energy: -98.014740
where:
bonds (distance) C4'-P energy: -15.185
bonds (distance) P-C4' energy: -17.548
flat angles C4'-P-C4' energy: -21.920
flat angles P-C4'-P energy: -14.627
tors. eta vs tors. theta energy: -28.736
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 454
Temperature: 0.964286
Total energy: -343.277450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.277450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.314135 (E_RNA)
where:
Base-Base interactions energy: -245.104
where: short stacking energy: -101.324
Base-Backbone interact. energy: -0.981
local terms energy: -97.229437
where:
bonds (distance) C4'-P energy: -18.055
bonds (distance) P-C4' energy: -14.078
flat angles C4'-P-C4' energy: -20.389
flat angles P-C4'-P energy: -17.315
tors. eta vs tors. theta energy: -27.392
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 454
Temperature: 1.028571
Total energy: -331.856006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.856006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.963845 (E_RNA)
where:
Base-Base interactions energy: -239.187
where: short stacking energy: -100.382
Base-Backbone interact. energy: -0.414
local terms energy: -92.363420
where:
bonds (distance) C4'-P energy: -15.001
bonds (distance) P-C4' energy: -17.450
flat angles C4'-P-C4' energy: -21.148
flat angles P-C4'-P energy: -13.373
tors. eta vs tors. theta energy: -25.391
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 454
Temperature: 1.092857
Total energy: -336.104193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.104193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.226506 (E_RNA)
where:
Base-Base interactions energy: -233.913
where: short stacking energy: -95.229
Base-Backbone interact. energy: 0.696
local terms energy: -103.009186
where:
bonds (distance) C4'-P energy: -20.200
bonds (distance) P-C4' energy: -17.340
flat angles C4'-P-C4' energy: -23.662
flat angles P-C4'-P energy: -14.107
tors. eta vs tors. theta energy: -27.700
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: 8
=====================================
Write number: 454
Temperature: 1.157143
Total energy: -313.026308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.026308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.079520 (E_RNA)
where:
Base-Base interactions energy: -218.783
where: short stacking energy: -78.678
Base-Backbone interact. energy: 0.163
local terms energy: -94.458918
where:
bonds (distance) C4'-P energy: -14.992
bonds (distance) P-C4' energy: -20.936
flat angles C4'-P-C4' energy: -22.607
flat angles P-C4'-P energy: -13.093
tors. eta vs tors. theta energy: -22.831
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: 5
=====================================
Write number: 454
Temperature: 1.221429
Total energy: -317.513729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.513729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.738356 (E_RNA)
where:
Base-Base interactions energy: -223.487
where: short stacking energy: -86.205
Base-Backbone interact. energy: -0.222
local terms energy: -94.029539
where:
bonds (distance) C4'-P energy: -16.222
bonds (distance) P-C4' energy: -19.151
flat angles C4'-P-C4' energy: -15.289
flat angles P-C4'-P energy: -17.165
tors. eta vs tors. theta energy: -26.202
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 454
Temperature: 1.285714
Total energy: -300.485215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.485215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.554777 (E_RNA)
where:
Base-Base interactions energy: -226.933
where: short stacking energy: -82.978
Base-Backbone interact. energy: -0.470
local terms energy: -73.151615
where:
bonds (distance) C4'-P energy: -17.662
bonds (distance) P-C4' energy: -11.631
flat angles C4'-P-C4' energy: -13.822
flat angles P-C4'-P energy: -8.204
tors. eta vs tors. theta energy: -21.834
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: 2
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -285.817266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.817266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.902142 (E_RNA)
where:
Base-Base interactions energy: -206.377
where: short stacking energy: -76.709
Base-Backbone interact. energy: 0.335
local terms energy: -79.860990
where:
bonds (distance) C4'-P energy: -9.913
bonds (distance) P-C4' energy: -17.093
flat angles C4'-P-C4' energy: -18.717
flat angles P-C4'-P energy: -15.189
tors. eta vs tors. theta energy: -18.949
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: 1, replica: 3
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -354.778724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.778724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.901912 (E_RNA)
where:
Base-Base interactions energy: -249.586
where: short stacking energy: -98.524
Base-Backbone interact. energy: -1.752
local terms energy: -103.563359
where:
bonds (distance) C4'-P energy: -20.830
bonds (distance) P-C4' energy: -21.402
flat angles C4'-P-C4' energy: -20.452
flat angles P-C4'-P energy: -14.160
tors. eta vs tors. theta energy: -26.719
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 455
Temperature: 0.964286
Total energy: -342.761515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.761515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.934155 (E_RNA)
where:
Base-Base interactions energy: -241.051
where: short stacking energy: -96.655
Base-Backbone interact. energy: -0.624
local terms energy: -101.259103
where:
bonds (distance) C4'-P energy: -20.828
bonds (distance) P-C4' energy: -19.605
flat angles C4'-P-C4' energy: -18.531
flat angles P-C4'-P energy: -15.784
tors. eta vs tors. theta energy: -26.511
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: 4
=====================================
Write number: 455
Temperature: 1.028571
Total energy: -327.270643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.270643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.362546 (E_RNA)
where:
Base-Base interactions energy: -239.051
where: short stacking energy: -99.587
Base-Backbone interact. energy: -0.811
local terms energy: -87.500596
where:
bonds (distance) C4'-P energy: -16.140
bonds (distance) P-C4' energy: -15.439
flat angles C4'-P-C4' energy: -16.351
flat angles P-C4'-P energy: -17.226
tors. eta vs tors. theta energy: -22.345
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 455
Temperature: 1.092857
Total energy: -326.465615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.465615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.548885 (E_RNA)
where:
Base-Base interactions energy: -233.231
where: short stacking energy: -78.201
Base-Backbone interact. energy: 0.505
local terms energy: -93.822373
where:
bonds (distance) C4'-P energy: -20.635
bonds (distance) P-C4' energy: -15.928
flat angles C4'-P-C4' energy: -17.935
flat angles P-C4'-P energy: -15.090
tors. eta vs tors. theta energy: -24.234
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 455
Temperature: 1.157143
Total energy: -319.354326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.354326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.620811 (E_RNA)
where:
Base-Base interactions energy: -223.581
where: short stacking energy: -92.603
Base-Backbone interact. energy: -0.647
local terms energy: -95.393064
where:
bonds (distance) C4'-P energy: -14.677
bonds (distance) P-C4' energy: -21.853
flat angles C4'-P-C4' energy: -21.607
flat angles P-C4'-P energy: -12.248
tors. eta vs tors. theta energy: -25.008
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 455
Temperature: 1.221429
Total energy: -302.473206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.473206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.620133 (E_RNA)
where:
Base-Base interactions energy: -209.870
where: short stacking energy: -82.840
Base-Backbone interact. energy: -1.301
local terms energy: -91.448916
where:
bonds (distance) C4'-P energy: -20.605
bonds (distance) P-C4' energy: -21.841
flat angles C4'-P-C4' energy: -17.786
flat angles P-C4'-P energy: -13.560
tors. eta vs tors. theta energy: -17.657
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: 6
=====================================
Write number: 455
Temperature: 1.285714
Total energy: -290.954619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.954619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.956094 (E_RNA)
where:
Base-Base interactions energy: -205.129
where: short stacking energy: -80.073
Base-Backbone interact. energy: -0.198
local terms energy: -85.629034
where:
bonds (distance) C4'-P energy: -20.039
bonds (distance) P-C4' energy: -14.283
flat angles C4'-P-C4' energy: -17.915
flat angles P-C4'-P energy: -14.160
tors. eta vs tors. theta energy: -19.232
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -281.985035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.985035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.495128 (E_RNA)
where:
Base-Base interactions energy: -203.872
where: short stacking energy: -71.059
Base-Backbone interact. energy: -0.450
local terms energy: -78.172278
where:
bonds (distance) C4'-P energy: -12.650
bonds (distance) P-C4' energy: -18.066
flat angles C4'-P-C4' energy: -14.327
flat angles P-C4'-P energy: -14.527
tors. eta vs tors. theta energy: -18.603
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: 456
Temperature: 0.900000
Total energy: -357.568849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.568849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.820769 (E_RNA)
where:
Base-Base interactions energy: -255.777
where: short stacking energy: -108.257
Base-Backbone interact. energy: 0.949
local terms energy: -102.992949
where:
bonds (distance) C4'-P energy: -22.560
bonds (distance) P-C4' energy: -19.837
flat angles C4'-P-C4' energy: -19.154
flat angles P-C4'-P energy: -17.344
tors. eta vs tors. theta energy: -24.098
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 456
Temperature: 0.964286
Total energy: -346.580696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.580696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.594855 (E_RNA)
where:
Base-Base interactions energy: -247.560
where: short stacking energy: -96.866
Base-Backbone interact. energy: -1.013
local terms energy: -98.022105
where:
bonds (distance) C4'-P energy: -20.440
bonds (distance) P-C4' energy: -17.850
flat angles C4'-P-C4' energy: -20.482
flat angles P-C4'-P energy: -13.715
tors. eta vs tors. theta energy: -25.536
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 456
Temperature: 1.028571
Total energy: -340.460458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.460458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.460458 (E_RNA)
where:
Base-Base interactions energy: -239.034
where: short stacking energy: -95.874
Base-Backbone interact. energy: -1.613
local terms energy: -99.812679
where:
bonds (distance) C4'-P energy: -15.476
bonds (distance) P-C4' energy: -21.612
flat angles C4'-P-C4' energy: -20.209
flat angles P-C4'-P energy: -14.764
tors. eta vs tors. theta energy: -27.752
Dist. restrs. and SS energy: 0.000 (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: 456
Temperature: 1.092857
Total energy: -319.918510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.918510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.102924 (E_RNA)
where:
Base-Base interactions energy: -226.879
where: short stacking energy: -82.285
Base-Backbone interact. energy: -0.744
local terms energy: -92.479780
where:
bonds (distance) C4'-P energy: -18.383
bonds (distance) P-C4' energy: -21.315
flat angles C4'-P-C4' energy: -20.243
flat angles P-C4'-P energy: -10.567
tors. eta vs tors. theta energy: -21.972
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: 5
=====================================
Write number: 456
Temperature: 1.157143
Total energy: -307.841795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.841795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.841795 (E_RNA)
where:
Base-Base interactions energy: -222.662
where: short stacking energy: -85.033
Base-Backbone interact. energy: -0.554
local terms energy: -84.625526
where:
bonds (distance) C4'-P energy: -15.927
bonds (distance) P-C4' energy: -17.469
flat angles C4'-P-C4' energy: -15.255
flat angles P-C4'-P energy: -13.935
tors. eta vs tors. theta energy: -22.039
Dist. restrs. and SS energy: 0.000 (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: 456
Temperature: 1.221429
Total energy: -301.522093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.522093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.758409 (E_RNA)
where:
Base-Base interactions energy: -218.605
where: short stacking energy: -84.492
Base-Backbone interact. energy: -0.340
local terms energy: -82.813340
where:
bonds (distance) C4'-P energy: -15.506
bonds (distance) P-C4' energy: -13.088
flat angles C4'-P-C4' energy: -21.508
flat angles P-C4'-P energy: -11.282
tors. eta vs tors. theta energy: -21.429
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: 6
=====================================
Write number: 456
Temperature: 1.285714
Total energy: -305.720998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.720998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.797979 (E_RNA)
where:
Base-Base interactions energy: -225.770
where: short stacking energy: -93.603
Base-Backbone interact. energy: -0.951
local terms energy: -79.077259
where:
bonds (distance) C4'-P energy: -15.336
bonds (distance) P-C4' energy: -12.725
flat angles C4'-P-C4' energy: -13.912
flat angles P-C4'-P energy: -12.231
tors. eta vs tors. theta energy: -24.874
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: 8, replica: 2
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -282.404940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.404940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.581100 (E_RNA)
where:
Base-Base interactions energy: -202.127
where: short stacking energy: -85.201
Base-Backbone interact. energy: 0.335
local terms energy: -80.789300
where:
bonds (distance) C4'-P energy: -10.742
bonds (distance) P-C4' energy: -17.923
flat angles C4'-P-C4' energy: -15.297
flat angles P-C4'-P energy: -14.373
tors. eta vs tors. theta energy: -22.455
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -358.523220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.523220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.571411 (E_RNA)
where:
Base-Base interactions energy: -260.753
where: short stacking energy: -104.424
Base-Backbone interact. energy: 1.703
local terms energy: -99.520775
where:
bonds (distance) C4'-P energy: -19.264
bonds (distance) P-C4' energy: -13.538
flat angles C4'-P-C4' energy: -21.129
flat angles P-C4'-P energy: -18.086
tors. eta vs tors. theta energy: -27.503
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: 457
Temperature: 0.964286
Total energy: -344.843660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.843660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.856849 (E_RNA)
where:
Base-Base interactions energy: -244.765
where: short stacking energy: -95.080
Base-Backbone interact. energy: 0.346
local terms energy: -100.437042
where:
bonds (distance) C4'-P energy: -19.752
bonds (distance) P-C4' energy: -19.019
flat angles C4'-P-C4' energy: -22.695
flat angles P-C4'-P energy: -15.315
tors. eta vs tors. theta energy: -23.656
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 457
Temperature: 1.028571
Total energy: -322.962077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.962077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.048231 (E_RNA)
where:
Base-Base interactions energy: -231.832
where: short stacking energy: -91.885
Base-Backbone interact. energy: 1.190
local terms energy: -92.405982
where:
bonds (distance) C4'-P energy: -15.416
bonds (distance) P-C4' energy: -20.015
flat angles C4'-P-C4' energy: -23.522
flat angles P-C4'-P energy: -9.833
tors. eta vs tors. theta energy: -23.620
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: 4
=====================================
Write number: 457
Temperature: 1.092857
Total energy: -317.707014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.707014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.780578 (E_RNA)
where:
Base-Base interactions energy: -229.811
where: short stacking energy: -89.472
Base-Backbone interact. energy: -0.753
local terms energy: -87.216475
where:
bonds (distance) C4'-P energy: -10.657
bonds (distance) P-C4' energy: -17.849
flat angles C4'-P-C4' energy: -19.358
flat angles P-C4'-P energy: -14.985
tors. eta vs tors. theta energy: -24.368
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 457
Temperature: 1.157143
Total energy: -297.043109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.043109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.076506 (E_RNA)
where:
Base-Base interactions energy: -207.118
where: short stacking energy: -74.938
Base-Backbone interact. energy: -0.641
local terms energy: -89.317260
where:
bonds (distance) C4'-P energy: -14.881
bonds (distance) P-C4' energy: -17.815
flat angles C4'-P-C4' energy: -22.027
flat angles P-C4'-P energy: -15.543
tors. eta vs tors. theta energy: -19.051
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 457
Temperature: 1.221429
Total energy: -302.216066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.216066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.733467 (E_RNA)
where:
Base-Base interactions energy: -225.184
where: short stacking energy: -83.171
Base-Backbone interact. energy: -0.337
local terms energy: -77.212220
where:
bonds (distance) C4'-P energy: -12.172
bonds (distance) P-C4' energy: -11.899
flat angles C4'-P-C4' energy: -19.724
flat angles P-C4'-P energy: -15.173
tors. eta vs tors. theta energy: -18.245
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: 7, replica: 8
=====================================
Write number: 457
Temperature: 1.285714
Total energy: -300.496725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.496725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.795334 (E_RNA)
where:
Base-Base interactions energy: -210.141
where: short stacking energy: -75.731
Base-Backbone interact. energy: -0.447
local terms energy: -90.207753
where:
bonds (distance) C4'-P energy: -19.311
bonds (distance) P-C4' energy: -16.885
flat angles C4'-P-C4' energy: -20.619
flat angles P-C4'-P energy: -10.332
tors. eta vs tors. theta energy: -23.061
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -284.698337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.698337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.912990 (E_RNA)
where:
Base-Base interactions energy: -216.207
where: short stacking energy: -78.860
Base-Backbone interact. energy: -1.408
local terms energy: -67.298166
where:
bonds (distance) C4'-P energy: -6.496
bonds (distance) P-C4' energy: -17.570
flat angles C4'-P-C4' energy: -16.312
flat angles P-C4'-P energy: -7.281
tors. eta vs tors. theta energy: -19.640
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -351.485305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.485305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.517200 (E_RNA)
where:
Base-Base interactions energy: -249.148
where: short stacking energy: -97.546
Base-Backbone interact. energy: -0.179
local terms energy: -102.189536
where:
bonds (distance) C4'-P energy: -17.906
bonds (distance) P-C4' energy: -20.707
flat angles C4'-P-C4' energy: -21.703
flat angles P-C4'-P energy: -17.618
tors. eta vs tors. theta energy: -24.255
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: 458
Temperature: 0.964286
Total energy: -346.128161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.128161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.140744 (E_RNA)
where:
Base-Base interactions energy: -249.023
where: short stacking energy: -101.605
Base-Backbone interact. energy: 1.998
local terms energy: -99.116058
where:
bonds (distance) C4'-P energy: -19.017
bonds (distance) P-C4' energy: -19.385
flat angles C4'-P-C4' energy: -21.568
flat angles P-C4'-P energy: -14.831
tors. eta vs tors. theta energy: -24.315
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 458
Temperature: 1.028571
Total energy: -342.239756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.239756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.357095 (E_RNA)
where:
Base-Base interactions energy: -246.412
where: short stacking energy: -103.484
Base-Backbone interact. energy: -0.373
local terms energy: -95.571916
where:
bonds (distance) C4'-P energy: -16.163
bonds (distance) P-C4' energy: -17.953
flat angles C4'-P-C4' energy: -23.411
flat angles P-C4'-P energy: -11.905
tors. eta vs tors. theta energy: -26.139
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 458
Temperature: 1.092857
Total energy: -311.003116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.003116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.097041 (E_RNA)
where:
Base-Base interactions energy: -217.632
where: short stacking energy: -87.291
Base-Backbone interact. energy: -0.888
local terms energy: -92.576925
where:
bonds (distance) C4'-P energy: -18.221
bonds (distance) P-C4' energy: -21.684
flat angles C4'-P-C4' energy: -20.516
flat angles P-C4'-P energy: -11.857
tors. eta vs tors. theta energy: -20.299
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 458
Temperature: 1.157143
Total energy: -300.328983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.328983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.576757 (E_RNA)
where:
Base-Base interactions energy: -212.241
where: short stacking energy: -76.718
Base-Backbone interact. energy: 0.369
local terms energy: -88.704266
where:
bonds (distance) C4'-P energy: -19.611
bonds (distance) P-C4' energy: -19.628
flat angles C4'-P-C4' energy: -17.969
flat angles P-C4'-P energy: -9.530
tors. eta vs tors. theta energy: -21.965
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 458
Temperature: 1.221429
Total energy: -300.619928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.619928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.822890 (E_RNA)
where:
Base-Base interactions energy: -211.008
where: short stacking energy: -78.562
Base-Backbone interact. energy: -0.607
local terms energy: -89.207108
where:
bonds (distance) C4'-P energy: -18.309
bonds (distance) P-C4' energy: -18.736
flat angles C4'-P-C4' energy: -15.583
flat angles P-C4'-P energy: -16.242
tors. eta vs tors. theta energy: -20.337
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 458
Temperature: 1.285714
Total energy: -305.234799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.234799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.754386 (E_RNA)
where:
Base-Base interactions energy: -224.067
where: short stacking energy: -84.669
Base-Backbone interact. energy: -0.529
local terms energy: -81.158912
where:
bonds (distance) C4'-P energy: -13.705
bonds (distance) P-C4' energy: -14.375
flat angles C4'-P-C4' energy: -16.034
flat angles P-C4'-P energy: -15.355
tors. eta vs tors. theta energy: -21.690
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -297.346924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.346924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.480443 (E_RNA)
where:
Base-Base interactions energy: -215.558
where: short stacking energy: -76.718
Base-Backbone interact. energy: -0.468
local terms energy: -81.455276
where:
bonds (distance) C4'-P energy: -13.088
bonds (distance) P-C4' energy: -15.177
flat angles C4'-P-C4' energy: -19.226
flat angles P-C4'-P energy: -10.905
tors. eta vs tors. theta energy: -23.060
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -359.127244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.127244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.316580 (E_RNA)
where:
Base-Base interactions energy: -254.863
where: short stacking energy: -95.982
Base-Backbone interact. energy: -0.944
local terms energy: -103.510163
where:
bonds (distance) C4'-P energy: -21.799
bonds (distance) P-C4' energy: -21.999
flat angles C4'-P-C4' energy: -19.534
flat angles P-C4'-P energy: -13.610
tors. eta vs tors. theta energy: -26.569
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: 1
=====================================
Write number: 459
Temperature: 0.964286
Total energy: -350.021109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.021109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.049530 (E_RNA)
where:
Base-Base interactions energy: -255.132
where: short stacking energy: -97.585
Base-Backbone interact. energy: 2.081
local terms energy: -96.999094
where:
bonds (distance) C4'-P energy: -17.994
bonds (distance) P-C4' energy: -20.061
flat angles C4'-P-C4' energy: -21.991
flat angles P-C4'-P energy: -11.584
tors. eta vs tors. theta energy: -25.368
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 459
Temperature: 1.028571
Total energy: -327.979164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.979164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.087692 (E_RNA)
where:
Base-Base interactions energy: -239.457
where: short stacking energy: -95.312
Base-Backbone interact. energy: -0.279
local terms energy: -88.351958
where:
bonds (distance) C4'-P energy: -13.340
bonds (distance) P-C4' energy: -19.970
flat angles C4'-P-C4' energy: -18.089
flat angles P-C4'-P energy: -12.713
tors. eta vs tors. theta energy: -24.240
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: 4
=====================================
Write number: 459
Temperature: 1.092857
Total energy: -333.899189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.899189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.041475 (E_RNA)
where:
Base-Base interactions energy: -231.677
where: short stacking energy: -95.622
Base-Backbone interact. energy: -0.480
local terms energy: -101.883975
where:
bonds (distance) C4'-P energy: -20.350
bonds (distance) P-C4' energy: -19.325
flat angles C4'-P-C4' energy: -20.944
flat angles P-C4'-P energy: -16.828
tors. eta vs tors. theta energy: -24.436
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 459
Temperature: 1.157143
Total energy: -308.055809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.055809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.115776 (E_RNA)
where:
Base-Base interactions energy: -220.372
where: short stacking energy: -84.302
Base-Backbone interact. energy: -0.633
local terms energy: -87.109996
where:
bonds (distance) C4'-P energy: -13.733
bonds (distance) P-C4' energy: -18.491
flat angles C4'-P-C4' energy: -23.737
flat angles P-C4'-P energy: -9.760
tors. eta vs tors. theta energy: -21.389
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 459
Temperature: 1.221429
Total energy: -307.429628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.429628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.751236 (E_RNA)
where:
Base-Base interactions energy: -223.062
where: short stacking energy: -84.773
Base-Backbone interact. energy: -0.069
local terms energy: -84.620878
where:
bonds (distance) C4'-P energy: -16.503
bonds (distance) P-C4' energy: -20.122
flat angles C4'-P-C4' energy: -16.829
flat angles P-C4'-P energy: -13.755
tors. eta vs tors. theta energy: -17.412
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: 6
=====================================
Write number: 459
Temperature: 1.285714
Total energy: -288.934028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.934028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.332483 (E_RNA)
where:
Base-Base interactions energy: -209.482
where: short stacking energy: -77.053
Base-Backbone interact. energy: -0.826
local terms energy: -79.023955
where:
bonds (distance) C4'-P energy: -16.134
bonds (distance) P-C4' energy: -20.693
flat angles C4'-P-C4' energy: -16.722
flat angles P-C4'-P energy: -10.479
tors. eta vs tors. theta energy: -14.997
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -295.706465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.706465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.784334 (E_RNA)
where:
Base-Base interactions energy: -217.750
where: short stacking energy: -90.162
Base-Backbone interact. energy: -0.466
local terms energy: -77.568243
where:
bonds (distance) C4'-P energy: -12.411
bonds (distance) P-C4' energy: -13.288
flat angles C4'-P-C4' energy: -16.641
flat angles P-C4'-P energy: -10.971
tors. eta vs tors. theta energy: -24.257
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: 1, replica: 1
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -352.858329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.858329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.875046 (E_RNA)
where:
Base-Base interactions energy: -256.375
where: short stacking energy: -102.287
Base-Backbone interact. energy: 3.972
local terms energy: -100.471961
where:
bonds (distance) C4'-P energy: -16.988
bonds (distance) P-C4' energy: -19.932
flat angles C4'-P-C4' energy: -21.900
flat angles P-C4'-P energy: -16.410
tors. eta vs tors. theta energy: -25.242
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 460
Temperature: 0.964286
Total energy: -349.535956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.535956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.783611 (E_RNA)
where:
Base-Base interactions energy: -252.896
where: short stacking energy: -104.252
Base-Backbone interact. energy: -0.249
local terms energy: -96.639064
where:
bonds (distance) C4'-P energy: -15.478
bonds (distance) P-C4' energy: -20.150
flat angles C4'-P-C4' energy: -23.258
flat angles P-C4'-P energy: -13.020
tors. eta vs tors. theta energy: -24.733
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 460
Temperature: 1.028571
Total energy: -333.063731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.063731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.071343 (E_RNA)
where:
Base-Base interactions energy: -247.502
where: short stacking energy: -96.092
Base-Backbone interact. energy: -0.808
local terms energy: -84.761014
where:
bonds (distance) C4'-P energy: -12.979
bonds (distance) P-C4' energy: -16.854
flat angles C4'-P-C4' energy: -17.717
flat angles P-C4'-P energy: -16.297
tors. eta vs tors. theta energy: -20.914
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 460
Temperature: 1.092857
Total energy: -315.891004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.891004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.169190 (E_RNA)
where:
Base-Base interactions energy: -217.075
where: short stacking energy: -87.449
Base-Backbone interact. energy: -0.721
local terms energy: -98.373725
where:
bonds (distance) C4'-P energy: -20.880
bonds (distance) P-C4' energy: -19.492
flat angles C4'-P-C4' energy: -20.853
flat angles P-C4'-P energy: -15.785
tors. eta vs tors. theta energy: -21.364
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: 5, replica: 2
=====================================
Write number: 460
Temperature: 1.157143
Total energy: -310.367528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.367528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.414998 (E_RNA)
where:
Base-Base interactions energy: -225.301
where: short stacking energy: -86.092
Base-Backbone interact. energy: -0.590
local terms energy: -84.524094
where:
bonds (distance) C4'-P energy: -16.541
bonds (distance) P-C4' energy: -19.325
flat angles C4'-P-C4' energy: -17.297
flat angles P-C4'-P energy: -10.643
tors. eta vs tors. theta energy: -20.718
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 460
Temperature: 1.221429
Total energy: -306.082122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.082122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.297472 (E_RNA)
where:
Base-Base interactions energy: -225.179
where: short stacking energy: -83.538
Base-Backbone interact. energy: -0.202
local terms energy: -80.916509
where:
bonds (distance) C4'-P energy: -16.573
bonds (distance) P-C4' energy: -19.073
flat angles C4'-P-C4' energy: -15.716
flat angles P-C4'-P energy: -9.459
tors. eta vs tors. theta energy: -20.097
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: 6
=====================================
Write number: 460
Temperature: 1.285714
Total energy: -284.256407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.256407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.362384 (E_RNA)
where:
Base-Base interactions energy: -207.502
where: short stacking energy: -71.196
Base-Backbone interact. energy: -0.218
local terms energy: -76.642543
where:
bonds (distance) C4'-P energy: -10.502
bonds (distance) P-C4' energy: -19.170
flat angles C4'-P-C4' energy: -20.212
flat angles P-C4'-P energy: -9.290
tors. eta vs tors. theta energy: -17.468
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: 8
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -279.901854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.901854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.593664 (E_RNA)
where:
Base-Base interactions energy: -211.885
where: short stacking energy: -81.349
Base-Backbone interact. energy: -0.390
local terms energy: -68.318280
where:
bonds (distance) C4'-P energy: -13.684
bonds (distance) P-C4' energy: -14.860
flat angles C4'-P-C4' energy: -10.697
flat angles P-C4'-P energy: -8.423
tors. eta vs tors. theta energy: -20.655
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -354.648160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.648160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.777496 (E_RNA)
where:
Base-Base interactions energy: -256.439
where: short stacking energy: -102.408
Base-Backbone interact. energy: 0.037
local terms energy: -98.375306
where:
bonds (distance) C4'-P energy: -15.476
bonds (distance) P-C4' energy: -17.949
flat angles C4'-P-C4' energy: -22.440
flat angles P-C4'-P energy: -14.319
tors. eta vs tors. theta energy: -28.191
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: 461
Temperature: 0.964286
Total energy: -344.371312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.371312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.482997 (E_RNA)
where:
Base-Base interactions energy: -248.097
where: short stacking energy: -95.058
Base-Backbone interact. energy: -0.233
local terms energy: -96.152952
where:
bonds (distance) C4'-P energy: -17.363
bonds (distance) P-C4' energy: -20.427
flat angles C4'-P-C4' energy: -19.704
flat angles P-C4'-P energy: -12.035
tors. eta vs tors. theta energy: -26.623
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 461
Temperature: 1.028571
Total energy: -335.585763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.585763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.625457 (E_RNA)
where:
Base-Base interactions energy: -246.242
where: short stacking energy: -97.692
Base-Backbone interact. energy: -1.514
local terms energy: -87.869387
where:
bonds (distance) C4'-P energy: -17.306
bonds (distance) P-C4' energy: -19.578
flat angles C4'-P-C4' energy: -20.242
flat angles P-C4'-P energy: -9.356
tors. eta vs tors. theta energy: -21.387
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 461
Temperature: 1.092857
Total energy: -323.735656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.735656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.833674 (E_RNA)
where:
Base-Base interactions energy: -238.123
where: short stacking energy: -90.890
Base-Backbone interact. energy: -0.856
local terms energy: -84.855006
where:
bonds (distance) C4'-P energy: -17.763
bonds (distance) P-C4' energy: -16.124
flat angles C4'-P-C4' energy: -16.492
flat angles P-C4'-P energy: -13.804
tors. eta vs tors. theta energy: -20.672
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 461
Temperature: 1.157143
Total energy: -320.888819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.888819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.077834 (E_RNA)
where:
Base-Base interactions energy: -230.417
where: short stacking energy: -93.172
Base-Backbone interact. energy: -0.576
local terms energy: -90.084411
where:
bonds (distance) C4'-P energy: -16.602
bonds (distance) P-C4' energy: -17.821
flat angles C4'-P-C4' energy: -22.225
flat angles P-C4'-P energy: -9.828
tors. eta vs tors. theta energy: -23.608
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 461
Temperature: 1.221429
Total energy: -295.488435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.488435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.844224 (E_RNA)
where:
Base-Base interactions energy: -207.195
where: short stacking energy: -80.467
Base-Backbone interact. energy: -0.946
local terms energy: -87.703650
where:
bonds (distance) C4'-P energy: -21.450
bonds (distance) P-C4' energy: -18.840
flat angles C4'-P-C4' energy: -14.114
flat angles P-C4'-P energy: -11.206
tors. eta vs tors. theta energy: -22.094
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: 5
=====================================
Write number: 461
Temperature: 1.285714
Total energy: -294.710990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.710990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.009572 (E_RNA)
where:
Base-Base interactions energy: -208.627
where: short stacking energy: -76.563
Base-Backbone interact. energy: -0.890
local terms energy: -85.492761
where:
bonds (distance) C4'-P energy: -16.216
bonds (distance) P-C4' energy: -22.930
flat angles C4'-P-C4' energy: -21.509
flat angles P-C4'-P energy: -7.136
tors. eta vs tors. theta energy: -17.701
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -287.492257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.492257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.607347 (E_RNA)
where:
Base-Base interactions energy: -224.292
where: short stacking energy: -82.704
Base-Backbone interact. energy: 0.884
local terms energy: -64.199313
where:
bonds (distance) C4'-P energy: -12.383
bonds (distance) P-C4' energy: -15.615
flat angles C4'-P-C4' energy: -17.307
flat angles P-C4'-P energy: -3.317
tors. eta vs tors. theta energy: -15.576
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -359.963054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.963054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.976345 (E_RNA)
where:
Base-Base interactions energy: -254.765
where: short stacking energy: -98.918
Base-Backbone interact. energy: -0.033
local terms energy: -105.178517
where:
bonds (distance) C4'-P energy: -20.283
bonds (distance) P-C4' energy: -22.272
flat angles C4'-P-C4' energy: -19.432
flat angles P-C4'-P energy: -17.318
tors. eta vs tors. theta energy: -25.873
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: 3
=====================================
Write number: 462
Temperature: 0.964286
Total energy: -338.102742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.102742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.360390 (E_RNA)
where:
Base-Base interactions energy: -236.027
where: short stacking energy: -92.008
Base-Backbone interact. energy: 0.344
local terms energy: -102.677920
where:
bonds (distance) C4'-P energy: -19.954
bonds (distance) P-C4' energy: -19.860
flat angles C4'-P-C4' energy: -23.697
flat angles P-C4'-P energy: -14.636
tors. eta vs tors. theta energy: -24.531
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: 7
=====================================
Write number: 462
Temperature: 1.028571
Total energy: -336.082275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.082275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.178816 (E_RNA)
where:
Base-Base interactions energy: -240.987
where: short stacking energy: -86.536
Base-Backbone interact. energy: 0.108
local terms energy: -95.300398
where:
bonds (distance) C4'-P energy: -19.169
bonds (distance) P-C4' energy: -19.735
flat angles C4'-P-C4' energy: -21.781
flat angles P-C4'-P energy: -12.794
tors. eta vs tors. theta energy: -21.822
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 462
Temperature: 1.092857
Total energy: -337.729423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.729423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.744466 (E_RNA)
where:
Base-Base interactions energy: -245.127
where: short stacking energy: -99.432
Base-Backbone interact. energy: 0.688
local terms energy: -93.305390
where:
bonds (distance) C4'-P energy: -20.936
bonds (distance) P-C4' energy: -19.963
flat angles C4'-P-C4' energy: -22.240
flat angles P-C4'-P energy: -7.126
tors. eta vs tors. theta energy: -23.040
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 462
Temperature: 1.157143
Total energy: -298.316944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.316944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.455704 (E_RNA)
where:
Base-Base interactions energy: -205.390
where: short stacking energy: -77.063
Base-Backbone interact. energy: -0.743
local terms energy: -92.322639
where:
bonds (distance) C4'-P energy: -21.600
bonds (distance) P-C4' energy: -21.898
flat angles C4'-P-C4' energy: -19.768
flat angles P-C4'-P energy: -10.183
tors. eta vs tors. theta energy: -18.874
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 462
Temperature: 1.221429
Total energy: -306.954437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.954437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.082465 (E_RNA)
where:
Base-Base interactions energy: -217.751
where: short stacking energy: -77.496
Base-Backbone interact. energy: -0.574
local terms energy: -88.757332
where:
bonds (distance) C4'-P energy: -19.462
bonds (distance) P-C4' energy: -18.660
flat angles C4'-P-C4' energy: -15.821
flat angles P-C4'-P energy: -10.435
tors. eta vs tors. theta energy: -24.379
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 462
Temperature: 1.285714
Total energy: -294.147329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.147329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.185219 (E_RNA)
where:
Base-Base interactions energy: -212.122
where: short stacking energy: -84.008
Base-Backbone interact. energy: 0.636
local terms energy: -82.699175
where:
bonds (distance) C4'-P energy: -16.068
bonds (distance) P-C4' energy: -12.607
flat angles C4'-P-C4' energy: -20.235
flat angles P-C4'-P energy: -14.154
tors. eta vs tors. theta energy: -19.635
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: 5
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -282.776356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.776356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.014817 (E_RNA)
where:
Base-Base interactions energy: -201.233
where: short stacking energy: -74.321
Base-Backbone interact. energy: 1.488
local terms energy: -83.270147
where:
bonds (distance) C4'-P energy: -16.258
bonds (distance) P-C4' energy: -15.772
flat angles C4'-P-C4' energy: -21.854
flat angles P-C4'-P energy: -7.989
tors. eta vs tors. theta energy: -21.397
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -358.723527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.723527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.736981 (E_RNA)
where:
Base-Base interactions energy: -258.524
where: short stacking energy: -100.448
Base-Backbone interact. energy: 1.173
local terms energy: -101.386539
where:
bonds (distance) C4'-P energy: -19.736
bonds (distance) P-C4' energy: -21.098
flat angles C4'-P-C4' energy: -19.602
flat angles P-C4'-P energy: -14.810
tors. eta vs tors. theta energy: -26.140
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: 7
=====================================
Write number: 463
Temperature: 0.964286
Total energy: -346.089201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.089201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.366448 (E_RNA)
where:
Base-Base interactions energy: -249.039
where: short stacking energy: -97.070
Base-Backbone interact. energy: -0.261
local terms energy: -97.066318
where:
bonds (distance) C4'-P energy: -20.151
bonds (distance) P-C4' energy: -20.739
flat angles C4'-P-C4' energy: -18.412
flat angles P-C4'-P energy: -12.690
tors. eta vs tors. theta energy: -25.074
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 463
Temperature: 1.028571
Total energy: -336.949560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.949560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.137880 (E_RNA)
where:
Base-Base interactions energy: -246.152
where: short stacking energy: -94.888
Base-Backbone interact. energy: 2.285
local terms energy: -93.271647
where:
bonds (distance) C4'-P energy: -18.578
bonds (distance) P-C4' energy: -17.094
flat angles C4'-P-C4' energy: -18.752
flat angles P-C4'-P energy: -15.834
tors. eta vs tors. theta energy: -23.013
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 463
Temperature: 1.092857
Total energy: -323.288290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.288290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.364320 (E_RNA)
where:
Base-Base interactions energy: -233.640
where: short stacking energy: -88.892
Base-Backbone interact. energy: 0.301
local terms energy: -90.025376
where:
bonds (distance) C4'-P energy: -16.256
bonds (distance) P-C4' energy: -18.845
flat angles C4'-P-C4' energy: -19.690
flat angles P-C4'-P energy: -15.131
tors. eta vs tors. theta energy: -20.103
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 463
Temperature: 1.157143
Total energy: -309.447272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.447272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.448594 (E_RNA)
where:
Base-Base interactions energy: -216.059
where: short stacking energy: -87.995
Base-Backbone interact. energy: -0.595
local terms energy: -92.794946
where:
bonds (distance) C4'-P energy: -15.803
bonds (distance) P-C4' energy: -17.338
flat angles C4'-P-C4' energy: -22.026
flat angles P-C4'-P energy: -16.371
tors. eta vs tors. theta energy: -21.256
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: 8
=====================================
Write number: 463
Temperature: 1.221429
Total energy: -307.341144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.341144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.376695 (E_RNA)
where:
Base-Base interactions energy: -226.778
where: short stacking energy: -93.135
Base-Backbone interact. energy: 1.709
local terms energy: -82.307779
where:
bonds (distance) C4'-P energy: -8.013
bonds (distance) P-C4' energy: -17.050
flat angles C4'-P-C4' energy: -19.051
flat angles P-C4'-P energy: -16.233
tors. eta vs tors. theta energy: -21.960
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 463
Temperature: 1.285714
Total energy: -286.185288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.185288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.387196 (E_RNA)
where:
Base-Base interactions energy: -210.088
where: short stacking energy: -73.447
Base-Backbone interact. energy: -0.440
local terms energy: -75.859105
where:
bonds (distance) C4'-P energy: -13.203
bonds (distance) P-C4' energy: -17.935
flat angles C4'-P-C4' energy: -12.171
flat angles P-C4'-P energy: -14.869
tors. eta vs tors. theta energy: -17.681
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: 5
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -297.284763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.284763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.586092 (E_RNA)
where:
Base-Base interactions energy: -216.460
where: short stacking energy: -86.645
Base-Backbone interact. energy: -0.687
local terms energy: -80.439025
where:
bonds (distance) C4'-P energy: -16.194
bonds (distance) P-C4' energy: -15.288
flat angles C4'-P-C4' energy: -17.262
flat angles P-C4'-P energy: -10.890
tors. eta vs tors. theta energy: -20.806
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: 464
Temperature: 0.900000
Total energy: -358.303125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.303125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.333510 (E_RNA)
where:
Base-Base interactions energy: -259.547
where: short stacking energy: -106.102
Base-Backbone interact. energy: -0.521
local terms energy: -98.265639
where:
bonds (distance) C4'-P energy: -17.981
bonds (distance) P-C4' energy: -16.689
flat angles C4'-P-C4' energy: -23.382
flat angles P-C4'-P energy: -14.017
tors. eta vs tors. theta energy: -26.196
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 464
Temperature: 0.964286
Total energy: -344.975958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.975958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.127301 (E_RNA)
where:
Base-Base interactions energy: -253.244
where: short stacking energy: -100.496
Base-Backbone interact. energy: -0.105
local terms energy: -91.778420
where:
bonds (distance) C4'-P energy: -17.417
bonds (distance) P-C4' energy: -18.686
flat angles C4'-P-C4' energy: -20.123
flat angles P-C4'-P energy: -13.344
tors. eta vs tors. theta energy: -22.208
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: 3
=====================================
Write number: 464
Temperature: 1.028571
Total energy: -344.106263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.106263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.280996 (E_RNA)
where:
Base-Base interactions energy: -252.896
where: short stacking energy: -97.699
Base-Backbone interact. energy: 2.177
local terms energy: -93.562614
where:
bonds (distance) C4'-P energy: -20.026
bonds (distance) P-C4' energy: -16.812
flat angles C4'-P-C4' energy: -22.233
flat angles P-C4'-P energy: -8.674
tors. eta vs tors. theta energy: -25.817
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: 2
=====================================
Write number: 464
Temperature: 1.092857
Total energy: -313.652979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.652979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.982730 (E_RNA)
where:
Base-Base interactions energy: -225.690
where: short stacking energy: -89.911
Base-Backbone interact. energy: -0.608
local terms energy: -87.684593
where:
bonds (distance) C4'-P energy: -15.312
bonds (distance) P-C4' energy: -17.039
flat angles C4'-P-C4' energy: -20.929
flat angles P-C4'-P energy: -15.718
tors. eta vs tors. theta energy: -18.687
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 464
Temperature: 1.157143
Total energy: -307.075738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.075738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.094666 (E_RNA)
where:
Base-Base interactions energy: -210.592
where: short stacking energy: -86.689
Base-Backbone interact. energy: -0.198
local terms energy: -96.304637
where:
bonds (distance) C4'-P energy: -17.523
bonds (distance) P-C4' energy: -19.697
flat angles C4'-P-C4' energy: -23.060
flat angles P-C4'-P energy: -15.279
tors. eta vs tors. theta energy: -20.745
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 464
Temperature: 1.221429
Total energy: -306.371589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.371589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.604452 (E_RNA)
where:
Base-Base interactions energy: -220.886
where: short stacking energy: -88.885
Base-Backbone interact. energy: -0.120
local terms energy: -85.598339
where:
bonds (distance) C4'-P energy: -14.531
bonds (distance) P-C4' energy: -19.233
flat angles C4'-P-C4' energy: -15.314
flat angles P-C4'-P energy: -16.625
tors. eta vs tors. theta energy: -19.895
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 464
Temperature: 1.285714
Total energy: -294.603199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.603199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.723727 (E_RNA)
where:
Base-Base interactions energy: -203.560
where: short stacking energy: -73.983
Base-Backbone interact. energy: -0.380
local terms energy: -90.784461
where:
bonds (distance) C4'-P energy: -20.012
bonds (distance) P-C4' energy: -18.700
flat angles C4'-P-C4' energy: -17.944
flat angles P-C4'-P energy: -12.783
tors. eta vs tors. theta energy: -21.346
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -289.349410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.349410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.397567 (E_RNA)
where:
Base-Base interactions energy: -195.642
where: short stacking energy: -75.249
Base-Backbone interact. energy: -0.718
local terms energy: -93.037991
where:
bonds (distance) C4'-P energy: -20.527
bonds (distance) P-C4' energy: -16.606
flat angles C4'-P-C4' energy: -18.985
flat angles P-C4'-P energy: -13.855
tors. eta vs tors. theta energy: -23.065
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: 465
Temperature: 0.900000
Total energy: -351.009114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.009114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.056187 (E_RNA)
where:
Base-Base interactions energy: -248.829
where: short stacking energy: -100.964
Base-Backbone interact. energy: 0.929
local terms energy: -103.156154
where:
bonds (distance) C4'-P energy: -20.093
bonds (distance) P-C4' energy: -15.846
flat angles C4'-P-C4' energy: -20.621
flat angles P-C4'-P energy: -20.300
tors. eta vs tors. theta energy: -26.297
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: 3
=====================================
Write number: 465
Temperature: 0.964286
Total energy: -346.420307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.420307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.493972 (E_RNA)
where:
Base-Base interactions energy: -245.908
where: short stacking energy: -95.638
Base-Backbone interact. energy: 0.005
local terms energy: -100.590563
where:
bonds (distance) C4'-P energy: -20.936
bonds (distance) P-C4' energy: -18.977
flat angles C4'-P-C4' energy: -21.364
flat angles P-C4'-P energy: -13.711
tors. eta vs tors. theta energy: -25.602
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 465
Temperature: 1.028571
Total energy: -331.325031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.325031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.330749 (E_RNA)
where:
Base-Base interactions energy: -242.013
where: short stacking energy: -85.565
Base-Backbone interact. energy: -0.576
local terms energy: -88.741182
where:
bonds (distance) C4'-P energy: -19.526
bonds (distance) P-C4' energy: -15.869
flat angles C4'-P-C4' energy: -16.220
flat angles P-C4'-P energy: -14.274
tors. eta vs tors. theta energy: -22.852
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: 2
=====================================
Write number: 465
Temperature: 1.092857
Total energy: -317.136808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.136808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.164530 (E_RNA)
where:
Base-Base interactions energy: -225.485
where: short stacking energy: -90.603
Base-Backbone interact. energy: -0.231
local terms energy: -91.449026
where:
bonds (distance) C4'-P energy: -22.460
bonds (distance) P-C4' energy: -18.867
flat angles C4'-P-C4' energy: -18.859
flat angles P-C4'-P energy: -10.988
tors. eta vs tors. theta energy: -20.274
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 465
Temperature: 1.157143
Total energy: -306.469878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.469878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.590908 (E_RNA)
where:
Base-Base interactions energy: -207.908
where: short stacking energy: -74.353
Base-Backbone interact. energy: -0.649
local terms energy: -98.033952
where:
bonds (distance) C4'-P energy: -19.474
bonds (distance) P-C4' energy: -20.374
flat angles C4'-P-C4' energy: -22.112
flat angles P-C4'-P energy: -15.511
tors. eta vs tors. theta energy: -20.562
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: 5
=====================================
Write number: 465
Temperature: 1.221429
Total energy: -304.171311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.171311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.334273 (E_RNA)
where:
Base-Base interactions energy: -219.463
where: short stacking energy: -83.209
Base-Backbone interact. energy: -0.927
local terms energy: -83.944126
where:
bonds (distance) C4'-P energy: -13.266
bonds (distance) P-C4' energy: -12.654
flat angles C4'-P-C4' energy: -21.370
flat angles P-C4'-P energy: -13.526
tors. eta vs tors. theta energy: -23.128
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 465
Temperature: 1.285714
Total energy: -312.877284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.877284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.977161 (E_RNA)
where:
Base-Base interactions energy: -214.965
where: short stacking energy: -88.529
Base-Backbone interact. energy: -1.392
local terms energy: -96.620130
where:
bonds (distance) C4'-P energy: -16.499
bonds (distance) P-C4' energy: -21.308
flat angles C4'-P-C4' energy: -19.607
flat angles P-C4'-P energy: -14.024
tors. eta vs tors. theta energy: -25.182
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: 8, replica: 4
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -291.612502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.612502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.922122 (E_RNA)
where:
Base-Base interactions energy: -212.813
where: short stacking energy: -79.904
Base-Backbone interact. energy: -0.432
local terms energy: -78.676602
where:
bonds (distance) C4'-P energy: -18.843
bonds (distance) P-C4' energy: -18.201
flat angles C4'-P-C4' energy: -15.568
flat angles P-C4'-P energy: -8.744
tors. eta vs tors. theta energy: -17.321
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: 466
Temperature: 0.900000
Total energy: -358.188312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.188312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.201900 (E_RNA)
where:
Base-Base interactions energy: -253.546
where: short stacking energy: -97.529
Base-Backbone interact. energy: 1.978
local terms energy: -106.633549
where:
bonds (distance) C4'-P energy: -21.210
bonds (distance) P-C4' energy: -21.027
flat angles C4'-P-C4' energy: -22.319
flat angles P-C4'-P energy: -16.522
tors. eta vs tors. theta energy: -25.555
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: 466
Temperature: 0.964286
Total energy: -342.650099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.650099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.836044 (E_RNA)
where:
Base-Base interactions energy: -246.929
where: short stacking energy: -97.145
Base-Backbone interact. energy: -0.730
local terms energy: -95.177283
where:
bonds (distance) C4'-P energy: -15.461
bonds (distance) P-C4' energy: -18.748
flat angles C4'-P-C4' energy: -18.085
flat angles P-C4'-P energy: -16.554
tors. eta vs tors. theta energy: -26.328
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: 7
=====================================
Write number: 466
Temperature: 1.028571
Total energy: -318.073724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.073724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.198318 (E_RNA)
where:
Base-Base interactions energy: -224.427
where: short stacking energy: -83.609
Base-Backbone interact. energy: -0.373
local terms energy: -93.398557
where:
bonds (distance) C4'-P energy: -16.957
bonds (distance) P-C4' energy: -19.660
flat angles C4'-P-C4' energy: -18.088
flat angles P-C4'-P energy: -12.970
tors. eta vs tors. theta energy: -25.723
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 466
Temperature: 1.092857
Total energy: -318.531930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.531930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.649457 (E_RNA)
where:
Base-Base interactions energy: -228.077
where: short stacking energy: -89.232
Base-Backbone interact. energy: -0.988
local terms energy: -89.584597
where:
bonds (distance) C4'-P energy: -19.243
bonds (distance) P-C4' energy: -17.261
flat angles C4'-P-C4' energy: -20.648
flat angles P-C4'-P energy: -11.029
tors. eta vs tors. theta energy: -21.404
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 466
Temperature: 1.157143
Total energy: -312.217311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.217311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.480521 (E_RNA)
where:
Base-Base interactions energy: -222.627
where: short stacking energy: -89.412
Base-Backbone interact. energy: -0.640
local terms energy: -89.214154
where:
bonds (distance) C4'-P energy: -13.693
bonds (distance) P-C4' energy: -17.921
flat angles C4'-P-C4' energy: -17.282
flat angles P-C4'-P energy: -14.218
tors. eta vs tors. theta energy: -26.100
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 466
Temperature: 1.221429
Total energy: -310.076672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.076672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.176851 (E_RNA)
where:
Base-Base interactions energy: -228.938
where: short stacking energy: -88.208
Base-Backbone interact. energy: 0.185
local terms energy: -81.423999
where:
bonds (distance) C4'-P energy: -14.342
bonds (distance) P-C4' energy: -18.029
flat angles C4'-P-C4' energy: -15.707
flat angles P-C4'-P energy: -15.090
tors. eta vs tors. theta energy: -18.258
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: 466
Temperature: 1.285714
Total energy: -285.302511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.302511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.578470 (E_RNA)
where:
Base-Base interactions energy: -210.120
where: short stacking energy: -82.123
Base-Backbone interact. energy: 0.507
local terms energy: -75.965872
where:
bonds (distance) C4'-P energy: -14.203
bonds (distance) P-C4' energy: -9.463
flat angles C4'-P-C4' energy: -17.406
flat angles P-C4'-P energy: -13.360
tors. eta vs tors. theta energy: -21.534
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: 8
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -286.230275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.230275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.330827 (E_RNA)
where:
Base-Base interactions energy: -211.332
where: short stacking energy: -79.790
Base-Backbone interact. energy: -0.488
local terms energy: -74.511212
where:
bonds (distance) C4'-P energy: -15.294
bonds (distance) P-C4' energy: -11.183
flat angles C4'-P-C4' energy: -15.957
flat angles P-C4'-P energy: -13.572
tors. eta vs tors. theta energy: -18.505
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: 1, replica: 1
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -353.694607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.694607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.782440 (E_RNA)
where:
Base-Base interactions energy: -252.410
where: short stacking energy: -94.497
Base-Backbone interact. energy: 3.215
local terms energy: -104.587838
where:
bonds (distance) C4'-P energy: -20.428
bonds (distance) P-C4' energy: -16.915
flat angles C4'-P-C4' energy: -24.198
flat angles P-C4'-P energy: -16.307
tors. eta vs tors. theta energy: -26.740
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: 467
Temperature: 0.964286
Total energy: -344.683393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.683393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.733903 (E_RNA)
where:
Base-Base interactions energy: -248.524
where: short stacking energy: -98.992
Base-Backbone interact. energy: -0.730
local terms energy: -95.479915
where:
bonds (distance) C4'-P energy: -18.337
bonds (distance) P-C4' energy: -20.622
flat angles C4'-P-C4' energy: -22.150
flat angles P-C4'-P energy: -12.150
tors. eta vs tors. theta energy: -22.221
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 467
Temperature: 1.028571
Total energy: -332.790851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.790851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.823207 (E_RNA)
where:
Base-Base interactions energy: -236.305
where: short stacking energy: -96.902
Base-Backbone interact. energy: -0.497
local terms energy: -96.021568
where:
bonds (distance) C4'-P energy: -19.073
bonds (distance) P-C4' energy: -20.613
flat angles C4'-P-C4' energy: -18.010
flat angles P-C4'-P energy: -13.964
tors. eta vs tors. theta energy: -24.361
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 467
Temperature: 1.092857
Total energy: -320.293113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.293113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.434337 (E_RNA)
where:
Base-Base interactions energy: -235.068
where: short stacking energy: -92.142
Base-Backbone interact. energy: -0.194
local terms energy: -85.172241
where:
bonds (distance) C4'-P energy: -19.008
bonds (distance) P-C4' energy: -14.387
flat angles C4'-P-C4' energy: -18.992
flat angles P-C4'-P energy: -10.158
tors. eta vs tors. theta energy: -22.627
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 467
Temperature: 1.157143
Total energy: -327.105837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.105837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.183092 (E_RNA)
where:
Base-Base interactions energy: -230.871
where: short stacking energy: -93.227
Base-Backbone interact. energy: 0.018
local terms energy: -96.330422
where:
bonds (distance) C4'-P energy: -16.152
bonds (distance) P-C4' energy: -22.028
flat angles C4'-P-C4' energy: -18.871
flat angles P-C4'-P energy: -15.520
tors. eta vs tors. theta energy: -23.758
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: 467
Temperature: 1.221429
Total energy: -305.927313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.927313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.298213 (E_RNA)
where:
Base-Base interactions energy: -226.411
where: short stacking energy: -87.031
Base-Backbone interact. energy: -0.428
local terms energy: -79.459854
where:
bonds (distance) C4'-P energy: -11.948
bonds (distance) P-C4' energy: -21.302
flat angles C4'-P-C4' energy: -18.299
flat angles P-C4'-P energy: -6.679
tors. eta vs tors. theta energy: -21.232
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: 4
=====================================
Write number: 467
Temperature: 1.285714
Total energy: -304.102746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.102746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.389576 (E_RNA)
where:
Base-Base interactions energy: -217.387
where: short stacking energy: -83.983
Base-Backbone interact. energy: -0.755
local terms energy: -86.247830
where:
bonds (distance) C4'-P energy: -9.560
bonds (distance) P-C4' energy: -22.430
flat angles C4'-P-C4' energy: -18.373
flat angles P-C4'-P energy: -12.585
tors. eta vs tors. theta energy: -23.300
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: 8
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -279.054838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.054838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.288920 (E_RNA)
where:
Base-Base interactions energy: -207.725
where: short stacking energy: -75.720
Base-Backbone interact. energy: -0.386
local terms energy: -71.177713
where:
bonds (distance) C4'-P energy: -11.192
bonds (distance) P-C4' energy: -13.463
flat angles C4'-P-C4' energy: -18.420
flat angles P-C4'-P energy: -11.804
tors. eta vs tors. theta energy: -16.300
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -349.880761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.880761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.303036 (E_RNA)
where:
Base-Base interactions energy: -257.122
where: short stacking energy: -108.195
Base-Backbone interact. energy: 1.156
local terms energy: -94.336886
where:
bonds (distance) C4'-P energy: -17.688
bonds (distance) P-C4' energy: -16.899
flat angles C4'-P-C4' energy: -22.721
flat angles P-C4'-P energy: -11.916
tors. eta vs tors. theta energy: -25.113
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: 2, replica: 3
=====================================
Write number: 468
Temperature: 0.964286
Total energy: -344.842376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.842376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.949248 (E_RNA)
where:
Base-Base interactions energy: -240.504
where: short stacking energy: -97.963
Base-Backbone interact. energy: -0.229
local terms energy: -104.217075
where:
bonds (distance) C4'-P energy: -19.797
bonds (distance) P-C4' energy: -19.745
flat angles C4'-P-C4' energy: -20.501
flat angles P-C4'-P energy: -18.842
tors. eta vs tors. theta energy: -25.333
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: 7
=====================================
Write number: 468
Temperature: 1.028571
Total energy: -330.206812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.206812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.282132 (E_RNA)
where:
Base-Base interactions energy: -235.624
where: short stacking energy: -97.840
Base-Backbone interact. energy: -0.624
local terms energy: -94.034085
where:
bonds (distance) C4'-P energy: -14.732
bonds (distance) P-C4' energy: -21.003
flat angles C4'-P-C4' energy: -16.789
flat angles P-C4'-P energy: -15.727
tors. eta vs tors. theta energy: -25.783
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 468
Temperature: 1.092857
Total energy: -331.064088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.064088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.170816 (E_RNA)
where:
Base-Base interactions energy: -242.022
where: short stacking energy: -104.939
Base-Backbone interact. energy: -1.057
local terms energy: -88.092089
where:
bonds (distance) C4'-P energy: -19.356
bonds (distance) P-C4' energy: -16.328
flat angles C4'-P-C4' energy: -12.605
flat angles P-C4'-P energy: -16.832
tors. eta vs tors. theta energy: -22.971
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: 468
Temperature: 1.157143
Total energy: -319.457945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.457945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.535223 (E_RNA)
where:
Base-Base interactions energy: -235.497
where: short stacking energy: -95.261
Base-Backbone interact. energy: -1.211
local terms energy: -82.827421
where:
bonds (distance) C4'-P energy: -14.262
bonds (distance) P-C4' energy: -18.222
flat angles C4'-P-C4' energy: -15.311
flat angles P-C4'-P energy: -12.937
tors. eta vs tors. theta energy: -22.095
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: 468
Temperature: 1.221429
Total energy: -302.851269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.851269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.932543 (E_RNA)
where:
Base-Base interactions energy: -221.308
where: short stacking energy: -86.250
Base-Backbone interact. energy: 5.027
local terms energy: -86.652502
where:
bonds (distance) C4'-P energy: -18.175
bonds (distance) P-C4' energy: -15.314
flat angles C4'-P-C4' energy: -19.849
flat angles P-C4'-P energy: -11.627
tors. eta vs tors. theta energy: -21.688
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 468
Temperature: 1.285714
Total energy: -307.465789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.465789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.536413 (E_RNA)
where:
Base-Base interactions energy: -213.779
where: short stacking energy: -82.274
Base-Backbone interact. energy: -0.282
local terms energy: -93.475035
where:
bonds (distance) C4'-P energy: -18.671
bonds (distance) P-C4' energy: -19.233
flat angles C4'-P-C4' energy: -20.514
flat angles P-C4'-P energy: -12.815
tors. eta vs tors. theta energy: -22.242
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: 4
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -279.864652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.864652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.882055 (E_RNA)
where:
Base-Base interactions energy: -207.225
where: short stacking energy: -79.850
Base-Backbone interact. energy: -0.892
local terms energy: -71.764404
where:
bonds (distance) C4'-P energy: -13.626
bonds (distance) P-C4' energy: -12.206
flat angles C4'-P-C4' energy: -21.590
flat angles P-C4'-P energy: -9.524
tors. eta vs tors. theta energy: -14.819
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: 1, replica: 1
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -357.092142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.092142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.402055 (E_RNA)
where:
Base-Base interactions energy: -258.089
where: short stacking energy: -105.628
Base-Backbone interact. energy: 1.140
local terms energy: -100.452929
where:
bonds (distance) C4'-P energy: -20.569
bonds (distance) P-C4' energy: -22.029
flat angles C4'-P-C4' energy: -22.367
flat angles P-C4'-P energy: -11.778
tors. eta vs tors. theta energy: -23.710
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 469
Temperature: 0.964286
Total energy: -353.754299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.754299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.973078 (E_RNA)
where:
Base-Base interactions energy: -252.705
where: short stacking energy: -103.016
Base-Backbone interact. energy: 0.082
local terms energy: -101.350496
where:
bonds (distance) C4'-P energy: -15.742
bonds (distance) P-C4' energy: -19.845
flat angles C4'-P-C4' energy: -22.066
flat angles P-C4'-P energy: -16.295
tors. eta vs tors. theta energy: -27.401
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 469
Temperature: 1.028571
Total energy: -337.862133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.862133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.071597 (E_RNA)
where:
Base-Base interactions energy: -243.911
where: short stacking energy: -99.165
Base-Backbone interact. energy: -0.590
local terms energy: -93.571137
where:
bonds (distance) C4'-P energy: -16.561
bonds (distance) P-C4' energy: -16.181
flat angles C4'-P-C4' energy: -20.963
flat angles P-C4'-P energy: -13.531
tors. eta vs tors. theta energy: -26.335
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 469
Temperature: 1.092857
Total energy: -324.420551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.420551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.434116 (E_RNA)
where:
Base-Base interactions energy: -234.899
where: short stacking energy: -90.232
Base-Backbone interact. energy: -0.236
local terms energy: -89.299010
where:
bonds (distance) C4'-P energy: -12.583
bonds (distance) P-C4' energy: -20.975
flat angles C4'-P-C4' energy: -21.938
flat angles P-C4'-P energy: -12.334
tors. eta vs tors. theta energy: -21.468
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 469
Temperature: 1.157143
Total energy: -326.746742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.746742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.758316 (E_RNA)
where:
Base-Base interactions energy: -228.822
where: short stacking energy: -83.610
Base-Backbone interact. energy: -0.512
local terms energy: -97.424896
where:
bonds (distance) C4'-P energy: -21.396
bonds (distance) P-C4' energy: -18.758
flat angles C4'-P-C4' energy: -20.789
flat angles P-C4'-P energy: -12.867
tors. eta vs tors. theta energy: -23.615
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: 469
Temperature: 1.221429
Total energy: -300.356502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.356502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.441572 (E_RNA)
where:
Base-Base interactions energy: -211.379
where: short stacking energy: -84.171
Base-Backbone interact. energy: -1.030
local terms energy: -88.031679
where:
bonds (distance) C4'-P energy: -19.665
bonds (distance) P-C4' energy: -15.725
flat angles C4'-P-C4' energy: -18.123
flat angles P-C4'-P energy: -15.806
tors. eta vs tors. theta energy: -18.713
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: 8
=====================================
Write number: 469
Temperature: 1.285714
Total energy: -290.880163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.880163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.254163 (E_RNA)
where:
Base-Base interactions energy: -208.717
where: short stacking energy: -85.327
Base-Backbone interact. energy: -0.555
local terms energy: -81.982665
where:
bonds (distance) C4'-P energy: -11.312
bonds (distance) P-C4' energy: -14.505
flat angles C4'-P-C4' energy: -16.851
flat angles P-C4'-P energy: -14.324
tors. eta vs tors. theta energy: -24.990
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -292.940150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.940150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.592319 (E_RNA)
where:
Base-Base interactions energy: -206.909
where: short stacking energy: -83.946
Base-Backbone interact. energy: -0.617
local terms energy: -86.067086
where:
bonds (distance) C4'-P energy: -14.356
bonds (distance) P-C4' energy: -16.240
flat angles C4'-P-C4' energy: -17.947
flat angles P-C4'-P energy: -16.879
tors. eta vs tors. theta energy: -20.645
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -354.151120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.151120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.203121 (E_RNA)
where:
Base-Base interactions energy: -248.155
where: short stacking energy: -98.921
Base-Backbone interact. energy: 0.406
local terms energy: -106.454128
where:
bonds (distance) C4'-P energy: -22.969
bonds (distance) P-C4' energy: -19.011
flat angles C4'-P-C4' energy: -21.842
flat angles P-C4'-P energy: -13.992
tors. eta vs tors. theta energy: -28.640
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: 1
=====================================
Write number: 470
Temperature: 0.964286
Total energy: -340.330978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.330978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.427564 (E_RNA)
where:
Base-Base interactions energy: -250.070
where: short stacking energy: -88.348
Base-Backbone interact. energy: 1.810
local terms energy: -92.167837
where:
bonds (distance) C4'-P energy: -15.352
bonds (distance) P-C4' energy: -20.374
flat angles C4'-P-C4' energy: -22.336
flat angles P-C4'-P energy: -10.934
tors. eta vs tors. theta energy: -23.171
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: 7
=====================================
Write number: 470
Temperature: 1.028571
Total energy: -338.474133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.474133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.571878 (E_RNA)
where:
Base-Base interactions energy: -251.769
where: short stacking energy: -99.656
Base-Backbone interact. energy: 0.559
local terms energy: -87.361920
where:
bonds (distance) C4'-P energy: -16.702
bonds (distance) P-C4' energy: -14.576
flat angles C4'-P-C4' energy: -19.656
flat angles P-C4'-P energy: -13.752
tors. eta vs tors. theta energy: -22.676
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 470
Temperature: 1.092857
Total energy: -314.602120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.602120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.914200 (E_RNA)
where:
Base-Base interactions energy: -228.060
where: short stacking energy: -85.998
Base-Backbone interact. energy: -0.426
local terms energy: -86.428146
where:
bonds (distance) C4'-P energy: -17.336
bonds (distance) P-C4' energy: -18.291
flat angles C4'-P-C4' energy: -21.655
flat angles P-C4'-P energy: -12.955
tors. eta vs tors. theta energy: -16.191
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: 5
=====================================
Write number: 470
Temperature: 1.157143
Total energy: -315.553552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.553552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.692242 (E_RNA)
where:
Base-Base interactions energy: -221.985
where: short stacking energy: -93.021
Base-Backbone interact. energy: -0.405
local terms energy: -93.301482
where:
bonds (distance) C4'-P energy: -18.403
bonds (distance) P-C4' energy: -22.218
flat angles C4'-P-C4' energy: -19.163
flat angles P-C4'-P energy: -13.067
tors. eta vs tors. theta energy: -20.449
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 470
Temperature: 1.221429
Total energy: -284.237171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.237171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.414331 (E_RNA)
where:
Base-Base interactions energy: -201.455
where: short stacking energy: -75.598
Base-Backbone interact. energy: -0.751
local terms energy: -82.208260
where:
bonds (distance) C4'-P energy: -17.531
bonds (distance) P-C4' energy: -14.501
flat angles C4'-P-C4' energy: -22.308
flat angles P-C4'-P energy: -13.268
tors. eta vs tors. theta energy: -14.600
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: 4
=====================================
Write number: 470
Temperature: 1.285714
Total energy: -293.351610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.351610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.586002 (E_RNA)
where:
Base-Base interactions energy: -211.563
where: short stacking energy: -85.165
Base-Backbone interact. energy: 0.367
local terms energy: -82.389901
where:
bonds (distance) C4'-P energy: -17.340
bonds (distance) P-C4' energy: -13.016
flat angles C4'-P-C4' energy: -18.803
flat angles P-C4'-P energy: -14.719
tors. eta vs tors. theta energy: -18.513
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: 8
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -270.694228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.694228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.169985 (E_RNA)
where:
Base-Base interactions energy: -191.881
where: short stacking energy: -72.640
Base-Backbone interact. energy: 1.763
local terms energy: -81.052400
where:
bonds (distance) C4'-P energy: -16.005
bonds (distance) P-C4' energy: -19.854
flat angles C4'-P-C4' energy: -15.470
flat angles P-C4'-P energy: -12.134
tors. eta vs tors. theta energy: -17.590
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -348.803473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.803473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.042386 (E_RNA)
where:
Base-Base interactions energy: -246.272
where: short stacking energy: -95.806
Base-Backbone interact. energy: -0.003
local terms energy: -102.767315
where:
bonds (distance) C4'-P energy: -19.791
bonds (distance) P-C4' energy: -21.011
flat angles C4'-P-C4' energy: -20.807
flat angles P-C4'-P energy: -16.770
tors. eta vs tors. theta energy: -24.388
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 471
Temperature: 0.964286
Total energy: -334.150769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.150769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.246305 (E_RNA)
where:
Base-Base interactions energy: -238.310
where: short stacking energy: -89.274
Base-Backbone interact. energy: -0.323
local terms energy: -95.613015
where:
bonds (distance) C4'-P energy: -15.079
bonds (distance) P-C4' energy: -22.400
flat angles C4'-P-C4' energy: -21.885
flat angles P-C4'-P energy: -13.296
tors. eta vs tors. theta energy: -22.954
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: 471
Temperature: 1.028571
Total energy: -333.843759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.843759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.886226 (E_RNA)
where:
Base-Base interactions energy: -241.539
where: short stacking energy: -92.319
Base-Backbone interact. energy: -0.040
local terms energy: -92.307216
where:
bonds (distance) C4'-P energy: -20.304
bonds (distance) P-C4' energy: -17.112
flat angles C4'-P-C4' energy: -22.292
flat angles P-C4'-P energy: -11.785
tors. eta vs tors. theta energy: -20.815
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 471
Temperature: 1.092857
Total energy: -321.925547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.925547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.944128 (E_RNA)
where:
Base-Base interactions energy: -236.114
where: short stacking energy: -92.097
Base-Backbone interact. energy: -0.210
local terms energy: -85.619877
where:
bonds (distance) C4'-P energy: -14.135
bonds (distance) P-C4' energy: -19.897
flat angles C4'-P-C4' energy: -19.896
flat angles P-C4'-P energy: -9.467
tors. eta vs tors. theta energy: -22.224
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: 5
=====================================
Write number: 471
Temperature: 1.157143
Total energy: -308.479725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.479725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.696251 (E_RNA)
where:
Base-Base interactions energy: -212.267
where: short stacking energy: -88.433
Base-Backbone interact. energy: -0.100
local terms energy: -96.329921
where:
bonds (distance) C4'-P energy: -17.916
bonds (distance) P-C4' energy: -18.075
flat angles C4'-P-C4' energy: -21.597
flat angles P-C4'-P energy: -18.540
tors. eta vs tors. theta energy: -20.202
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: 6
=====================================
Write number: 471
Temperature: 1.221429
Total energy: -305.315991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.315991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.549328 (E_RNA)
where:
Base-Base interactions energy: -219.763
where: short stacking energy: -86.365
Base-Backbone interact. energy: -0.225
local terms energy: -85.561506
where:
bonds (distance) C4'-P energy: -14.365
bonds (distance) P-C4' energy: -19.516
flat angles C4'-P-C4' energy: -20.199
flat angles P-C4'-P energy: -14.455
tors. eta vs tors. theta energy: -17.026
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: 471
Temperature: 1.285714
Total energy: -306.565960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.565960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.565960 (E_RNA)
where:
Base-Base interactions energy: -220.038
where: short stacking energy: -82.854
Base-Backbone interact. energy: -0.442
local terms energy: -86.086273
where:
bonds (distance) C4'-P energy: -15.208
bonds (distance) P-C4' energy: -19.930
flat angles C4'-P-C4' energy: -18.219
flat angles P-C4'-P energy: -9.478
tors. eta vs tors. theta energy: -23.251
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -297.048534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.048534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.158394 (E_RNA)
where:
Base-Base interactions energy: -214.836
where: short stacking energy: -82.530
Base-Backbone interact. energy: -0.700
local terms energy: -81.622118
where:
bonds (distance) C4'-P energy: -15.776
bonds (distance) P-C4' energy: -10.470
flat angles C4'-P-C4' energy: -16.307
flat angles P-C4'-P energy: -14.780
tors. eta vs tors. theta energy: -24.290
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -346.161140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.161140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.210699 (E_RNA)
where:
Base-Base interactions energy: -252.092
where: short stacking energy: -99.247
Base-Backbone interact. energy: -0.270
local terms energy: -93.848829
where:
bonds (distance) C4'-P energy: -15.962
bonds (distance) P-C4' energy: -16.685
flat angles C4'-P-C4' energy: -20.765
flat angles P-C4'-P energy: -16.197
tors. eta vs tors. theta energy: -24.240
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 472
Temperature: 0.964286
Total energy: -351.005080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.005080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.147086 (E_RNA)
where:
Base-Base interactions energy: -248.382
where: short stacking energy: -103.769
Base-Backbone interact. energy: 0.780
local terms energy: -103.545021
where:
bonds (distance) C4'-P energy: -21.319
bonds (distance) P-C4' energy: -21.174
flat angles C4'-P-C4' energy: -19.945
flat angles P-C4'-P energy: -14.850
tors. eta vs tors. theta energy: -26.256
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: 2
=====================================
Write number: 472
Temperature: 1.028571
Total energy: -326.192426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.192426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.245856 (E_RNA)
where:
Base-Base interactions energy: -230.368
where: short stacking energy: -93.093
Base-Backbone interact. energy: -0.368
local terms energy: -95.510301
where:
bonds (distance) C4'-P energy: -18.926
bonds (distance) P-C4' energy: -21.224
flat angles C4'-P-C4' energy: -20.856
flat angles P-C4'-P energy: -13.335
tors. eta vs tors. theta energy: -21.169
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: 472
Temperature: 1.092857
Total energy: -329.715678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.715678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.753360 (E_RNA)
where:
Base-Base interactions energy: -230.424
where: short stacking energy: -84.209
Base-Backbone interact. energy: 2.580
local terms energy: -101.908993
where:
bonds (distance) C4'-P energy: -20.022
bonds (distance) P-C4' energy: -23.054
flat angles C4'-P-C4' energy: -16.226
flat angles P-C4'-P energy: -19.125
tors. eta vs tors. theta energy: -23.482
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: 5
=====================================
Write number: 472
Temperature: 1.157143
Total energy: -304.594062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.594062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.893314 (E_RNA)
where:
Base-Base interactions energy: -214.640
where: short stacking energy: -85.754
Base-Backbone interact. energy: -0.501
local terms energy: -89.752638
where:
bonds (distance) C4'-P energy: -17.652
bonds (distance) P-C4' energy: -17.808
flat angles C4'-P-C4' energy: -21.146
flat angles P-C4'-P energy: -9.735
tors. eta vs tors. theta energy: -23.412
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 472
Temperature: 1.221429
Total energy: -303.875958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.875958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.084572 (E_RNA)
where:
Base-Base interactions energy: -222.955
where: short stacking energy: -91.680
Base-Backbone interact. energy: -0.487
local terms energy: -80.641794
where:
bonds (distance) C4'-P energy: -17.039
bonds (distance) P-C4' energy: -10.750
flat angles C4'-P-C4' energy: -21.364
flat angles P-C4'-P energy: -11.459
tors. eta vs tors. theta energy: -20.030
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: 4
=====================================
Write number: 472
Temperature: 1.285714
Total energy: -308.351964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.351964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.355396 (E_RNA)
where:
Base-Base interactions energy: -220.842
where: short stacking energy: -83.583
Base-Backbone interact. energy: -0.078
local terms energy: -87.435024
where:
bonds (distance) C4'-P energy: -20.473
bonds (distance) P-C4' energy: -17.972
flat angles C4'-P-C4' energy: -19.189
flat angles P-C4'-P energy: -9.927
tors. eta vs tors. theta energy: -19.875
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: 8, replica: 8
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -287.069433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.069433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.234577 (E_RNA)
where:
Base-Base interactions energy: -205.682
where: short stacking energy: -78.864
Base-Backbone interact. energy: -0.580
local terms energy: -80.972657
where:
bonds (distance) C4'-P energy: -12.263
bonds (distance) P-C4' energy: -13.639
flat angles C4'-P-C4' energy: -21.890
flat angles P-C4'-P energy: -9.607
tors. eta vs tors. theta energy: -23.573
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: 1, replica: 7
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -344.708861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.708861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.777263 (E_RNA)
where:
Base-Base interactions energy: -241.553
where: short stacking energy: -101.193
Base-Backbone interact. energy: -0.336
local terms energy: -102.888264
where:
bonds (distance) C4'-P energy: -20.974
bonds (distance) P-C4' energy: -19.728
flat angles C4'-P-C4' energy: -20.834
flat angles P-C4'-P energy: -14.854
tors. eta vs tors. theta energy: -26.499
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 473
Temperature: 0.964286
Total energy: -351.800604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.800604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.912479 (E_RNA)
where:
Base-Base interactions energy: -250.759
where: short stacking energy: -98.295
Base-Backbone interact. energy: -0.060
local terms energy: -101.092937
where:
bonds (distance) C4'-P energy: -19.032
bonds (distance) P-C4' energy: -20.128
flat angles C4'-P-C4' energy: -22.300
flat angles P-C4'-P energy: -14.294
tors. eta vs tors. theta energy: -25.339
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: 2
=====================================
Write number: 473
Temperature: 1.028571
Total energy: -328.877345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.877345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.012987 (E_RNA)
where:
Base-Base interactions energy: -231.019
where: short stacking energy: -100.905
Base-Backbone interact. energy: -0.478
local terms energy: -97.515923
where:
bonds (distance) C4'-P energy: -17.398
bonds (distance) P-C4' energy: -18.631
flat angles C4'-P-C4' energy: -20.800
flat angles P-C4'-P energy: -15.581
tors. eta vs tors. theta energy: -25.106
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 473
Temperature: 1.092857
Total energy: -336.084973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.084973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.207028 (E_RNA)
where:
Base-Base interactions energy: -246.988
where: short stacking energy: -95.772
Base-Backbone interact. energy: 0.291
local terms energy: -89.509805
where:
bonds (distance) C4'-P energy: -17.810
bonds (distance) P-C4' energy: -18.890
flat angles C4'-P-C4' energy: -18.610
flat angles P-C4'-P energy: -10.806
tors. eta vs tors. theta energy: -23.393
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: 473
Temperature: 1.157143
Total energy: -302.480798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.480798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.571104 (E_RNA)
where:
Base-Base interactions energy: -216.690
where: short stacking energy: -83.276
Base-Backbone interact. energy: -0.410
local terms energy: -85.470700
where:
bonds (distance) C4'-P energy: -15.111
bonds (distance) P-C4' energy: -19.118
flat angles C4'-P-C4' energy: -16.419
flat angles P-C4'-P energy: -13.581
tors. eta vs tors. theta energy: -21.241
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: 4
=====================================
Write number: 473
Temperature: 1.221429
Total energy: -291.008558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.008558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.195390 (E_RNA)
where:
Base-Base interactions energy: -211.354
where: short stacking energy: -74.380
Base-Backbone interact. energy: -0.514
local terms energy: -79.327565
where:
bonds (distance) C4'-P energy: -18.641
bonds (distance) P-C4' energy: -17.909
flat angles C4'-P-C4' energy: -20.531
flat angles P-C4'-P energy: -3.580
tors. eta vs tors. theta energy: -18.665
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: 6
=====================================
Write number: 473
Temperature: 1.285714
Total energy: -293.540497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.540497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.649774 (E_RNA)
where:
Base-Base interactions energy: -216.200
where: short stacking energy: -82.083
Base-Backbone interact. energy: 2.239
local terms energy: -79.688241
where:
bonds (distance) C4'-P energy: -12.409
bonds (distance) P-C4' energy: -18.041
flat angles C4'-P-C4' energy: -18.586
flat angles P-C4'-P energy: -12.330
tors. eta vs tors. theta energy: -18.322
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -297.155505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.155505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.258531 (E_RNA)
where:
Base-Base interactions energy: -215.660
where: short stacking energy: -81.338
Base-Backbone interact. energy: -0.464
local terms energy: -81.133846
where:
bonds (distance) C4'-P energy: -16.372
bonds (distance) P-C4' energy: -16.023
flat angles C4'-P-C4' energy: -14.877
flat angles P-C4'-P energy: -15.069
tors. eta vs tors. theta energy: -18.793
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -346.771347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.771347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.985019 (E_RNA)
where:
Base-Base interactions energy: -243.739
where: short stacking energy: -99.547
Base-Backbone interact. energy: -0.409
local terms energy: -102.836705
where:
bonds (distance) C4'-P energy: -14.698
bonds (distance) P-C4' energy: -21.441
flat angles C4'-P-C4' energy: -21.824
flat angles P-C4'-P energy: -16.870
tors. eta vs tors. theta energy: -28.005
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: 2, replica: 3
=====================================
Write number: 474
Temperature: 0.964286
Total energy: -345.086553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.086553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.095299 (E_RNA)
where:
Base-Base interactions energy: -245.217
where: short stacking energy: -97.690
Base-Backbone interact. energy: 0.311
local terms energy: -100.189055
where:
bonds (distance) C4'-P energy: -20.768
bonds (distance) P-C4' energy: -14.514
flat angles C4'-P-C4' energy: -20.934
flat angles P-C4'-P energy: -17.331
tors. eta vs tors. theta energy: -26.642
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: 2
=====================================
Write number: 474
Temperature: 1.028571
Total energy: -325.943421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.943421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.052510 (E_RNA)
where:
Base-Base interactions energy: -230.342
where: short stacking energy: -92.764
Base-Backbone interact. energy: -0.543
local terms energy: -95.168190
where:
bonds (distance) C4'-P energy: -16.572
bonds (distance) P-C4' energy: -21.091
flat angles C4'-P-C4' energy: -19.184
flat angles P-C4'-P energy: -15.285
tors. eta vs tors. theta energy: -23.037
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: 1
=====================================
Write number: 474
Temperature: 1.092857
Total energy: -333.620141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.620141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.895097 (E_RNA)
where:
Base-Base interactions energy: -243.550
where: short stacking energy: -88.042
Base-Backbone interact. energy: -0.225
local terms energy: -90.119566
where:
bonds (distance) C4'-P energy: -14.982
bonds (distance) P-C4' energy: -16.847
flat angles C4'-P-C4' energy: -19.353
flat angles P-C4'-P energy: -16.697
tors. eta vs tors. theta energy: -22.240
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 474
Temperature: 1.157143
Total energy: -311.198085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.198085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.266493 (E_RNA)
where:
Base-Base interactions energy: -227.008
where: short stacking energy: -90.842
Base-Backbone interact. energy: -0.394
local terms energy: -83.863769
where:
bonds (distance) C4'-P energy: -17.811
bonds (distance) P-C4' energy: -13.040
flat angles C4'-P-C4' energy: -18.924
flat angles P-C4'-P energy: -14.993
tors. eta vs tors. theta energy: -19.096
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: 474
Temperature: 1.221429
Total energy: -308.923149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.923149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.159759 (E_RNA)
where:
Base-Base interactions energy: -217.446
where: short stacking energy: -84.120
Base-Backbone interact. energy: 1.629
local terms energy: -93.343021
where:
bonds (distance) C4'-P energy: -19.277
bonds (distance) P-C4' energy: -14.108
flat angles C4'-P-C4' energy: -18.657
flat angles P-C4'-P energy: -17.342
tors. eta vs tors. theta energy: -23.958
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 474
Temperature: 1.285714
Total energy: -296.331221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.331221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.038545 (E_RNA)
where:
Base-Base interactions energy: -211.644
where: short stacking energy: -82.825
Base-Backbone interact. energy: -0.908
local terms energy: -84.487042
where:
bonds (distance) C4'-P energy: -17.981
bonds (distance) P-C4' energy: -18.212
flat angles C4'-P-C4' energy: -12.704
flat angles P-C4'-P energy: -14.687
tors. eta vs tors. theta energy: -20.903
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -280.583943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.583943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.704677 (E_RNA)
where:
Base-Base interactions energy: -197.009
where: short stacking energy: -69.578
Base-Backbone interact. energy: -0.472
local terms energy: -83.223243
where:
bonds (distance) C4'-P energy: -19.377
bonds (distance) P-C4' energy: -20.257
flat angles C4'-P-C4' energy: -14.781
flat angles P-C4'-P energy: -12.910
tors. eta vs tors. theta energy: -15.898
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -360.598340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.598340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.620932 (E_RNA)
where:
Base-Base interactions energy: -263.684
where: short stacking energy: -107.745
Base-Backbone interact. energy: -0.325
local terms energy: -96.611973
where:
bonds (distance) C4'-P energy: -20.378
bonds (distance) P-C4' energy: -12.854
flat angles C4'-P-C4' energy: -22.267
flat angles P-C4'-P energy: -15.621
tors. eta vs tors. theta energy: -25.491
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: 475
Temperature: 0.964286
Total energy: -339.041035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.041035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.082064 (E_RNA)
where:
Base-Base interactions energy: -243.367
where: short stacking energy: -88.978
Base-Backbone interact. energy: 0.565
local terms energy: -96.279301
where:
bonds (distance) C4'-P energy: -20.696
bonds (distance) P-C4' energy: -23.032
flat angles C4'-P-C4' energy: -19.954
flat angles P-C4'-P energy: -11.311
tors. eta vs tors. theta energy: -21.286
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 475
Temperature: 1.028571
Total energy: -326.587849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.587849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.710441 (E_RNA)
where:
Base-Base interactions energy: -237.056
where: short stacking energy: -100.041
Base-Backbone interact. energy: -0.103
local terms energy: -89.551230
where:
bonds (distance) C4'-P energy: -14.548
bonds (distance) P-C4' energy: -18.664
flat angles C4'-P-C4' energy: -17.169
flat angles P-C4'-P energy: -15.245
tors. eta vs tors. theta energy: -23.925
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: 475
Temperature: 1.092857
Total energy: -330.992969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.992969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.043527 (E_RNA)
where:
Base-Base interactions energy: -233.116
where: short stacking energy: -94.621
Base-Backbone interact. energy: -0.781
local terms energy: -97.146637
where:
bonds (distance) C4'-P energy: -18.696
bonds (distance) P-C4' energy: -18.401
flat angles C4'-P-C4' energy: -20.462
flat angles P-C4'-P energy: -13.207
tors. eta vs tors. theta energy: -26.380
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 475
Temperature: 1.157143
Total energy: -300.845140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.845140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.895475 (E_RNA)
where:
Base-Base interactions energy: -219.495
where: short stacking energy: -87.679
Base-Backbone interact. energy: -1.194
local terms energy: -80.205661
where:
bonds (distance) C4'-P energy: -12.827
bonds (distance) P-C4' energy: -18.484
flat angles C4'-P-C4' energy: -16.128
flat angles P-C4'-P energy: -10.491
tors. eta vs tors. theta energy: -22.275
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 475
Temperature: 1.221429
Total energy: -311.669701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.669701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.778442 (E_RNA)
where:
Base-Base interactions energy: -213.967
where: short stacking energy: -86.388
Base-Backbone interact. energy: -0.497
local terms energy: -97.313962
where:
bonds (distance) C4'-P energy: -21.826
bonds (distance) P-C4' energy: -20.068
flat angles C4'-P-C4' energy: -20.702
flat angles P-C4'-P energy: -9.801
tors. eta vs tors. theta energy: -24.918
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 475
Temperature: 1.285714
Total energy: -297.322448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.322448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.575633 (E_RNA)
where:
Base-Base interactions energy: -208.167
where: short stacking energy: -83.544
Base-Backbone interact. energy: -0.327
local terms energy: -89.081682
where:
bonds (distance) C4'-P energy: -16.021
bonds (distance) P-C4' energy: -18.752
flat angles C4'-P-C4' energy: -21.116
flat angles P-C4'-P energy: -10.070
tors. eta vs tors. theta energy: -23.123
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -272.780233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.780233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.056154 (E_RNA)
where:
Base-Base interactions energy: -202.754
where: short stacking energy: -81.326
Base-Backbone interact. energy: 1.385
local terms energy: -71.687643
where:
bonds (distance) C4'-P energy: -12.744
bonds (distance) P-C4' energy: -14.634
flat angles C4'-P-C4' energy: -19.109
flat angles P-C4'-P energy: -5.657
tors. eta vs tors. theta energy: -19.543
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -353.951210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.951210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.951210 (E_RNA)
where:
Base-Base interactions energy: -250.263
where: short stacking energy: -102.486
Base-Backbone interact. energy: -0.884
local terms energy: -102.804297
where:
bonds (distance) C4'-P energy: -17.968
bonds (distance) P-C4' energy: -19.754
flat angles C4'-P-C4' energy: -23.697
flat angles P-C4'-P energy: -14.466
tors. eta vs tors. theta energy: -26.920
Dist. restrs. and SS energy: 0.000 (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: 476
Temperature: 0.964286
Total energy: -346.351478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.351478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.375283 (E_RNA)
where:
Base-Base interactions energy: -253.775
where: short stacking energy: -93.418
Base-Backbone interact. energy: 0.552
local terms energy: -93.152243
where:
bonds (distance) C4'-P energy: -17.869
bonds (distance) P-C4' energy: -20.578
flat angles C4'-P-C4' energy: -20.545
flat angles P-C4'-P energy: -10.368
tors. eta vs tors. theta energy: -23.793
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 476
Temperature: 1.028571
Total energy: -344.467333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.467333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.550906 (E_RNA)
where:
Base-Base interactions energy: -242.564
where: short stacking energy: -89.698
Base-Backbone interact. energy: 0.189
local terms energy: -102.176550
where:
bonds (distance) C4'-P energy: -18.986
bonds (distance) P-C4' energy: -21.487
flat angles C4'-P-C4' energy: -18.417
flat angles P-C4'-P energy: -15.147
tors. eta vs tors. theta energy: -28.139
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: 476
Temperature: 1.092857
Total energy: -325.467917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.467917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.570895 (E_RNA)
where:
Base-Base interactions energy: -231.496
where: short stacking energy: -101.218
Base-Backbone interact. energy: -0.568
local terms energy: -93.506546
where:
bonds (distance) C4'-P energy: -18.860
bonds (distance) P-C4' energy: -17.320
flat angles C4'-P-C4' energy: -22.001
flat angles P-C4'-P energy: -11.495
tors. eta vs tors. theta energy: -23.831
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 476
Temperature: 1.157143
Total energy: -318.969539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.969539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.157905 (E_RNA)
where:
Base-Base interactions energy: -230.694
where: short stacking energy: -97.164
Base-Backbone interact. energy: -0.398
local terms energy: -88.066415
where:
bonds (distance) C4'-P energy: -15.639
bonds (distance) P-C4' energy: -20.697
flat angles C4'-P-C4' energy: -19.339
flat angles P-C4'-P energy: -8.769
tors. eta vs tors. theta energy: -23.622
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: 4
=====================================
Write number: 476
Temperature: 1.221429
Total energy: -300.285276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.285276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.512185 (E_RNA)
where:
Base-Base interactions energy: -206.650
where: short stacking energy: -80.031
Base-Backbone interact. energy: -0.171
local terms energy: -93.691142
where:
bonds (distance) C4'-P energy: -17.125
bonds (distance) P-C4' energy: -21.892
flat angles C4'-P-C4' energy: -20.829
flat angles P-C4'-P energy: -10.331
tors. eta vs tors. theta energy: -23.514
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: 6
=====================================
Write number: 476
Temperature: 1.285714
Total energy: -287.703822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.703822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.916768 (E_RNA)
where:
Base-Base interactions energy: -206.589
where: short stacking energy: -79.697
Base-Backbone interact. energy: -0.121
local terms energy: -81.206638
where:
bonds (distance) C4'-P energy: -15.426
bonds (distance) P-C4' energy: -14.109
flat angles C4'-P-C4' energy: -18.163
flat angles P-C4'-P energy: -11.250
tors. eta vs tors. theta energy: -22.259
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -282.122652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.122652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.428814 (E_RNA)
where:
Base-Base interactions energy: -198.984
where: short stacking energy: -78.349
Base-Backbone interact. energy: -0.359
local terms energy: -83.085474
where:
bonds (distance) C4'-P energy: -16.575
bonds (distance) P-C4' energy: -16.267
flat angles C4'-P-C4' energy: -19.543
flat angles P-C4'-P energy: -11.613
tors. eta vs tors. theta energy: -19.088
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: 7
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -345.250080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.250080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.281546 (E_RNA)
where:
Base-Base interactions energy: -246.706
where: short stacking energy: -105.537
Base-Backbone interact. energy: -1.240
local terms energy: -97.335772
where:
bonds (distance) C4'-P energy: -18.904
bonds (distance) P-C4' energy: -22.384
flat angles C4'-P-C4' energy: -19.365
flat angles P-C4'-P energy: -11.961
tors. eta vs tors. theta energy: -24.721
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: 477
Temperature: 0.964286
Total energy: -354.552556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.552556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.642520 (E_RNA)
where:
Base-Base interactions energy: -252.746
where: short stacking energy: -99.250
Base-Backbone interact. energy: -0.323
local terms energy: -101.573341
where:
bonds (distance) C4'-P energy: -15.861
bonds (distance) P-C4' energy: -19.598
flat angles C4'-P-C4' energy: -23.181
flat angles P-C4'-P energy: -18.184
tors. eta vs tors. theta energy: -24.749
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: 1
=====================================
Write number: 477
Temperature: 1.028571
Total energy: -329.579386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.579386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.668268 (E_RNA)
where:
Base-Base interactions energy: -232.845
where: short stacking energy: -88.797
Base-Backbone interact. energy: 0.129
local terms energy: -96.952898
where:
bonds (distance) C4'-P energy: -17.893
bonds (distance) P-C4' energy: -20.136
flat angles C4'-P-C4' energy: -21.935
flat angles P-C4'-P energy: -13.582
tors. eta vs tors. theta energy: -23.407
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 477
Temperature: 1.092857
Total energy: -333.014734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.014734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.089277 (E_RNA)
where:
Base-Base interactions energy: -235.812
where: short stacking energy: -101.953
Base-Backbone interact. energy: -0.505
local terms energy: -96.771962
where:
bonds (distance) C4'-P energy: -16.872
bonds (distance) P-C4' energy: -19.968
flat angles C4'-P-C4' energy: -21.335
flat angles P-C4'-P energy: -12.243
tors. eta vs tors. theta energy: -26.353
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: 2
=====================================
Write number: 477
Temperature: 1.157143
Total energy: -307.614421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.614421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.638481 (E_RNA)
where:
Base-Base interactions energy: -218.702
where: short stacking energy: -78.589
Base-Backbone interact. energy: -0.782
local terms energy: -88.154868
where:
bonds (distance) C4'-P energy: -18.419
bonds (distance) P-C4' energy: -13.109
flat angles C4'-P-C4' energy: -20.911
flat angles P-C4'-P energy: -15.206
tors. eta vs tors. theta energy: -20.511
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: 477
Temperature: 1.221429
Total energy: -295.918404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.918404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.100276 (E_RNA)
where:
Base-Base interactions energy: -215.787
where: short stacking energy: -87.584
Base-Backbone interact. energy: -0.085
local terms energy: -80.227860
where:
bonds (distance) C4'-P energy: -16.912
bonds (distance) P-C4' energy: -10.487
flat angles C4'-P-C4' energy: -15.977
flat angles P-C4'-P energy: -15.552
tors. eta vs tors. theta energy: -21.299
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 477
Temperature: 1.285714
Total energy: -287.698605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.698605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.860289 (E_RNA)
where:
Base-Base interactions energy: -213.673
where: short stacking energy: -76.380
Base-Backbone interact. energy: 0.754
local terms energy: -74.941625
where:
bonds (distance) C4'-P energy: -14.462
bonds (distance) P-C4' energy: -16.230
flat angles C4'-P-C4' energy: -19.632
flat angles P-C4'-P energy: -5.910
tors. eta vs tors. theta energy: -18.707
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -286.392253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.392253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.446574 (E_RNA)
where:
Base-Base interactions energy: -212.454
where: short stacking energy: -78.772
Base-Backbone interact. energy: 0.007
local terms energy: -73.999682
where:
bonds (distance) C4'-P energy: -18.606
bonds (distance) P-C4' energy: -19.165
flat angles C4'-P-C4' energy: -11.256
flat angles P-C4'-P energy: -5.311
tors. eta vs tors. theta energy: -19.662
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: 7
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -347.908502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.908502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.170910 (E_RNA)
where:
Base-Base interactions energy: -249.659
where: short stacking energy: -100.531
Base-Backbone interact. energy: 0.288
local terms energy: -98.799754
where:
bonds (distance) C4'-P energy: -23.947
bonds (distance) P-C4' energy: -19.244
flat angles C4'-P-C4' energy: -16.468
flat angles P-C4'-P energy: -15.886
tors. eta vs tors. theta energy: -23.255
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 478
Temperature: 0.964286
Total energy: -353.283440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.283440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.334168 (E_RNA)
where:
Base-Base interactions energy: -259.620
where: short stacking energy: -102.569
Base-Backbone interact. energy: 0.897
local terms energy: -94.611220
where:
bonds (distance) C4'-P energy: -12.678
bonds (distance) P-C4' energy: -21.683
flat angles C4'-P-C4' energy: -20.859
flat angles P-C4'-P energy: -15.559
tors. eta vs tors. theta energy: -23.833
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 478
Temperature: 1.028571
Total energy: -333.185651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.185651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.250459 (E_RNA)
where:
Base-Base interactions energy: -244.753
where: short stacking energy: -92.675
Base-Backbone interact. energy: -1.001
local terms energy: -87.496279
where:
bonds (distance) C4'-P energy: -14.641
bonds (distance) P-C4' energy: -21.074
flat angles C4'-P-C4' energy: -17.739
flat angles P-C4'-P energy: -11.718
tors. eta vs tors. theta energy: -22.323
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 478
Temperature: 1.092857
Total energy: -335.358256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.358256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.586874 (E_RNA)
where:
Base-Base interactions energy: -240.920
where: short stacking energy: -85.977
Base-Backbone interact. energy: -0.268
local terms energy: -94.398995
where:
bonds (distance) C4'-P energy: -20.597
bonds (distance) P-C4' energy: -21.251
flat angles C4'-P-C4' energy: -21.627
flat angles P-C4'-P energy: -8.937
tors. eta vs tors. theta energy: -21.987
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 478
Temperature: 1.157143
Total energy: -301.473865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.473865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.490050 (E_RNA)
where:
Base-Base interactions energy: -211.616
where: short stacking energy: -80.408
Base-Backbone interact. energy: -0.318
local terms energy: -89.556268
where:
bonds (distance) C4'-P energy: -19.127
bonds (distance) P-C4' energy: -17.554
flat angles C4'-P-C4' energy: -18.984
flat angles P-C4'-P energy: -13.528
tors. eta vs tors. theta energy: -20.363
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 478
Temperature: 1.221429
Total energy: -294.977131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.977131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.195588 (E_RNA)
where:
Base-Base interactions energy: -204.494
where: short stacking energy: -81.989
Base-Backbone interact. energy: 0.575
local terms energy: -91.276276
where:
bonds (distance) C4'-P energy: -15.823
bonds (distance) P-C4' energy: -19.201
flat angles C4'-P-C4' energy: -22.333
flat angles P-C4'-P energy: -14.295
tors. eta vs tors. theta energy: -19.624
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: 5
=====================================
Write number: 478
Temperature: 1.285714
Total energy: -289.386010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.386010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.587685 (E_RNA)
where:
Base-Base interactions energy: -214.073
where: short stacking energy: -82.404
Base-Backbone interact. energy: 0.356
local terms energy: -75.870254
where:
bonds (distance) C4'-P energy: -13.886
bonds (distance) P-C4' energy: -15.270
flat angles C4'-P-C4' energy: -17.629
flat angles P-C4'-P energy: -8.811
tors. eta vs tors. theta energy: -20.274
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: 6
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -280.177631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.177631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.300099 (E_RNA)
where:
Base-Base interactions energy: -201.095
where: short stacking energy: -71.786
Base-Backbone interact. energy: -0.498
local terms energy: -78.707168
where:
bonds (distance) C4'-P energy: -14.328
bonds (distance) P-C4' energy: -17.170
flat angles C4'-P-C4' energy: -23.760
flat angles P-C4'-P energy: -8.835
tors. eta vs tors. theta energy: -14.614
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -349.274231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.274231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.299598 (E_RNA)
where:
Base-Base interactions energy: -243.464
where: short stacking energy: -99.792
Base-Backbone interact. energy: -0.845
local terms energy: -104.990775
where:
bonds (distance) C4'-P energy: -19.861
bonds (distance) P-C4' energy: -23.004
flat angles C4'-P-C4' energy: -19.260
flat angles P-C4'-P energy: -16.055
tors. eta vs tors. theta energy: -26.811
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 479
Temperature: 0.964286
Total energy: -345.474894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.474894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.493594 (E_RNA)
where:
Base-Base interactions energy: -253.830
where: short stacking energy: -103.374
Base-Backbone interact. energy: 2.606
local terms energy: -94.268896
where:
bonds (distance) C4'-P energy: -21.710
bonds (distance) P-C4' energy: -16.696
flat angles C4'-P-C4' energy: -20.441
flat angles P-C4'-P energy: -12.033
tors. eta vs tors. theta energy: -23.389
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 479
Temperature: 1.028571
Total energy: -334.432161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.432161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.785329 (E_RNA)
where:
Base-Base interactions energy: -237.475
where: short stacking energy: -97.647
Base-Backbone interact. energy: -0.445
local terms energy: -96.864867
where:
bonds (distance) C4'-P energy: -20.357
bonds (distance) P-C4' energy: -17.799
flat angles C4'-P-C4' energy: -17.955
flat angles P-C4'-P energy: -16.747
tors. eta vs tors. theta energy: -24.007
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: 4, replica: 1
=====================================
Write number: 479
Temperature: 1.092857
Total energy: -331.384533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.384533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.583510 (E_RNA)
where:
Base-Base interactions energy: -240.405
where: short stacking energy: -86.047
Base-Backbone interact. energy: -0.417
local terms energy: -90.762012
where:
bonds (distance) C4'-P energy: -18.498
bonds (distance) P-C4' energy: -18.453
flat angles C4'-P-C4' energy: -17.322
flat angles P-C4'-P energy: -12.322
tors. eta vs tors. theta energy: -24.166
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: 4
=====================================
Write number: 479
Temperature: 1.157143
Total energy: -307.221341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.221341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.314247 (E_RNA)
where:
Base-Base interactions energy: -222.341
where: short stacking energy: -87.315
Base-Backbone interact. energy: 0.121
local terms energy: -85.093717
where:
bonds (distance) C4'-P energy: -18.785
bonds (distance) P-C4' energy: -16.893
flat angles C4'-P-C4' energy: -17.854
flat angles P-C4'-P energy: -9.539
tors. eta vs tors. theta energy: -22.022
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: 2
=====================================
Write number: 479
Temperature: 1.221429
Total energy: -305.914666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.914666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.150549 (E_RNA)
where:
Base-Base interactions energy: -223.475
where: short stacking energy: -79.032
Base-Backbone interact. energy: 1.202
local terms energy: -83.876755
where:
bonds (distance) C4'-P energy: -19.190
bonds (distance) P-C4' energy: -16.136
flat angles C4'-P-C4' energy: -14.634
flat angles P-C4'-P energy: -13.741
tors. eta vs tors. theta energy: -20.175
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: 5
=====================================
Write number: 479
Temperature: 1.285714
Total energy: -277.571735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.571735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.571735 (E_RNA)
where:
Base-Base interactions energy: -193.278
where: short stacking energy: -78.922
Base-Backbone interact. energy: -0.488
local terms energy: -83.805913
where:
bonds (distance) C4'-P energy: -16.279
bonds (distance) P-C4' energy: -19.886
flat angles C4'-P-C4' energy: -21.724
flat angles P-C4'-P energy: -8.271
tors. eta vs tors. theta energy: -17.646
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -295.509414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.509414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.594400 (E_RNA)
where:
Base-Base interactions energy: -215.468
where: short stacking energy: -81.677
Base-Backbone interact. energy: 6.288
local terms energy: -86.414402
where:
bonds (distance) C4'-P energy: -19.649
bonds (distance) P-C4' energy: -21.284
flat angles C4'-P-C4' energy: -17.898
flat angles P-C4'-P energy: -9.962
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: 1, replica: 7
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -346.375224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.375224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.557013 (E_RNA)
where:
Base-Base interactions energy: -241.440
where: short stacking energy: -94.666
Base-Backbone interact. energy: -0.659
local terms energy: -104.457861
where:
bonds (distance) C4'-P energy: -21.060
bonds (distance) P-C4' energy: -20.566
flat angles C4'-P-C4' energy: -21.353
flat angles P-C4'-P energy: -16.810
tors. eta vs tors. theta energy: -24.669
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 480
Temperature: 0.964286
Total energy: -346.925597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.925597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.982886 (E_RNA)
where:
Base-Base interactions energy: -249.985
where: short stacking energy: -98.666
Base-Backbone interact. energy: -0.712
local terms energy: -96.285964
where:
bonds (distance) C4'-P energy: -16.926
bonds (distance) P-C4' energy: -20.011
flat angles C4'-P-C4' energy: -22.024
flat angles P-C4'-P energy: -12.652
tors. eta vs tors. theta energy: -24.673
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: 8
=====================================
Write number: 480
Temperature: 1.028571
Total energy: -339.003037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.003037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.066942 (E_RNA)
where:
Base-Base interactions energy: -251.847
where: short stacking energy: -101.481
Base-Backbone interact. energy: 0.768
local terms energy: -87.988158
where:
bonds (distance) C4'-P energy: -12.542
bonds (distance) P-C4' energy: -19.552
flat angles C4'-P-C4' energy: -20.020
flat angles P-C4'-P energy: -12.923
tors. eta vs tors. theta energy: -22.951
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: 480
Temperature: 1.092857
Total energy: -316.743182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.743182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.789662 (E_RNA)
where:
Base-Base interactions energy: -227.766
where: short stacking energy: -92.366
Base-Backbone interact. energy: -0.518
local terms energy: -88.505949
where:
bonds (distance) C4'-P energy: -14.706
bonds (distance) P-C4' energy: -18.124
flat angles C4'-P-C4' energy: -19.564
flat angles P-C4'-P energy: -11.798
tors. eta vs tors. theta energy: -24.313
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: 4
=====================================
Write number: 480
Temperature: 1.157143
Total energy: -307.742064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.742064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.782695 (E_RNA)
where:
Base-Base interactions energy: -228.436
where: short stacking energy: -85.826
Base-Backbone interact. energy: -0.382
local terms energy: -78.964711
where:
bonds (distance) C4'-P energy: -16.875
bonds (distance) P-C4' energy: -17.144
flat angles C4'-P-C4' energy: -11.754
flat angles P-C4'-P energy: -10.841
tors. eta vs tors. theta energy: -22.351
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: 2
=====================================
Write number: 480
Temperature: 1.221429
Total energy: -303.841242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.841242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.057017 (E_RNA)
where:
Base-Base interactions energy: -221.243
where: short stacking energy: -89.933
Base-Backbone interact. energy: 0.354
local terms energy: -83.168129
where:
bonds (distance) C4'-P energy: -18.513
bonds (distance) P-C4' energy: -13.656
flat angles C4'-P-C4' energy: -15.794
flat angles P-C4'-P energy: -12.946
tors. eta vs tors. theta energy: -22.260
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: 6
=====================================
Write number: 480
Temperature: 1.285714
Total energy: -295.410875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.410875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.623722 (E_RNA)
where:
Base-Base interactions energy: -212.043
where: short stacking energy: -90.217
Base-Backbone interact. energy: -0.006
local terms energy: -83.574757
where:
bonds (distance) C4'-P energy: -16.516
bonds (distance) P-C4' energy: -20.401
flat angles C4'-P-C4' energy: -18.023
flat angles P-C4'-P energy: -10.695
tors. eta vs tors. theta energy: -17.941
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -275.192119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.192119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.341318 (E_RNA)
where:
Base-Base interactions energy: -201.011
where: short stacking energy: -74.840
Base-Backbone interact. energy: -1.259
local terms energy: -73.071067
where:
bonds (distance) C4'-P energy: -12.089
bonds (distance) P-C4' energy: -16.956
flat angles C4'-P-C4' energy: -20.135
flat angles P-C4'-P energy: -4.741
tors. eta vs tors. theta energy: -19.150
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: 7
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -345.361551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.361551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.519568 (E_RNA)
where:
Base-Base interactions energy: -245.581
where: short stacking energy: -105.230
Base-Backbone interact. energy: -0.908
local terms energy: -99.031073
where:
bonds (distance) C4'-P energy: -20.360
bonds (distance) P-C4' energy: -18.208
flat angles C4'-P-C4' energy: -23.974
flat angles P-C4'-P energy: -12.652
tors. eta vs tors. theta energy: -23.836
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: 481
Temperature: 0.964286
Total energy: -350.845516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.845516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.863730 (E_RNA)
where:
Base-Base interactions energy: -253.557
where: short stacking energy: -98.462
Base-Backbone interact. energy: 0.040
local terms energy: -97.346762
where:
bonds (distance) C4'-P energy: -19.593
bonds (distance) P-C4' energy: -17.701
flat angles C4'-P-C4' energy: -22.872
flat angles P-C4'-P energy: -10.797
tors. eta vs tors. theta energy: -26.384
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: 8
=====================================
Write number: 481
Temperature: 1.028571
Total energy: -326.521430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.521430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.803307 (E_RNA)
where:
Base-Base interactions energy: -241.018
where: short stacking energy: -93.876
Base-Backbone interact. energy: -0.304
local terms energy: -85.481281
where:
bonds (distance) C4'-P energy: -19.480
bonds (distance) P-C4' energy: -16.937
flat angles C4'-P-C4' energy: -13.650
flat angles P-C4'-P energy: -11.273
tors. eta vs tors. theta energy: -24.142
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: 4
=====================================
Write number: 481
Temperature: 1.092857
Total energy: -325.104965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.104965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.312854 (E_RNA)
where:
Base-Base interactions energy: -230.669
where: short stacking energy: -95.669
Base-Backbone interact. energy: -0.491
local terms energy: -94.153064
where:
bonds (distance) C4'-P energy: -17.079
bonds (distance) P-C4' energy: -19.167
flat angles C4'-P-C4' energy: -19.517
flat angles P-C4'-P energy: -13.919
tors. eta vs tors. theta energy: -24.472
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: 1
=====================================
Write number: 481
Temperature: 1.157143
Total energy: -304.787710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.787710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.841733 (E_RNA)
where:
Base-Base interactions energy: -219.064
where: short stacking energy: -83.923
Base-Backbone interact. energy: 0.328
local terms energy: -86.105892
where:
bonds (distance) C4'-P energy: -20.281
bonds (distance) P-C4' energy: -14.882
flat angles C4'-P-C4' energy: -19.265
flat angles P-C4'-P energy: -12.910
tors. eta vs tors. theta energy: -18.768
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: 6
=====================================
Write number: 481
Temperature: 1.221429
Total energy: -302.683308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.683308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.965333 (E_RNA)
where:
Base-Base interactions energy: -216.301
where: short stacking energy: -84.878
Base-Backbone interact. energy: -0.268
local terms energy: -86.396208
where:
bonds (distance) C4'-P energy: -18.909
bonds (distance) P-C4' energy: -17.096
flat angles C4'-P-C4' energy: -22.235
flat angles P-C4'-P energy: -5.347
tors. eta vs tors. theta energy: -22.809
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 481
Temperature: 1.285714
Total energy: -305.443722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.443722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.737242 (E_RNA)
where:
Base-Base interactions energy: -222.050
where: short stacking energy: -85.920
Base-Backbone interact. energy: -1.066
local terms energy: -82.621245
where:
bonds (distance) C4'-P energy: -21.716
bonds (distance) P-C4' energy: -18.148
flat angles C4'-P-C4' energy: -12.980
flat angles P-C4'-P energy: -5.513
tors. eta vs tors. theta energy: -24.265
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: 5
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -267.521356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.521356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.817607 (E_RNA)
where:
Base-Base interactions energy: -199.594
where: short stacking energy: -77.250
Base-Backbone interact. energy: -0.523
local terms energy: -67.700656
where:
bonds (distance) C4'-P energy: -13.805
bonds (distance) P-C4' energy: -18.723
flat angles C4'-P-C4' energy: -12.254
flat angles P-C4'-P energy: -8.489
tors. eta vs tors. theta energy: -14.429
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -345.527868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.527868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.582438 (E_RNA)
where:
Base-Base interactions energy: -242.279
where: short stacking energy: -89.782
Base-Backbone interact. energy: -1.051
local terms energy: -102.253308
where:
bonds (distance) C4'-P energy: -21.053
bonds (distance) P-C4' energy: -21.011
flat angles C4'-P-C4' energy: -19.672
flat angles P-C4'-P energy: -16.766
tors. eta vs tors. theta energy: -23.752
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: 482
Temperature: 0.964286
Total energy: -343.154409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.154409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.198831 (E_RNA)
where:
Base-Base interactions energy: -243.294
where: short stacking energy: -95.329
Base-Backbone interact. energy: 1.402
local terms energy: -101.307577
where:
bonds (distance) C4'-P energy: -19.405
bonds (distance) P-C4' energy: -23.060
flat angles C4'-P-C4' energy: -19.341
flat angles P-C4'-P energy: -14.148
tors. eta vs tors. theta energy: -25.353
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 482
Temperature: 1.028571
Total energy: -329.124939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.124939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.132362 (E_RNA)
where:
Base-Base interactions energy: -239.279
where: short stacking energy: -88.950
Base-Backbone interact. energy: -0.198
local terms energy: -89.655585
where:
bonds (distance) C4'-P energy: -21.538
bonds (distance) P-C4' energy: -10.462
flat angles C4'-P-C4' energy: -22.991
flat angles P-C4'-P energy: -15.209
tors. eta vs tors. theta energy: -19.456
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: 4
=====================================
Write number: 482
Temperature: 1.092857
Total energy: -319.698380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.698380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.708755 (E_RNA)
where:
Base-Base interactions energy: -222.986
where: short stacking energy: -87.434
Base-Backbone interact. energy: -0.948
local terms energy: -95.774275
where:
bonds (distance) C4'-P energy: -19.779
bonds (distance) P-C4' energy: -17.074
flat angles C4'-P-C4' energy: -23.125
flat angles P-C4'-P energy: -12.152
tors. eta vs tors. theta energy: -23.643
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: 1
=====================================
Write number: 482
Temperature: 1.157143
Total energy: -292.234406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.234406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.302084 (E_RNA)
where:
Base-Base interactions energy: -209.721
where: short stacking energy: -75.433
Base-Backbone interact. energy: -1.036
local terms energy: -81.545321
where:
bonds (distance) C4'-P energy: -14.048
bonds (distance) P-C4' energy: -19.901
flat angles C4'-P-C4' energy: -19.302
flat angles P-C4'-P energy: -14.529
tors. eta vs tors. theta energy: -13.766
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 482
Temperature: 1.221429
Total energy: -296.003346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.003346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.645850 (E_RNA)
where:
Base-Base interactions energy: -205.176
where: short stacking energy: -74.739
Base-Backbone interact. energy: -0.976
local terms energy: -90.493356
where:
bonds (distance) C4'-P energy: -18.488
bonds (distance) P-C4' energy: -15.279
flat angles C4'-P-C4' energy: -21.977
flat angles P-C4'-P energy: -14.113
tors. eta vs tors. theta energy: -20.636
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 482
Temperature: 1.285714
Total energy: -279.497644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.497644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.626621 (E_RNA)
where:
Base-Base interactions energy: -200.170
where: short stacking energy: -78.874
Base-Backbone interact. energy: -0.373
local terms energy: -79.083989
where:
bonds (distance) C4'-P energy: -14.739
bonds (distance) P-C4' energy: -16.447
flat angles C4'-P-C4' energy: -12.710
flat angles P-C4'-P energy: -13.776
tors. eta vs tors. theta energy: -21.412
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: 2
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -288.631030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.631030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.774958 (E_RNA)
where:
Base-Base interactions energy: -205.908
where: short stacking energy: -83.033
Base-Backbone interact. energy: -0.005
local terms energy: -82.861498
where:
bonds (distance) C4'-P energy: -17.766
bonds (distance) P-C4' energy: -17.340
flat angles C4'-P-C4' energy: -20.775
flat angles P-C4'-P energy: -10.258
tors. eta vs tors. theta energy: -16.723
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -353.735632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.735632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.754407 (E_RNA)
where:
Base-Base interactions energy: -252.800
where: short stacking energy: -103.394
Base-Backbone interact. energy: 0.173
local terms energy: -101.127908
where:
bonds (distance) C4'-P energy: -19.894
bonds (distance) P-C4' energy: -18.549
flat angles C4'-P-C4' energy: -22.834
flat angles P-C4'-P energy: -13.194
tors. eta vs tors. theta energy: -26.657
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: 483
Temperature: 0.964286
Total energy: -348.255805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.255805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.279823 (E_RNA)
where:
Base-Base interactions energy: -253.692
where: short stacking energy: -102.285
Base-Backbone interact. energy: 0.029
local terms energy: -94.617142
where:
bonds (distance) C4'-P energy: -20.340
bonds (distance) P-C4' energy: -19.011
flat angles C4'-P-C4' energy: -20.035
flat angles P-C4'-P energy: -8.239
tors. eta vs tors. theta energy: -26.992
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: 8
=====================================
Write number: 483
Temperature: 1.028571
Total energy: -329.508885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.508885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.569473 (E_RNA)
where:
Base-Base interactions energy: -237.549
where: short stacking energy: -89.041
Base-Backbone interact. energy: 2.434
local terms energy: -94.453820
where:
bonds (distance) C4'-P energy: -19.418
bonds (distance) P-C4' energy: -20.223
flat angles C4'-P-C4' energy: -18.268
flat angles P-C4'-P energy: -14.827
tors. eta vs tors. theta energy: -21.717
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: 1
=====================================
Write number: 483
Temperature: 1.092857
Total energy: -311.547587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.547587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.610808 (E_RNA)
where:
Base-Base interactions energy: -222.957
where: short stacking energy: -83.830
Base-Backbone interact. energy: -0.486
local terms energy: -88.167979
where:
bonds (distance) C4'-P energy: -18.096
bonds (distance) P-C4' energy: -13.308
flat angles C4'-P-C4' energy: -21.741
flat angles P-C4'-P energy: -14.811
tors. eta vs tors. theta energy: -20.213
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 483
Temperature: 1.157143
Total energy: -310.505292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.505292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.530902 (E_RNA)
where:
Base-Base interactions energy: -221.043
where: short stacking energy: -84.355
Base-Backbone interact. energy: -1.219
local terms energy: -88.268232
where:
bonds (distance) C4'-P energy: -13.709
bonds (distance) P-C4' energy: -17.444
flat angles C4'-P-C4' energy: -20.470
flat angles P-C4'-P energy: -15.934
tors. eta vs tors. theta energy: -20.712
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: 6
=====================================
Write number: 483
Temperature: 1.221429
Total energy: -300.182130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.182130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.423764 (E_RNA)
where:
Base-Base interactions energy: -217.877
where: short stacking energy: -79.876
Base-Backbone interact. energy: 0.533
local terms energy: -83.079621
where:
bonds (distance) C4'-P energy: -16.301
bonds (distance) P-C4' energy: -17.781
flat angles C4'-P-C4' energy: -18.463
flat angles P-C4'-P energy: -11.097
tors. eta vs tors. theta energy: -19.437
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: 5
=====================================
Write number: 483
Temperature: 1.285714
Total energy: -295.728291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.728291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.924757 (E_RNA)
where:
Base-Base interactions energy: -223.229
where: short stacking energy: -78.654
Base-Backbone interact. energy: -0.312
local terms energy: -72.383180
where:
bonds (distance) C4'-P energy: -11.907
bonds (distance) P-C4' energy: -10.402
flat angles C4'-P-C4' energy: -14.319
flat angles P-C4'-P energy: -13.766
tors. eta vs tors. theta energy: -21.989
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: 2
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -284.915095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.915095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.974583 (E_RNA)
where:
Base-Base interactions energy: -208.940
where: short stacking energy: -80.921
Base-Backbone interact. energy: -0.570
local terms energy: -75.465162
where:
bonds (distance) C4'-P energy: -11.867
bonds (distance) P-C4' energy: -16.874
flat angles C4'-P-C4' energy: -20.392
flat angles P-C4'-P energy: -10.742
tors. eta vs tors. theta energy: -15.590
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: 1, replica: 3
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -362.673525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.673525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.694232 (E_RNA)
where:
Base-Base interactions energy: -260.203
where: short stacking energy: -104.120
Base-Backbone interact. energy: 0.944
local terms energy: -103.435641
where:
bonds (distance) C4'-P energy: -19.917
bonds (distance) P-C4' energy: -19.737
flat angles C4'-P-C4' energy: -22.033
flat angles P-C4'-P energy: -16.206
tors. eta vs tors. theta energy: -25.543
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: 7
=====================================
Write number: 484
Temperature: 0.964286
Total energy: -342.618959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.618959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.649693 (E_RNA)
where:
Base-Base interactions energy: -250.690
where: short stacking energy: -99.391
Base-Backbone interact. energy: -0.738
local terms energy: -91.222169
where:
bonds (distance) C4'-P energy: -20.797
bonds (distance) P-C4' energy: -15.663
flat angles C4'-P-C4' energy: -18.234
flat angles P-C4'-P energy: -12.202
tors. eta vs tors. theta energy: -24.326
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 484
Temperature: 1.028571
Total energy: -321.694989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.694989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.756176 (E_RNA)
where:
Base-Base interactions energy: -238.275
where: short stacking energy: -91.372
Base-Backbone interact. energy: -0.135
local terms energy: -83.345298
where:
bonds (distance) C4'-P energy: -11.552
bonds (distance) P-C4' energy: -18.585
flat angles C4'-P-C4' energy: -20.442
flat angles P-C4'-P energy: -12.205
tors. eta vs tors. theta energy: -20.560
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 484
Temperature: 1.092857
Total energy: -331.052756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.052756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.242009 (E_RNA)
where:
Base-Base interactions energy: -237.645
where: short stacking energy: -96.899
Base-Backbone interact. energy: 0.716
local terms energy: -94.313297
where:
bonds (distance) C4'-P energy: -14.566
bonds (distance) P-C4' energy: -20.607
flat angles C4'-P-C4' energy: -21.806
flat angles P-C4'-P energy: -16.512
tors. eta vs tors. theta energy: -20.822
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 484
Temperature: 1.157143
Total energy: -311.412340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.412340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.412340 (E_RNA)
where:
Base-Base interactions energy: -214.930
where: short stacking energy: -82.218
Base-Backbone interact. energy: -1.050
local terms energy: -95.432480
where:
bonds (distance) C4'-P energy: -19.704
bonds (distance) P-C4' energy: -19.490
flat angles C4'-P-C4' energy: -19.382
flat angles P-C4'-P energy: -12.078
tors. eta vs tors. theta energy: -24.778
Dist. restrs. and SS energy: 0.000 (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: 484
Temperature: 1.221429
Total energy: -305.818899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.818899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.952738 (E_RNA)
where:
Base-Base interactions energy: -221.013
where: short stacking energy: -90.221
Base-Backbone interact. energy: -0.625
local terms energy: -84.314647
where:
bonds (distance) C4'-P energy: -15.121
bonds (distance) P-C4' energy: -20.857
flat angles C4'-P-C4' energy: -11.620
flat angles P-C4'-P energy: -13.672
tors. eta vs tors. theta energy: -23.046
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: 2
=====================================
Write number: 484
Temperature: 1.285714
Total energy: -298.816682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.816682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.058740 (E_RNA)
where:
Base-Base interactions energy: -216.453
where: short stacking energy: -79.796
Base-Backbone interact. energy: -0.215
local terms energy: -82.390612
where:
bonds (distance) C4'-P energy: -15.807
bonds (distance) P-C4' energy: -17.946
flat angles C4'-P-C4' energy: -16.974
flat angles P-C4'-P energy: -14.113
tors. eta vs tors. theta energy: -17.550
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: 5
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -282.952859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.952859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.044784 (E_RNA)
where:
Base-Base interactions energy: -197.973
where: short stacking energy: -77.073
Base-Backbone interact. energy: -0.587
local terms energy: -84.484661
where:
bonds (distance) C4'-P energy: -18.036
bonds (distance) P-C4' energy: -17.374
flat angles C4'-P-C4' energy: -18.804
flat angles P-C4'-P energy: -14.077
tors. eta vs tors. theta energy: -16.193
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: 3
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -355.903863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.903863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.023374 (E_RNA)
where:
Base-Base interactions energy: -253.285
where: short stacking energy: -104.744
Base-Backbone interact. energy: 0.332
local terms energy: -103.070469
where:
bonds (distance) C4'-P energy: -18.788
bonds (distance) P-C4' energy: -20.162
flat angles C4'-P-C4' energy: -20.797
flat angles P-C4'-P energy: -17.599
tors. eta vs tors. theta energy: -25.726
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 485
Temperature: 0.964286
Total energy: -339.988752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.988752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.995868 (E_RNA)
where:
Base-Base interactions energy: -240.292
where: short stacking energy: -96.037
Base-Backbone interact. energy: -0.538
local terms energy: -99.165022
where:
bonds (distance) C4'-P energy: -18.706
bonds (distance) P-C4' energy: -20.988
flat angles C4'-P-C4' energy: -19.263
flat angles P-C4'-P energy: -13.881
tors. eta vs tors. theta energy: -26.327
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: 1
=====================================
Write number: 485
Temperature: 1.028571
Total energy: -316.870009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.870009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.903328 (E_RNA)
where:
Base-Base interactions energy: -216.400
where: short stacking energy: -84.346
Base-Backbone interact. energy: -0.782
local terms energy: -99.720756
where:
bonds (distance) C4'-P energy: -20.560
bonds (distance) P-C4' energy: -18.775
flat angles C4'-P-C4' energy: -23.222
flat angles P-C4'-P energy: -15.204
tors. eta vs tors. theta energy: -21.959
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: 485
Temperature: 1.092857
Total energy: -318.897678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.897678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.918303 (E_RNA)
where:
Base-Base interactions energy: -236.868
where: short stacking energy: -98.381
Base-Backbone interact. energy: -0.040
local terms energy: -82.010726
where:
bonds (distance) C4'-P energy: -15.211
bonds (distance) P-C4' energy: -16.589
flat angles C4'-P-C4' energy: -18.350
flat angles P-C4'-P energy: -9.222
tors. eta vs tors. theta energy: -22.638
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: 8
=====================================
Write number: 485
Temperature: 1.157143
Total energy: -320.718505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.718505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.854137 (E_RNA)
where:
Base-Base interactions energy: -230.887
where: short stacking energy: -102.049
Base-Backbone interact. energy: 1.506
local terms energy: -91.472535
where:
bonds (distance) C4'-P energy: -14.470
bonds (distance) P-C4' energy: -19.160
flat angles C4'-P-C4' energy: -19.974
flat angles P-C4'-P energy: -14.793
tors. eta vs tors. theta energy: -23.075
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 485
Temperature: 1.221429
Total energy: -307.352203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.352203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.595795 (E_RNA)
where:
Base-Base interactions energy: -216.555
where: short stacking energy: -82.868
Base-Backbone interact. energy: -1.245
local terms energy: -89.795698
where:
bonds (distance) C4'-P energy: -16.282
bonds (distance) P-C4' energy: -19.868
flat angles C4'-P-C4' energy: -18.392
flat angles P-C4'-P energy: -12.249
tors. eta vs tors. theta energy: -23.005
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 485
Temperature: 1.285714
Total energy: -292.022236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.022236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.064844 (E_RNA)
where:
Base-Base interactions energy: -218.075
where: short stacking energy: -86.716
Base-Backbone interact. energy: 0.591
local terms energy: -74.580554
where:
bonds (distance) C4'-P energy: -11.990
bonds (distance) P-C4' energy: -16.912
flat angles C4'-P-C4' energy: -16.492
flat angles P-C4'-P energy: -9.572
tors. eta vs tors. theta energy: -19.615
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: 5
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -283.649749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.649749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.858605 (E_RNA)
where:
Base-Base interactions energy: -202.138
where: short stacking energy: -73.528
Base-Backbone interact. energy: -0.585
local terms energy: -81.135569
where:
bonds (distance) C4'-P energy: -14.377
bonds (distance) P-C4' energy: -19.483
flat angles C4'-P-C4' energy: -14.579
flat angles P-C4'-P energy: -13.479
tors. eta vs tors. theta energy: -19.218
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: 1, replica: 3
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -353.760524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.760524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.916379 (E_RNA)
where:
Base-Base interactions energy: -256.708
where: short stacking energy: -103.363
Base-Backbone interact. energy: 1.616
local terms energy: -98.824677
where:
bonds (distance) C4'-P energy: -19.401
bonds (distance) P-C4' energy: -17.033
flat angles C4'-P-C4' energy: -21.249
flat angles P-C4'-P energy: -15.391
tors. eta vs tors. theta energy: -25.750
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 486
Temperature: 0.964286
Total energy: -340.072427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.072427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.078020 (E_RNA)
where:
Base-Base interactions energy: -242.096
where: short stacking energy: -95.257
Base-Backbone interact. energy: -0.496
local terms energy: -97.486511
where:
bonds (distance) C4'-P energy: -20.747
bonds (distance) P-C4' energy: -21.238
flat angles C4'-P-C4' energy: -17.326
flat angles P-C4'-P energy: -15.457
tors. eta vs tors. theta energy: -22.719
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: 1
=====================================
Write number: 486
Temperature: 1.028571
Total energy: -328.253505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.253505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.417674 (E_RNA)
where:
Base-Base interactions energy: -236.497
where: short stacking energy: -93.395
Base-Backbone interact. energy: -0.327
local terms energy: -91.594411
where:
bonds (distance) C4'-P energy: -14.230
bonds (distance) P-C4' energy: -19.722
flat angles C4'-P-C4' energy: -22.036
flat angles P-C4'-P energy: -11.251
tors. eta vs tors. theta energy: -24.355
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 486
Temperature: 1.092857
Total energy: -310.713926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.713926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.921750 (E_RNA)
where:
Base-Base interactions energy: -221.455
where: short stacking energy: -83.185
Base-Backbone interact. energy: -0.551
local terms energy: -88.916114
where:
bonds (distance) C4'-P energy: -16.969
bonds (distance) P-C4' energy: -16.162
flat angles C4'-P-C4' energy: -21.575
flat angles P-C4'-P energy: -14.796
tors. eta vs tors. theta energy: -19.414
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: 8
=====================================
Write number: 486
Temperature: 1.157143
Total energy: -312.126006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.126006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.145503 (E_RNA)
where:
Base-Base interactions energy: -230.245
where: short stacking energy: -80.099
Base-Backbone interact. energy: -0.593
local terms energy: -81.307568
where:
bonds (distance) C4'-P energy: -20.548
bonds (distance) P-C4' energy: -17.110
flat angles C4'-P-C4' energy: -16.956
flat angles P-C4'-P energy: -10.936
tors. eta vs tors. theta energy: -15.758
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 486
Temperature: 1.221429
Total energy: -307.562030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.562030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.930344 (E_RNA)
where:
Base-Base interactions energy: -219.585
where: short stacking energy: -89.090
Base-Backbone interact. energy: 1.061
local terms energy: -89.406086
where:
bonds (distance) C4'-P energy: -14.483
bonds (distance) P-C4' energy: -20.605
flat angles C4'-P-C4' energy: -19.389
flat angles P-C4'-P energy: -12.082
tors. eta vs tors. theta energy: -22.847
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 486
Temperature: 1.285714
Total energy: -288.850666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.850666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.121870 (E_RNA)
where:
Base-Base interactions energy: -208.964
where: short stacking energy: -87.620
Base-Backbone interact. energy: -0.498
local terms energy: -79.659410
where:
bonds (distance) C4'-P energy: -20.147
bonds (distance) P-C4' energy: -14.424
flat angles C4'-P-C4' energy: -16.894
flat angles P-C4'-P energy: -11.153
tors. eta vs tors. theta energy: -17.042
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -287.038955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.038955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.349807 (E_RNA)
where:
Base-Base interactions energy: -199.485
where: short stacking energy: -83.118
Base-Backbone interact. energy: -0.253
local terms energy: -87.611861
where:
bonds (distance) C4'-P energy: -19.678
bonds (distance) P-C4' energy: -10.172
flat angles C4'-P-C4' energy: -20.473
flat angles P-C4'-P energy: -13.559
tors. eta vs tors. theta energy: -23.730
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -352.932791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.932791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.168613 (E_RNA)
where:
Base-Base interactions energy: -243.638
where: short stacking energy: -102.063
Base-Backbone interact. energy: -0.339
local terms energy: -109.191404
where:
bonds (distance) C4'-P energy: -19.011
bonds (distance) P-C4' energy: -19.992
flat angles C4'-P-C4' energy: -23.362
flat angles P-C4'-P energy: -17.683
tors. eta vs tors. theta energy: -29.144
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: 1
=====================================
Write number: 487
Temperature: 0.964286
Total energy: -341.917898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.917898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.977540 (E_RNA)
where:
Base-Base interactions energy: -238.150
where: short stacking energy: -107.176
Base-Backbone interact. energy: -0.902
local terms energy: -102.926208
where:
bonds (distance) C4'-P energy: -14.831
bonds (distance) P-C4' energy: -20.535
flat angles C4'-P-C4' energy: -23.105
flat angles P-C4'-P energy: -19.017
tors. eta vs tors. theta energy: -25.439
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 487
Temperature: 1.028571
Total energy: -326.961131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.961131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.036816 (E_RNA)
where:
Base-Base interactions energy: -232.033
where: short stacking energy: -88.908
Base-Backbone interact. energy: -0.383
local terms energy: -94.620796
where:
bonds (distance) C4'-P energy: -20.332
bonds (distance) P-C4' energy: -17.041
flat angles C4'-P-C4' energy: -21.211
flat angles P-C4'-P energy: -12.967
tors. eta vs tors. theta energy: -23.069
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 487
Temperature: 1.092857
Total energy: -321.053972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.053972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.161602 (E_RNA)
where:
Base-Base interactions energy: -222.274
where: short stacking energy: -88.405
Base-Backbone interact. energy: -0.468
local terms energy: -98.419187
where:
bonds (distance) C4'-P energy: -17.881
bonds (distance) P-C4' energy: -22.014
flat angles C4'-P-C4' energy: -19.924
flat angles P-C4'-P energy: -15.520
tors. eta vs tors. theta energy: -23.080
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: 487
Temperature: 1.157143
Total energy: -306.822315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.822315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.867458 (E_RNA)
where:
Base-Base interactions energy: -216.649
where: short stacking energy: -77.698
Base-Backbone interact. energy: -0.235
local terms energy: -89.982961
where:
bonds (distance) C4'-P energy: -18.742
bonds (distance) P-C4' energy: -14.758
flat angles C4'-P-C4' energy: -21.814
flat angles P-C4'-P energy: -16.264
tors. eta vs tors. theta energy: -18.405
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: 2
=====================================
Write number: 487
Temperature: 1.221429
Total energy: -305.870511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.870511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.129023 (E_RNA)
where:
Base-Base interactions energy: -216.526
where: short stacking energy: -80.492
Base-Backbone interact. energy: 0.244
local terms energy: -89.846451
where:
bonds (distance) C4'-P energy: -18.531
bonds (distance) P-C4' energy: -19.309
flat angles C4'-P-C4' energy: -21.953
flat angles P-C4'-P energy: -8.851
tors. eta vs tors. theta energy: -21.202
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: 487
Temperature: 1.285714
Total energy: -285.052883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.052883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.120151 (E_RNA)
where:
Base-Base interactions energy: -219.345
where: short stacking energy: -78.452
Base-Backbone interact. energy: -0.191
local terms energy: -65.583373
where:
bonds (distance) C4'-P energy: -9.356
bonds (distance) P-C4' energy: -13.338
flat angles C4'-P-C4' energy: -12.470
flat angles P-C4'-P energy: -10.393
tors. eta vs tors. theta energy: -20.025
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: 5
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -281.247320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.247320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.321516 (E_RNA)
where:
Base-Base interactions energy: -196.832
where: short stacking energy: -72.293
Base-Backbone interact. energy: 0.450
local terms energy: -84.939819
where:
bonds (distance) C4'-P energy: -21.909
bonds (distance) P-C4' energy: -19.487
flat angles C4'-P-C4' energy: -14.884
flat angles P-C4'-P energy: -10.857
tors. eta vs tors. theta energy: -17.802
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: 3
=====================================
Write number: 488
Temperature: 0.900000
Total energy: -349.327356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.327356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.674509 (E_RNA)
where:
Base-Base interactions energy: -254.106
where: short stacking energy: -106.403
Base-Backbone interact. energy: -0.013
local terms energy: -95.556296
where:
bonds (distance) C4'-P energy: -14.417
bonds (distance) P-C4' energy: -19.976
flat angles C4'-P-C4' energy: -21.411
flat angles P-C4'-P energy: -14.011
tors. eta vs tors. theta energy: -25.742
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: 1
=====================================
Write number: 488
Temperature: 0.964286
Total energy: -330.790698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.790698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.853151 (E_RNA)
where:
Base-Base interactions energy: -233.268
where: short stacking energy: -92.811
Base-Backbone interact. energy: -0.445
local terms energy: -97.139908
where:
bonds (distance) C4'-P energy: -16.854
bonds (distance) P-C4' energy: -21.210
flat angles C4'-P-C4' energy: -21.476
flat angles P-C4'-P energy: -14.313
tors. eta vs tors. theta energy: -23.287
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 488
Temperature: 1.028571
Total energy: -332.357453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.357453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.361097 (E_RNA)
where:
Base-Base interactions energy: -243.358
where: short stacking energy: -93.542
Base-Backbone interact. energy: -0.599
local terms energy: -88.403956
where:
bonds (distance) C4'-P energy: -13.383
bonds (distance) P-C4' energy: -17.415
flat angles C4'-P-C4' energy: -19.120
flat angles P-C4'-P energy: -15.357
tors. eta vs tors. theta energy: -23.129
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: 7
=====================================
Write number: 488
Temperature: 1.092857
Total energy: -315.443736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.443736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.443736 (E_RNA)
where:
Base-Base interactions energy: -233.286
where: short stacking energy: -87.056
Base-Backbone interact. energy: -1.176
local terms energy: -80.981189
where:
bonds (distance) C4'-P energy: -19.435
bonds (distance) P-C4' energy: -14.007
flat angles C4'-P-C4' energy: -17.594
flat angles P-C4'-P energy: -9.411
tors. eta vs tors. theta energy: -20.534
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 488
Temperature: 1.157143
Total energy: -319.619878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.619878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.932596 (E_RNA)
where:
Base-Base interactions energy: -227.079
where: short stacking energy: -88.673
Base-Backbone interact. energy: -0.805
local terms energy: -92.048631
where:
bonds (distance) C4'-P energy: -19.513
bonds (distance) P-C4' energy: -19.781
flat angles C4'-P-C4' energy: -19.351
flat angles P-C4'-P energy: -12.336
tors. eta vs tors. theta energy: -21.068
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: 2
=====================================
Write number: 488
Temperature: 1.221429
Total energy: -304.230916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.230916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.422571 (E_RNA)
where:
Base-Base interactions energy: -216.994
where: short stacking energy: -90.206
Base-Backbone interact. energy: -0.797
local terms energy: -86.631696
where:
bonds (distance) C4'-P energy: -16.478
bonds (distance) P-C4' energy: -14.872
flat angles C4'-P-C4' energy: -17.832
flat angles P-C4'-P energy: -13.516
tors. eta vs tors. theta energy: -23.933
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: 5
=====================================
Write number: 488
Temperature: 1.285714
Total energy: -301.601710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.601710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.656448 (E_RNA)
where:
Base-Base interactions energy: -207.022
where: short stacking energy: -80.673
Base-Backbone interact. energy: -0.612
local terms energy: -94.022452
where:
bonds (distance) C4'-P energy: -21.463
bonds (distance) P-C4' energy: -15.534
flat angles C4'-P-C4' energy: -20.930
flat angles P-C4'-P energy: -15.908
tors. eta vs tors. theta energy: -20.187
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: 8, replica: 4
=====================================
Write number: 488
Temperature: 1.350000
Total energy: -278.029592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.029592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.206029 (E_RNA)
where:
Base-Base interactions energy: -195.732
where: short stacking energy: -78.084
Base-Backbone interact. energy: -1.342
local terms energy: -81.132083
where:
bonds (distance) C4'-P energy: -14.140
bonds (distance) P-C4' energy: -18.437
flat angles C4'-P-C4' energy: -19.623
flat angles P-C4'-P energy: -13.740
tors. eta vs tors. theta energy: -15.193
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 489
Temperature: 0.900000
Total energy: -348.309247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.309247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.337986 (E_RNA)
where:
Base-Base interactions energy: -250.156
where: short stacking energy: -95.561
Base-Backbone interact. energy: -0.755
local terms energy: -97.427316
where:
bonds (distance) C4'-P energy: -23.015
bonds (distance) P-C4' energy: -16.792
flat angles C4'-P-C4' energy: -16.822
flat angles P-C4'-P energy: -14.547
tors. eta vs tors. theta energy: -26.252
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: 489
Temperature: 0.964286
Total energy: -345.975936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.975936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.977359 (E_RNA)
where:
Base-Base interactions energy: -250.954
where: short stacking energy: -95.464
Base-Backbone interact. energy: -0.224
local terms energy: -94.799381
where:
bonds (distance) C4'-P energy: -18.015
bonds (distance) P-C4' energy: -17.413
flat angles C4'-P-C4' energy: -23.090
flat angles P-C4'-P energy: -11.521
tors. eta vs tors. theta energy: -24.761
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: 1
=====================================
Write number: 489
Temperature: 1.028571
Total energy: -329.946682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.946682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.025256 (E_RNA)
where:
Base-Base interactions energy: -238.446
where: short stacking energy: -91.848
Base-Backbone interact. energy: 0.577
local terms energy: -92.156730
where:
bonds (distance) C4'-P energy: -18.373
bonds (distance) P-C4' energy: -19.116
flat angles C4'-P-C4' energy: -17.095
flat angles P-C4'-P energy: -12.899
tors. eta vs tors. theta energy: -24.674
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: 489
Temperature: 1.092857
Total energy: -313.723981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.723981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.723981 (E_RNA)
where:
Base-Base interactions energy: -215.784
where: short stacking energy: -86.556
Base-Backbone interact. energy: -0.587
local terms energy: -97.353070
where:
bonds (distance) C4'-P energy: -14.172
bonds (distance) P-C4' energy: -22.613
flat angles C4'-P-C4' energy: -24.424
flat angles P-C4'-P energy: -14.312
tors. eta vs tors. theta energy: -21.832
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 489
Temperature: 1.157143
Total energy: -312.419876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.419876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.483276 (E_RNA)
where:
Base-Base interactions energy: -232.671
where: short stacking energy: -93.684
Base-Backbone interact. energy: -1.110
local terms energy: -78.702127
where:
bonds (distance) C4'-P energy: -16.069
bonds (distance) P-C4' energy: -11.368
flat angles C4'-P-C4' energy: -18.010
flat angles P-C4'-P energy: -10.629
tors. eta vs tors. theta energy: -22.627
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 489
Temperature: 1.221429
Total energy: -286.640223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.640223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.459423 (E_RNA)
where:
Base-Base interactions energy: -202.670
where: short stacking energy: -87.925
Base-Backbone interact. energy: -0.058
local terms energy: -84.731415
where:
bonds (distance) C4'-P energy: -10.878
bonds (distance) P-C4' energy: -19.424
flat angles C4'-P-C4' energy: -17.030
flat angles P-C4'-P energy: -15.120
tors. eta vs tors. theta energy: -22.280
Dist. restrs. and SS energy: 0.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 489
Temperature: 1.285714
Total energy: -299.363761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.363761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.397845 (E_RNA)
where:
Base-Base interactions energy: -217.496
where: short stacking energy: -82.130
Base-Backbone interact. energy: -0.735
local terms energy: -81.166755
where:
bonds (distance) C4'-P energy: -14.843
bonds (distance) P-C4' energy: -16.215
flat angles C4'-P-C4' energy: -20.155
flat angles P-C4'-P energy: -8.978
tors. eta vs tors. theta energy: -20.975
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -291.002629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.002629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.083664 (E_RNA)
where:
Base-Base interactions energy: -214.994
where: short stacking energy: -79.335
Base-Backbone interact. energy: -0.783
local terms energy: -75.306649
where:
bonds (distance) C4'-P energy: -18.700
bonds (distance) P-C4' energy: -15.355
flat angles C4'-P-C4' energy: -10.459
flat angles P-C4'-P energy: -12.788
tors. eta vs tors. theta energy: -18.005
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 490
Temperature: 0.900000
Total energy: -351.238660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.238660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.305228 (E_RNA)
where:
Base-Base interactions energy: -256.694
where: short stacking energy: -105.203
Base-Backbone interact. energy: 0.232
local terms energy: -94.843820
where:
bonds (distance) C4'-P energy: -19.517
bonds (distance) P-C4' energy: -19.573
flat angles C4'-P-C4' energy: -21.170
flat angles P-C4'-P energy: -10.981
tors. eta vs tors. theta energy: -23.603
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 490
Temperature: 0.964286
Total energy: -330.618249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.618249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.801772 (E_RNA)
where:
Base-Base interactions energy: -232.028
where: short stacking energy: -103.492
Base-Backbone interact. energy: -0.882
local terms energy: -97.891420
where:
bonds (distance) C4'-P energy: -20.451
bonds (distance) P-C4' energy: -18.145
flat angles C4'-P-C4' energy: -18.493
flat angles P-C4'-P energy: -14.466
tors. eta vs tors. theta energy: -26.336
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 490
Temperature: 1.028571
Total energy: -329.674670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.674670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.971415 (E_RNA)
where:
Base-Base interactions energy: -228.327
where: short stacking energy: -95.783
Base-Backbone interact. energy: -1.120
local terms energy: -100.524351
where:
bonds (distance) C4'-P energy: -17.705
bonds (distance) P-C4' energy: -23.392
flat angles C4'-P-C4' energy: -21.895
flat angles P-C4'-P energy: -16.874
tors. eta vs tors. theta energy: -20.658
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: 1
=====================================
Write number: 490
Temperature: 1.092857
Total energy: -311.728466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.728466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.783818 (E_RNA)
where:
Base-Base interactions energy: -221.415
where: short stacking energy: -80.610
Base-Backbone interact. energy: -0.674
local terms energy: -89.695134
where:
bonds (distance) C4'-P energy: -18.292
bonds (distance) P-C4' energy: -15.323
flat angles C4'-P-C4' energy: -17.872
flat angles P-C4'-P energy: -16.771
tors. eta vs tors. theta energy: -21.437
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: 7
=====================================
Write number: 490
Temperature: 1.157143
Total energy: -317.378686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.378686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.473558 (E_RNA)
where:
Base-Base interactions energy: -229.185
where: short stacking energy: -95.078
Base-Backbone interact. energy: 0.011
local terms energy: -88.300237
where:
bonds (distance) C4'-P energy: -16.615
bonds (distance) P-C4' energy: -21.650
flat angles C4'-P-C4' energy: -16.169
flat angles P-C4'-P energy: -11.668
tors. eta vs tors. theta energy: -22.198
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: 490
Temperature: 1.221429
Total energy: -300.878414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.878414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.134756 (E_RNA)
where:
Base-Base interactions energy: -212.922
where: short stacking energy: -90.816
Base-Backbone interact. energy: -0.707
local terms energy: -87.505343
where:
bonds (distance) C4'-P energy: -17.158
bonds (distance) P-C4' energy: -14.060
flat angles C4'-P-C4' energy: -21.153
flat angles P-C4'-P energy: -13.119
tors. eta vs tors. theta energy: -22.015
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: 490
Temperature: 1.285714
Total energy: -289.593227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.593227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.822677 (E_RNA)
where:
Base-Base interactions energy: -209.566
where: short stacking energy: -85.485
Base-Backbone interact. energy: -0.141
local terms energy: -80.116046
where:
bonds (distance) C4'-P energy: -20.758
bonds (distance) P-C4' energy: -15.117
flat angles C4'-P-C4' energy: -12.497
flat angles P-C4'-P energy: -10.192
tors. eta vs tors. theta energy: -21.552
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 490
Temperature: 1.350000
Total energy: -295.259216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.259216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.389665 (E_RNA)
where:
Base-Base interactions energy: -218.559
where: short stacking energy: -89.836
Base-Backbone interact. energy: -0.669
local terms energy: -76.160828
where:
bonds (distance) C4'-P energy: -14.793
bonds (distance) P-C4' energy: -20.905
flat angles C4'-P-C4' energy: -15.343
flat angles P-C4'-P energy: -4.753
tors. eta vs tors. theta energy: -20.368
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 491
Temperature: 0.900000
Total energy: -361.432643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.432643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.500337 (E_RNA)
where:
Base-Base interactions energy: -262.003
where: short stacking energy: -100.292
Base-Backbone interact. energy: -0.122
local terms energy: -99.375138
where:
bonds (distance) C4'-P energy: -20.978
bonds (distance) P-C4' energy: -20.675
flat angles C4'-P-C4' energy: -18.971
flat angles P-C4'-P energy: -13.017
tors. eta vs tors. theta energy: -25.733
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 491
Temperature: 0.964286
Total energy: -328.072090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.072090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.093495 (E_RNA)
where:
Base-Base interactions energy: -228.115
where: short stacking energy: -90.043
Base-Backbone interact. energy: -1.108
local terms energy: -98.871183
where:
bonds (distance) C4'-P energy: -20.010
bonds (distance) P-C4' energy: -21.665
flat angles C4'-P-C4' energy: -18.300
flat angles P-C4'-P energy: -15.582
tors. eta vs tors. theta energy: -23.315
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: 6
=====================================
Write number: 491
Temperature: 1.028571
Total energy: -332.710892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.710892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.749685 (E_RNA)
where:
Base-Base interactions energy: -238.527
where: short stacking energy: -93.963
Base-Backbone interact. energy: -0.631
local terms energy: -93.592233
where:
bonds (distance) C4'-P energy: -20.709
bonds (distance) P-C4' energy: -16.591
flat angles C4'-P-C4' energy: -18.014
flat angles P-C4'-P energy: -15.405
tors. eta vs tors. theta energy: -22.873
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 491
Temperature: 1.092857
Total energy: -328.278016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.278016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.457663 (E_RNA)
where:
Base-Base interactions energy: -240.737
where: short stacking energy: -90.477
Base-Backbone interact. energy: -0.145
local terms energy: -87.575434
where:
bonds (distance) C4'-P energy: -10.091
bonds (distance) P-C4' energy: -20.825
flat angles C4'-P-C4' energy: -22.906
flat angles P-C4'-P energy: -15.367
tors. eta vs tors. theta energy: -18.387
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: 491
Temperature: 1.157143
Total energy: -312.271038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.271038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.325747 (E_RNA)
where:
Base-Base interactions energy: -217.418
where: short stacking energy: -77.191
Base-Backbone interact. energy: -0.989
local terms energy: -93.919106
where:
bonds (distance) C4'-P energy: -21.441
bonds (distance) P-C4' energy: -13.939
flat angles C4'-P-C4' energy: -21.292
flat angles P-C4'-P energy: -16.333
tors. eta vs tors. theta energy: -20.913
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 491
Temperature: 1.221429
Total energy: -299.456923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.456923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.655526 (E_RNA)
where:
Base-Base interactions energy: -214.218
where: short stacking energy: -78.584
Base-Backbone interact. energy: 0.126
local terms energy: -85.563065
where:
bonds (distance) C4'-P energy: -18.317
bonds (distance) P-C4' energy: -18.140
flat angles C4'-P-C4' energy: -15.747
flat angles P-C4'-P energy: -13.441
tors. eta vs tors. theta energy: -19.918
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: 5
=====================================
Write number: 491
Temperature: 1.285714
Total energy: -297.807918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.807918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.542238 (E_RNA)
where:
Base-Base interactions energy: -222.425
where: short stacking energy: -86.212
Base-Backbone interact. energy: -0.437
local terms energy: -75.680324
where:
bonds (distance) C4'-P energy: -8.389
bonds (distance) P-C4' energy: -12.986
flat angles C4'-P-C4' energy: -21.268
flat angles P-C4'-P energy: -12.658
tors. eta vs tors. theta energy: -20.379
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: 8, replica: 2
=====================================
Write number: 491
Temperature: 1.350000
Total energy: -288.757133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.757133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.796873 (E_RNA)
where:
Base-Base interactions energy: -218.005
where: short stacking energy: -81.531
Base-Backbone interact. energy: -0.621
local terms energy: -70.170940
where:
bonds (distance) C4'-P energy: -7.807
bonds (distance) P-C4' energy: -13.646
flat angles C4'-P-C4' energy: -18.452
flat angles P-C4'-P energy: -13.252
tors. eta vs tors. theta energy: -17.014
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: 1, replica: 8
=====================================
Write number: 492
Temperature: 0.900000
Total energy: -339.322367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.322367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.325678 (E_RNA)
where:
Base-Base interactions energy: -239.127
where: short stacking energy: -92.555
Base-Backbone interact. energy: -0.680
local terms energy: -99.518473
where:
bonds (distance) C4'-P energy: -21.377
bonds (distance) P-C4' energy: -17.328
flat angles C4'-P-C4' energy: -23.501
flat angles P-C4'-P energy: -14.324
tors. eta vs tors. theta energy: -22.989
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 492
Temperature: 0.964286
Total energy: -344.620698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.620698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.692146 (E_RNA)
where:
Base-Base interactions energy: -237.679
where: short stacking energy: -98.500
Base-Backbone interact. energy: -0.061
local terms energy: -106.951473
where:
bonds (distance) C4'-P energy: -18.999
bonds (distance) P-C4' energy: -23.029
flat angles C4'-P-C4' energy: -22.644
flat angles P-C4'-P energy: -15.653
tors. eta vs tors. theta energy: -26.626
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: 492
Temperature: 1.028571
Total energy: -328.539391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.539391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.893208 (E_RNA)
where:
Base-Base interactions energy: -237.673
where: short stacking energy: -99.335
Base-Backbone interact. energy: -0.371
local terms energy: -90.849035
where:
bonds (distance) C4'-P energy: -13.045
bonds (distance) P-C4' energy: -19.904
flat angles C4'-P-C4' energy: -21.154
flat angles P-C4'-P energy: -11.710
tors. eta vs tors. theta energy: -25.037
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 492
Temperature: 1.092857
Total energy: -324.845306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.845306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.029346 (E_RNA)
where:
Base-Base interactions energy: -239.918
where: short stacking energy: -82.456
Base-Backbone interact. energy: -0.628
local terms energy: -84.483744
where:
bonds (distance) C4'-P energy: -16.358
bonds (distance) P-C4' energy: -15.202
flat angles C4'-P-C4' energy: -20.740
flat angles P-C4'-P energy: -12.168
tors. eta vs tors. theta energy: -20.016
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 492
Temperature: 1.157143
Total energy: -305.979075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.979075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.084967 (E_RNA)
where:
Base-Base interactions energy: -216.973
where: short stacking energy: -89.931
Base-Backbone interact. energy: 1.059
local terms energy: -90.170681
where:
bonds (distance) C4'-P energy: -11.754
bonds (distance) P-C4' energy: -20.243
flat angles C4'-P-C4' energy: -18.604
flat angles P-C4'-P energy: -13.354
tors. eta vs tors. theta energy: -26.216
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 492
Temperature: 1.221429
Total energy: -289.682110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.682110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.806684 (E_RNA)
where:
Base-Base interactions energy: -209.268
where: short stacking energy: -77.846
Base-Backbone interact. energy: -0.395
local terms energy: -80.143320
where:
bonds (distance) C4'-P energy: -21.554
bonds (distance) P-C4' energy: -13.352
flat angles C4'-P-C4' energy: -13.185
flat angles P-C4'-P energy: -14.670
tors. eta vs tors. theta energy: -17.382
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: 2
=====================================
Write number: 492
Temperature: 1.285714
Total energy: -308.790232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.790232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.020369 (E_RNA)
where:
Base-Base interactions energy: -231.941
where: short stacking energy: -87.979
Base-Backbone interact. energy: -0.787
local terms energy: -76.292853
where:
bonds (distance) C4'-P energy: -9.412
bonds (distance) P-C4' energy: -19.669
flat angles C4'-P-C4' energy: -16.091
flat angles P-C4'-P energy: -12.612
tors. eta vs tors. theta energy: -18.510
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: 5
=====================================
Write number: 492
Temperature: 1.350000
Total energy: -281.318765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.318765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.598864 (E_RNA)
where:
Base-Base interactions energy: -202.562
where: short stacking energy: -72.364
Base-Backbone interact. energy: -0.459
local terms energy: -78.577902
where:
bonds (distance) C4'-P energy: -11.765
bonds (distance) P-C4' energy: -19.758
flat angles C4'-P-C4' energy: -15.895
flat angles P-C4'-P energy: -11.623
tors. eta vs tors. theta energy: -19.537
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: 8
=====================================
Write number: 493
Temperature: 0.900000
Total energy: -337.071960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.071960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.078697 (E_RNA)
where:
Base-Base interactions energy: -237.499
where: short stacking energy: -84.662
Base-Backbone interact. energy: -0.341
local terms energy: -99.238529
where:
bonds (distance) C4'-P energy: -18.643
bonds (distance) P-C4' energy: -19.075
flat angles C4'-P-C4' energy: -20.722
flat angles P-C4'-P energy: -15.184
tors. eta vs tors. theta energy: -25.614
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 493
Temperature: 0.964286
Total energy: -346.130958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.130958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.195104 (E_RNA)
where:
Base-Base interactions energy: -249.737
where: short stacking energy: -96.252
Base-Backbone interact. energy: -0.969
local terms energy: -95.488572
where:
bonds (distance) C4'-P energy: -15.953
bonds (distance) P-C4' energy: -18.670
flat angles C4'-P-C4' energy: -24.677
flat angles P-C4'-P energy: -11.958
tors. eta vs tors. theta energy: -24.230
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: 493
Temperature: 1.028571
Total energy: -336.967285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.967285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.967285 (E_RNA)
where:
Base-Base interactions energy: -241.696
where: short stacking energy: -88.838
Base-Backbone interact. energy: 1.378
local terms energy: -96.648985
where:
bonds (distance) C4'-P energy: -20.410
bonds (distance) P-C4' energy: -19.481
flat angles C4'-P-C4' energy: -20.348
flat angles P-C4'-P energy: -13.771
tors. eta vs tors. theta energy: -22.640
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 493
Temperature: 1.092857
Total energy: -311.563888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.563888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.816160 (E_RNA)
where:
Base-Base interactions energy: -222.980
where: short stacking energy: -74.205
Base-Backbone interact. energy: 2.860
local terms energy: -91.695785
where:
bonds (distance) C4'-P energy: -15.183
bonds (distance) P-C4' energy: -20.972
flat angles C4'-P-C4' energy: -19.123
flat angles P-C4'-P energy: -14.180
tors. eta vs tors. theta energy: -22.238
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 493
Temperature: 1.157143
Total energy: -302.610278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.610278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.807945 (E_RNA)
where:
Base-Base interactions energy: -223.156
where: short stacking energy: -90.089
Base-Backbone interact. energy: -0.320
local terms energy: -79.331751
where:
bonds (distance) C4'-P energy: -11.923
bonds (distance) P-C4' energy: -17.561
flat angles C4'-P-C4' energy: -17.796
flat angles P-C4'-P energy: -12.398
tors. eta vs tors. theta energy: -19.654
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 493
Temperature: 1.221429
Total energy: -307.313341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.313341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.357623 (E_RNA)
where:
Base-Base interactions energy: -232.296
where: short stacking energy: -91.867
Base-Backbone interact. energy: -0.515
local terms energy: -74.546781
where:
bonds (distance) C4'-P energy: -18.268
bonds (distance) P-C4' energy: -13.073
flat angles C4'-P-C4' energy: -15.017
flat angles P-C4'-P energy: -9.655
tors. eta vs tors. theta energy: -18.534
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: 1
=====================================
Write number: 493
Temperature: 1.285714
Total energy: -295.633915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.633915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.666256 (E_RNA)
where:
Base-Base interactions energy: -227.494
where: short stacking energy: -85.788
Base-Backbone interact. energy: 3.722
local terms energy: -71.894869
where:
bonds (distance) C4'-P energy: -7.880
bonds (distance) P-C4' energy: -12.068
flat angles C4'-P-C4' energy: -19.305
flat angles P-C4'-P energy: -11.777
tors. eta vs tors. theta energy: -20.864
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 493
Temperature: 1.350000
Total energy: -282.888030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.888030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.917567 (E_RNA)
where:
Base-Base interactions energy: -203.820
where: short stacking energy: -78.103
Base-Backbone interact. energy: -0.641
local terms energy: -78.457333
where:
bonds (distance) C4'-P energy: -17.357
bonds (distance) P-C4' energy: -18.575
flat angles C4'-P-C4' energy: -14.561
flat angles P-C4'-P energy: -13.348
tors. eta vs tors. theta energy: -14.617
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 494
Temperature: 0.900000
Total energy: -343.025037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.025037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.241200 (E_RNA)
where:
Base-Base interactions energy: -243.532
where: short stacking energy: -93.438
Base-Backbone interact. energy: 0.073
local terms energy: -99.782345
where:
bonds (distance) C4'-P energy: -17.922
bonds (distance) P-C4' energy: -19.011
flat angles C4'-P-C4' energy: -20.500
flat angles P-C4'-P energy: -13.530
tors. eta vs tors. theta energy: -28.819
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: 494
Temperature: 0.964286
Total energy: -338.806816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.806816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.178987 (E_RNA)
where:
Base-Base interactions energy: -241.847
where: short stacking energy: -89.785
Base-Backbone interact. energy: -1.120
local terms energy: -96.212779
where:
bonds (distance) C4'-P energy: -18.180
bonds (distance) P-C4' energy: -21.539
flat angles C4'-P-C4' energy: -21.345
flat angles P-C4'-P energy: -12.830
tors. eta vs tors. theta energy: -22.319
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 494
Temperature: 1.028571
Total energy: -319.825565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.825565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.104380 (E_RNA)
where:
Base-Base interactions energy: -232.705
where: short stacking energy: -96.570
Base-Backbone interact. energy: -0.154
local terms energy: -87.245209
where:
bonds (distance) C4'-P energy: -19.574
bonds (distance) P-C4' energy: -16.497
flat angles C4'-P-C4' energy: -19.932
flat angles P-C4'-P energy: -9.770
tors. eta vs tors. theta energy: -21.473
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: 494
Temperature: 1.092857
Total energy: -325.437236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.437236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.571678 (E_RNA)
where:
Base-Base interactions energy: -223.872
where: short stacking energy: -97.139
Base-Backbone interact. energy: 0.371
local terms energy: -102.070345
where:
bonds (distance) C4'-P energy: -18.577
bonds (distance) P-C4' energy: -22.440
flat angles C4'-P-C4' energy: -19.668
flat angles P-C4'-P energy: -14.999
tors. eta vs tors. theta energy: -26.386
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: 2
=====================================
Write number: 494
Temperature: 1.157143
Total energy: -318.882936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.882936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.045730 (E_RNA)
where:
Base-Base interactions energy: -232.741
where: short stacking energy: -81.227
Base-Backbone interact. energy: -0.154
local terms energy: -86.150624
where:
bonds (distance) C4'-P energy: -20.863
bonds (distance) P-C4' energy: -18.935
flat angles C4'-P-C4' energy: -17.248
flat angles P-C4'-P energy: -11.251
tors. eta vs tors. theta energy: -17.854
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: 4
=====================================
Write number: 494
Temperature: 1.221429
Total energy: -290.100525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.100525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.286536 (E_RNA)
where:
Base-Base interactions energy: -205.912
where: short stacking energy: -79.696
Base-Backbone interact. energy: -0.431
local terms energy: -83.943930
where:
bonds (distance) C4'-P energy: -21.165
bonds (distance) P-C4' energy: -18.705
flat angles C4'-P-C4' energy: -17.724
flat angles P-C4'-P energy: -7.942
tors. eta vs tors. theta energy: -18.408
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 494
Temperature: 1.285714
Total energy: -302.859093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.859093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.235748 (E_RNA)
where:
Base-Base interactions energy: -211.825
where: short stacking energy: -83.153
Base-Backbone interact. energy: -0.998
local terms energy: -90.413448
where:
bonds (distance) C4'-P energy: -14.490
bonds (distance) P-C4' energy: -18.780
flat angles C4'-P-C4' energy: -22.676
flat angles P-C4'-P energy: -10.350
tors. eta vs tors. theta energy: -24.117
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: 1
=====================================
Write number: 494
Temperature: 1.350000
Total energy: -291.207336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.207336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.752320 (E_RNA)
where:
Base-Base interactions energy: -204.370
where: short stacking energy: -78.162
Base-Backbone interact. energy: -0.654
local terms energy: -86.728799
where:
bonds (distance) C4'-P energy: -14.192
bonds (distance) P-C4' energy: -17.202
flat angles C4'-P-C4' energy: -15.947
flat angles P-C4'-P energy: -16.948
tors. eta vs tors. theta energy: -22.439
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 495
Temperature: 0.900000
Total energy: -352.370075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.370075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.651564 (E_RNA)
where:
Base-Base interactions energy: -253.580
where: short stacking energy: -103.073
Base-Backbone interact. energy: 1.715
local terms energy: -100.786506
where:
bonds (distance) C4'-P energy: -20.001
bonds (distance) P-C4' energy: -19.531
flat angles C4'-P-C4' energy: -22.004
flat angles P-C4'-P energy: -13.746
tors. eta vs tors. theta energy: -25.504
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 495
Temperature: 0.964286
Total energy: -342.089498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.089498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.304684 (E_RNA)
where:
Base-Base interactions energy: -248.238
where: short stacking energy: -95.004
Base-Backbone interact. energy: -0.281
local terms energy: -93.785915
where:
bonds (distance) C4'-P energy: -17.425
bonds (distance) P-C4' energy: -20.312
flat angles C4'-P-C4' energy: -18.950
flat angles P-C4'-P energy: -14.809
tors. eta vs tors. theta energy: -22.290
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 495
Temperature: 1.028571
Total energy: -325.721708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.721708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.830291 (E_RNA)
where:
Base-Base interactions energy: -239.946
where: short stacking energy: -96.127
Base-Backbone interact. energy: -0.285
local terms energy: -85.599864
where:
bonds (distance) C4'-P energy: -16.466
bonds (distance) P-C4' energy: -15.656
flat angles C4'-P-C4' energy: -21.720
flat angles P-C4'-P energy: -11.115
tors. eta vs tors. theta energy: -20.643
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: 495
Temperature: 1.092857
Total energy: -309.495093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.495093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.603021 (E_RNA)
where:
Base-Base interactions energy: -227.220
where: short stacking energy: -88.010
Base-Backbone interact. energy: -0.478
local terms energy: -81.905759
where:
bonds (distance) C4'-P energy: -20.266
bonds (distance) P-C4' energy: -17.218
flat angles C4'-P-C4' energy: -16.056
flat angles P-C4'-P energy: -10.108
tors. eta vs tors. theta energy: -18.258
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 495
Temperature: 1.157143
Total energy: -315.788123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.788123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.886711 (E_RNA)
where:
Base-Base interactions energy: -231.583
where: short stacking energy: -97.455
Base-Backbone interact. energy: 2.520
local terms energy: -86.823671
where:
bonds (distance) C4'-P energy: -15.282
bonds (distance) P-C4' energy: -17.198
flat angles C4'-P-C4' energy: -18.369
flat angles P-C4'-P energy: -14.012
tors. eta vs tors. theta energy: -21.963
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: 4
=====================================
Write number: 495
Temperature: 1.221429
Total energy: -294.906042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.906042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.081147 (E_RNA)
where:
Base-Base interactions energy: -200.939
where: short stacking energy: -77.715
Base-Backbone interact. energy: -1.375
local terms energy: -92.767391
where:
bonds (distance) C4'-P energy: -22.192
bonds (distance) P-C4' energy: -18.226
flat angles C4'-P-C4' energy: -20.112
flat angles P-C4'-P energy: -13.255
tors. eta vs tors. theta energy: -18.982
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 495
Temperature: 1.285714
Total energy: -293.833163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.833163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.082090 (E_RNA)
where:
Base-Base interactions energy: -222.558
where: short stacking energy: -90.489
Base-Backbone interact. energy: -0.502
local terms energy: -71.022183
where:
bonds (distance) C4'-P energy: -14.745
bonds (distance) P-C4' energy: -9.188
flat angles C4'-P-C4' energy: -13.840
flat angles P-C4'-P energy: -11.590
tors. eta vs tors. theta energy: -21.659
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: 8, replica: 1
=====================================
Write number: 495
Temperature: 1.350000
Total energy: -279.515192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.515192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.900584 (E_RNA)
where:
Base-Base interactions energy: -200.471
where: short stacking energy: -75.993
Base-Backbone interact. energy: -0.564
local terms energy: -78.865255
where:
bonds (distance) C4'-P energy: -15.808
bonds (distance) P-C4' energy: -11.841
flat angles C4'-P-C4' energy: -22.093
flat angles P-C4'-P energy: -7.772
tors. eta vs tors. theta energy: -21.352
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 496
Temperature: 0.900000
Total energy: -354.187749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.187749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.205173 (E_RNA)
where:
Base-Base interactions energy: -264.168
where: short stacking energy: -102.404
Base-Backbone interact. energy: -0.444
local terms energy: -89.593127
where:
bonds (distance) C4'-P energy: -19.858
bonds (distance) P-C4' energy: -18.015
flat angles C4'-P-C4' energy: -17.776
flat angles P-C4'-P energy: -8.863
tors. eta vs tors. theta energy: -25.082
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 496
Temperature: 0.964286
Total energy: -343.956427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.956427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.011061 (E_RNA)
where:
Base-Base interactions energy: -244.372
where: short stacking energy: -99.901
Base-Backbone interact. energy: -0.573
local terms energy: -99.066844
where:
bonds (distance) C4'-P energy: -16.916
bonds (distance) P-C4' energy: -20.053
flat angles C4'-P-C4' energy: -22.414
flat angles P-C4'-P energy: -12.891
tors. eta vs tors. theta energy: -26.793
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 496
Temperature: 1.028571
Total energy: -321.546196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.546196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.596743 (E_RNA)
where:
Base-Base interactions energy: -235.693
where: short stacking energy: -91.089
Base-Backbone interact. energy: -0.208
local terms energy: -85.695850
where:
bonds (distance) C4'-P energy: -8.992
bonds (distance) P-C4' energy: -22.303
flat angles C4'-P-C4' energy: -19.488
flat angles P-C4'-P energy: -15.152
tors. eta vs tors. theta energy: -19.761
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 496
Temperature: 1.092857
Total energy: -313.296860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.296860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.470559 (E_RNA)
where:
Base-Base interactions energy: -218.893
where: short stacking energy: -89.959
Base-Backbone interact. energy: -0.433
local terms energy: -94.144329
where:
bonds (distance) C4'-P energy: -13.120
bonds (distance) P-C4' energy: -22.363
flat angles C4'-P-C4' energy: -21.055
flat angles P-C4'-P energy: -16.744
tors. eta vs tors. theta energy: -20.862
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 496
Temperature: 1.157143
Total energy: -324.557174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.557174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.661354 (E_RNA)
where:
Base-Base interactions energy: -229.370
where: short stacking energy: -83.589
Base-Backbone interact. energy: -0.669
local terms energy: -94.622532
where:
bonds (distance) C4'-P energy: -16.425
bonds (distance) P-C4' energy: -20.785
flat angles C4'-P-C4' energy: -19.986
flat angles P-C4'-P energy: -15.531
tors. eta vs tors. theta energy: -21.896
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: 496
Temperature: 1.221429
Total energy: -291.561448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.561448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.751198 (E_RNA)
where:
Base-Base interactions energy: -215.777
where: short stacking energy: -77.714
Base-Backbone interact. energy: 1.103
local terms energy: -77.077914
where:
bonds (distance) C4'-P energy: -18.452
bonds (distance) P-C4' energy: -15.435
flat angles C4'-P-C4' energy: -14.521
flat angles P-C4'-P energy: -10.053
tors. eta vs tors. theta energy: -18.616
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 496
Temperature: 1.285714
Total energy: -293.001787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.001787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.237780 (E_RNA)
where:
Base-Base interactions energy: -204.323
where: short stacking energy: -76.486
Base-Backbone interact. energy: -0.509
local terms energy: -88.406285
where:
bonds (distance) C4'-P energy: -18.996
bonds (distance) P-C4' energy: -17.059
flat angles C4'-P-C4' energy: -22.182
flat angles P-C4'-P energy: -11.215
tors. eta vs tors. theta energy: -18.954
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: 1
=====================================
Write number: 496
Temperature: 1.350000
Total energy: -282.982481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.982481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.082674 (E_RNA)
where:
Base-Base interactions energy: -214.393
where: short stacking energy: -70.834
Base-Backbone interact. energy: -0.249
local terms energy: -68.440620
where:
bonds (distance) C4'-P energy: -11.265
bonds (distance) P-C4' energy: -15.375
flat angles C4'-P-C4' energy: -14.944
flat angles P-C4'-P energy: -8.301
tors. eta vs tors. theta energy: -18.555
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 497
Temperature: 0.900000
Total energy: -352.962603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.962603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.970386 (E_RNA)
where:
Base-Base interactions energy: -263.518
where: short stacking energy: -98.079
Base-Backbone interact. energy: -0.519
local terms energy: -88.933095
where:
bonds (distance) C4'-P energy: -14.997
bonds (distance) P-C4' energy: -15.714
flat angles C4'-P-C4' energy: -21.852
flat angles P-C4'-P energy: -14.996
tors. eta vs tors. theta energy: -21.375
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: 497
Temperature: 0.964286
Total energy: -333.271066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.271066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.367454 (E_RNA)
where:
Base-Base interactions energy: -236.937
where: short stacking energy: -92.720
Base-Backbone interact. energy: 0.706
local terms energy: -97.137027
where:
bonds (distance) C4'-P energy: -19.550
bonds (distance) P-C4' energy: -21.824
flat angles C4'-P-C4' energy: -14.676
flat angles P-C4'-P energy: -15.022
tors. eta vs tors. theta energy: -26.064
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 497
Temperature: 1.028571
Total energy: -328.401335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.401335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.584118 (E_RNA)
where:
Base-Base interactions energy: -236.420
where: short stacking energy: -92.721
Base-Backbone interact. energy: 1.120
local terms energy: -93.284415
where:
bonds (distance) C4'-P energy: -17.642
bonds (distance) P-C4' energy: -18.952
flat angles C4'-P-C4' energy: -19.961
flat angles P-C4'-P energy: -15.926
tors. eta vs tors. theta energy: -20.804
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 497
Temperature: 1.092857
Total energy: -334.244070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.244070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.361806 (E_RNA)
where:
Base-Base interactions energy: -235.773
where: short stacking energy: -95.217
Base-Backbone interact. energy: -0.437
local terms energy: -98.151631
where:
bonds (distance) C4'-P energy: -20.772
bonds (distance) P-C4' energy: -18.450
flat angles C4'-P-C4' energy: -21.702
flat angles P-C4'-P energy: -12.488
tors. eta vs tors. theta energy: -24.740
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 497
Temperature: 1.157143
Total energy: -318.898588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.898588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.942677 (E_RNA)
where:
Base-Base interactions energy: -227.758
where: short stacking energy: -91.464
Base-Backbone interact. energy: 0.476
local terms energy: -91.659738
where:
bonds (distance) C4'-P energy: -20.636
bonds (distance) P-C4' energy: -16.595
flat angles C4'-P-C4' energy: -19.489
flat angles P-C4'-P energy: -15.649
tors. eta vs tors. theta energy: -19.292
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: 5
=====================================
Write number: 497
Temperature: 1.221429
Total energy: -299.513737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.513737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.579768 (E_RNA)
where:
Base-Base interactions energy: -209.259
where: short stacking energy: -81.904
Base-Backbone interact. energy: -0.792
local terms energy: -89.528147
where:
bonds (distance) C4'-P energy: -16.567
bonds (distance) P-C4' energy: -19.020
flat angles C4'-P-C4' energy: -19.389
flat angles P-C4'-P energy: -12.844
tors. eta vs tors. theta energy: -21.709
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: 497
Temperature: 1.285714
Total energy: -301.489049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.489049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.493436 (E_RNA)
where:
Base-Base interactions energy: -221.291
where: short stacking energy: -88.077
Base-Backbone interact. energy: 0.356
local terms energy: -80.559003
where:
bonds (distance) C4'-P energy: -11.725
bonds (distance) P-C4' energy: -15.775
flat angles C4'-P-C4' energy: -17.823
flat angles P-C4'-P energy: -12.624
tors. eta vs tors. theta energy: -22.612
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 497
Temperature: 1.350000
Total energy: -268.650089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.650089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.676379 (E_RNA)
where:
Base-Base interactions energy: -194.067
where: short stacking energy: -69.508
Base-Backbone interact. energy: -0.623
local terms energy: -73.986362
where:
bonds (distance) C4'-P energy: -9.358
bonds (distance) P-C4' energy: -18.425
flat angles C4'-P-C4' energy: -16.473
flat angles P-C4'-P energy: -13.482
tors. eta vs tors. theta energy: -16.248
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: 498
Temperature: 0.900000
Total energy: -346.026331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.026331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.092658 (E_RNA)
where:
Base-Base interactions energy: -244.722
where: short stacking energy: -98.364
Base-Backbone interact. energy: -0.884
local terms energy: -100.486123
where:
bonds (distance) C4'-P energy: -19.479
bonds (distance) P-C4' energy: -20.275
flat angles C4'-P-C4' energy: -20.012
flat angles P-C4'-P energy: -15.315
tors. eta vs tors. theta energy: -25.404
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: 6
=====================================
Write number: 498
Temperature: 0.964286
Total energy: -335.388052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.388052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.540692 (E_RNA)
where:
Base-Base interactions energy: -243.339
where: short stacking energy: -92.638
Base-Backbone interact. energy: 0.462
local terms energy: -92.663734
where:
bonds (distance) C4'-P energy: -16.991
bonds (distance) P-C4' energy: -15.225
flat angles C4'-P-C4' energy: -21.732
flat angles P-C4'-P energy: -17.863
tors. eta vs tors. theta energy: -20.852
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: 3
=====================================
Write number: 498
Temperature: 1.028571
Total energy: -345.523913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.523913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.717883 (E_RNA)
where:
Base-Base interactions energy: -249.817
where: short stacking energy: -93.470
Base-Backbone interact. energy: 0.258
local terms energy: -96.159204
where:
bonds (distance) C4'-P energy: -12.492
bonds (distance) P-C4' energy: -19.751
flat angles C4'-P-C4' energy: -22.427
flat angles P-C4'-P energy: -15.940
tors. eta vs tors. theta energy: -25.548
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 498
Temperature: 1.092857
Total energy: -325.394708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.394708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.461359 (E_RNA)
where:
Base-Base interactions energy: -250.094
where: short stacking energy: -91.374
Base-Backbone interact. energy: -0.251
local terms energy: -75.116647
where:
bonds (distance) C4'-P energy: -15.490
bonds (distance) P-C4' energy: -10.416
flat angles C4'-P-C4' energy: -18.224
flat angles P-C4'-P energy: -9.521
tors. eta vs tors. theta energy: -21.466
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 498
Temperature: 1.157143
Total energy: -306.721436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.721436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.847799 (E_RNA)
where:
Base-Base interactions energy: -214.417
where: short stacking energy: -91.128
Base-Backbone interact. energy: -0.858
local terms energy: -91.572352
where:
bonds (distance) C4'-P energy: -19.794
bonds (distance) P-C4' energy: -21.176
flat angles C4'-P-C4' energy: -17.608
flat angles P-C4'-P energy: -13.276
tors. eta vs tors. theta energy: -19.717
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 498
Temperature: 1.221429
Total energy: -298.574734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.574734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.740785 (E_RNA)
where:
Base-Base interactions energy: -210.656
where: short stacking energy: -79.766
Base-Backbone interact. energy: 0.348
local terms energy: -88.432906
where:
bonds (distance) C4'-P energy: -20.246
bonds (distance) P-C4' energy: -16.942
flat angles C4'-P-C4' energy: -20.911
flat angles P-C4'-P energy: -11.543
tors. eta vs tors. theta energy: -18.792
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 498
Temperature: 1.285714
Total energy: -284.238988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.238988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.367296 (E_RNA)
where:
Base-Base interactions energy: -201.738
where: short stacking energy: -79.172
Base-Backbone interact. energy: -0.180
local terms energy: -82.449092
where:
bonds (distance) C4'-P energy: -16.370
bonds (distance) P-C4' energy: -18.742
flat angles C4'-P-C4' energy: -17.760
flat angles P-C4'-P energy: -15.155
tors. eta vs tors. theta energy: -14.423
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 498
Temperature: 1.350000
Total energy: -283.788762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.788762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.959450 (E_RNA)
where:
Base-Base interactions energy: -205.204
where: short stacking energy: -75.009
Base-Backbone interact. energy: 0.060
local terms energy: -78.816149
where:
bonds (distance) C4'-P energy: -14.429
bonds (distance) P-C4' energy: -17.920
flat angles C4'-P-C4' energy: -13.962
flat angles P-C4'-P energy: -11.553
tors. eta vs tors. theta energy: -20.952
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 499
Temperature: 0.900000
Total energy: -336.283601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.283601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.318922 (E_RNA)
where:
Base-Base interactions energy: -234.764
where: short stacking energy: -97.693
Base-Backbone interact. energy: 0.052
local terms energy: -101.607167
where:
bonds (distance) C4'-P energy: -19.897
bonds (distance) P-C4' energy: -23.090
flat angles C4'-P-C4' energy: -18.093
flat angles P-C4'-P energy: -15.796
tors. eta vs tors. theta energy: -24.730
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 499
Temperature: 0.964286
Total energy: -343.603979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.603979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.780403 (E_RNA)
where:
Base-Base interactions energy: -249.882
where: short stacking energy: -101.552
Base-Backbone interact. energy: -0.719
local terms energy: -93.180061
where:
bonds (distance) C4'-P energy: -21.156
bonds (distance) P-C4' energy: -16.246
flat angles C4'-P-C4' energy: -16.089
flat angles P-C4'-P energy: -12.830
tors. eta vs tors. theta energy: -26.859
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 499
Temperature: 1.028571
Total energy: -333.356729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.356729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.458246 (E_RNA)
where:
Base-Base interactions energy: -240.946
where: short stacking energy: -93.727
Base-Backbone interact. energy: -0.378
local terms energy: -92.133793
where:
bonds (distance) C4'-P energy: -16.147
bonds (distance) P-C4' energy: -19.239
flat angles C4'-P-C4' energy: -23.533
flat angles P-C4'-P energy: -9.707
tors. eta vs tors. theta energy: -23.508
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: 7
=====================================
Write number: 499
Temperature: 1.092857
Total energy: -328.426189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.426189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.499072 (E_RNA)
where:
Base-Base interactions energy: -237.086
where: short stacking energy: -85.108
Base-Backbone interact. energy: -0.955
local terms energy: -90.458009
where:
bonds (distance) C4'-P energy: -16.439
bonds (distance) P-C4' energy: -21.198
flat angles C4'-P-C4' energy: -17.647
flat angles P-C4'-P energy: -12.360
tors. eta vs tors. theta energy: -22.814
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: 5
=====================================
Write number: 499
Temperature: 1.157143
Total energy: -309.148840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.148840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.631909 (E_RNA)
where:
Base-Base interactions energy: -220.510
where: short stacking energy: -82.679
Base-Backbone interact. energy: -0.421
local terms energy: -88.700095
where:
bonds (distance) C4'-P energy: -15.557
bonds (distance) P-C4' energy: -18.837
flat angles C4'-P-C4' energy: -17.820
flat angles P-C4'-P energy: -11.752
tors. eta vs tors. theta energy: -24.734
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: 6, replica: 2
=====================================
Write number: 499
Temperature: 1.221429
Total energy: -302.536755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.536755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.545407 (E_RNA)
where:
Base-Base interactions energy: -216.118
where: short stacking energy: -87.004
Base-Backbone interact. energy: 0.242
local terms energy: -86.669805
where:
bonds (distance) C4'-P energy: -12.923
bonds (distance) P-C4' energy: -19.470
flat angles C4'-P-C4' energy: -21.587
flat angles P-C4'-P energy: -11.554
tors. eta vs tors. theta energy: -21.136
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 499
Temperature: 1.285714
Total energy: -289.111702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.111702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.320576 (E_RNA)
where:
Base-Base interactions energy: -210.862
where: short stacking energy: -83.517
Base-Backbone interact. energy: -0.047
local terms energy: -78.411584
where:
bonds (distance) C4'-P energy: -9.043
bonds (distance) P-C4' energy: -15.146
flat angles C4'-P-C4' energy: -21.982
flat angles P-C4'-P energy: -14.773
tors. eta vs tors. theta energy: -17.467
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 499
Temperature: 1.350000
Total energy: -282.972466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.972466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.337370 (E_RNA)
where:
Base-Base interactions energy: -203.064
where: short stacking energy: -82.617
Base-Backbone interact. energy: -1.510
local terms energy: -78.763640
where:
bonds (distance) C4'-P energy: -14.570
bonds (distance) P-C4' energy: -17.867
flat angles C4'-P-C4' energy: -12.247
flat angles P-C4'-P energy: -9.385
tors. eta vs tors. theta energy: -24.695
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: 3
=====================================
Write number: 500
Temperature: 0.900000
Total energy: -353.377826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.377826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.466006 (E_RNA)
where:
Base-Base interactions energy: -249.385
where: short stacking energy: -98.977
Base-Backbone interact. energy: 1.260
local terms energy: -105.340494
where:
bonds (distance) C4'-P energy: -19.562
bonds (distance) P-C4' energy: -21.294
flat angles C4'-P-C4' energy: -22.166
flat angles P-C4'-P energy: -16.325
tors. eta vs tors. theta energy: -25.993
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: 500
Temperature: 0.964286
Total energy: -334.316066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.316066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.447926 (E_RNA)
where:
Base-Base interactions energy: -243.107
where: short stacking energy: -91.868
Base-Backbone interact. energy: -0.461
local terms energy: -90.880315
where:
bonds (distance) C4'-P energy: -17.392
bonds (distance) P-C4' energy: -14.390
flat angles C4'-P-C4' energy: -20.609
flat angles P-C4'-P energy: -13.107
tors. eta vs tors. theta energy: -25.382
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 500
Temperature: 1.028571
Total energy: -340.512531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.512531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.542376 (E_RNA)
where:
Base-Base interactions energy: -237.940
where: short stacking energy: -95.676
Base-Backbone interact. energy: -1.013
local terms energy: -101.589642
where:
bonds (distance) C4'-P energy: -22.523
bonds (distance) P-C4' energy: -20.737
flat angles C4'-P-C4' energy: -20.042
flat angles P-C4'-P energy: -14.324
tors. eta vs tors. theta energy: -23.964
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 500
Temperature: 1.092857
Total energy: -324.156768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.156768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.307534 (E_RNA)
where:
Base-Base interactions energy: -231.061
where: short stacking energy: -89.972
Base-Backbone interact. energy: -0.208
local terms energy: -93.037788
where:
bonds (distance) C4'-P energy: -19.104
bonds (distance) P-C4' energy: -20.139
flat angles C4'-P-C4' energy: -22.430
flat angles P-C4'-P energy: -9.549
tors. eta vs tors. theta energy: -21.815
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: 5
=====================================
Write number: 500
Temperature: 1.157143
Total energy: -308.874218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.874218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.898250 (E_RNA)
where:
Base-Base interactions energy: -221.907
where: short stacking energy: -81.889
Base-Backbone interact. energy: -0.337
local terms energy: -86.654433
where:
bonds (distance) C4'-P energy: -16.432
bonds (distance) P-C4' energy: -13.381
flat angles C4'-P-C4' energy: -19.743
flat angles P-C4'-P energy: -13.671
tors. eta vs tors. theta energy: -23.427
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: 500
Temperature: 1.221429
Total energy: -305.045618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.045618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.095054 (E_RNA)
where:
Base-Base interactions energy: -225.283
where: short stacking energy: -84.657
Base-Backbone interact. energy: -0.444
local terms energy: -79.368106
where:
bonds (distance) C4'-P energy: -13.680
bonds (distance) P-C4' energy: -18.586
flat angles C4'-P-C4' energy: -18.723
flat angles P-C4'-P energy: -9.894
tors. eta vs tors. theta energy: -18.486
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 500
Temperature: 1.285714
Total energy: -299.615373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.615373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.672042 (E_RNA)
where:
Base-Base interactions energy: -214.980
where: short stacking energy: -89.982
Base-Backbone interact. energy: -0.317
local terms energy: -84.375117
where:
bonds (distance) C4'-P energy: -13.836
bonds (distance) P-C4' energy: -17.839
flat angles C4'-P-C4' energy: -16.625
flat angles P-C4'-P energy: -15.152
tors. eta vs tors. theta energy: -20.923
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: 8, replica: 1
=====================================
Write number: 500
Temperature: 1.350000
Total energy: -295.082284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.082284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.087027 (E_RNA)
where:
Base-Base interactions energy: -214.771
where: short stacking energy: -83.596
Base-Backbone interact. energy: -0.428
local terms energy: -79.887732
where:
bonds (distance) C4'-P energy: -15.621
bonds (distance) P-C4' energy: -13.739
flat angles C4'-P-C4' energy: -15.964
flat angles P-C4'-P energy: -11.298
tors. eta vs tors. theta energy: -23.266
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 501
Temperature: 0.900000
Total energy: -346.268200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.268200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.360016 (E_RNA)
where:
Base-Base interactions energy: -249.916
where: short stacking energy: -96.230
Base-Backbone interact. energy: 0.073
local terms energy: -96.516508
where:
bonds (distance) C4'-P energy: -19.243
bonds (distance) P-C4' energy: -20.155
flat angles C4'-P-C4' energy: -21.308
flat angles P-C4'-P energy: -11.071
tors. eta vs tors. theta energy: -24.740
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: 8
=====================================
Write number: 501
Temperature: 0.964286
Total energy: -330.514265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.514265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.672564 (E_RNA)
where:
Base-Base interactions energy: -233.989
where: short stacking energy: -93.983
Base-Backbone interact. energy: 0.907
local terms energy: -97.590844
where:
bonds (distance) C4'-P energy: -18.992
bonds (distance) P-C4' energy: -19.255
flat angles C4'-P-C4' energy: -20.739
flat angles P-C4'-P energy: -14.942
tors. eta vs tors. theta energy: -23.663
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 501
Temperature: 1.028571
Total energy: -329.101956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.101956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.101956 (E_RNA)
where:
Base-Base interactions energy: -233.409
where: short stacking energy: -86.760
Base-Backbone interact. energy: -0.883
local terms energy: -94.809621
where:
bonds (distance) C4'-P energy: -22.180
bonds (distance) P-C4' energy: -18.940
flat angles C4'-P-C4' energy: -19.921
flat angles P-C4'-P energy: -10.330
tors. eta vs tors. theta energy: -23.439
Dist. restrs. and SS energy: 0.000 (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: 501
Temperature: 1.092857
Total energy: -312.126108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.126108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.271785 (E_RNA)
where:
Base-Base interactions energy: -217.965
where: short stacking energy: -90.291
Base-Backbone interact. energy: -0.451
local terms energy: -93.856212
where:
bonds (distance) C4'-P energy: -19.526
bonds (distance) P-C4' energy: -21.136
flat angles C4'-P-C4' energy: -20.017
flat angles P-C4'-P energy: -12.176
tors. eta vs tors. theta energy: -21.001
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: 7
=====================================
Write number: 501
Temperature: 1.157143
Total energy: -311.992807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.992807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.028967 (E_RNA)
where:
Base-Base interactions energy: -232.006
where: short stacking energy: -89.452
Base-Backbone interact. energy: 0.751
local terms energy: -80.774513
where:
bonds (distance) C4'-P energy: -16.416
bonds (distance) P-C4' energy: -13.633
flat angles C4'-P-C4' energy: -20.900
flat angles P-C4'-P energy: -10.284
tors. eta vs tors. theta energy: -19.542
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: 2
=====================================
Write number: 501
Temperature: 1.221429
Total energy: -309.096085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.096085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.193306 (E_RNA)
where:
Base-Base interactions energy: -226.338
where: short stacking energy: -89.349
Base-Backbone interact. energy: -1.099
local terms energy: -81.756106
where:
bonds (distance) C4'-P energy: -9.842
bonds (distance) P-C4' energy: -17.347
flat angles C4'-P-C4' energy: -20.894
flat angles P-C4'-P energy: -10.980
tors. eta vs tors. theta energy: -22.692
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: 501
Temperature: 1.285714
Total energy: -296.181198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.181198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.329792 (E_RNA)
where:
Base-Base interactions energy: -213.191
where: short stacking energy: -74.602
Base-Backbone interact. energy: -0.586
local terms energy: -82.552753
where:
bonds (distance) C4'-P energy: -17.489
bonds (distance) P-C4' energy: -19.813
flat angles C4'-P-C4' energy: -19.532
flat angles P-C4'-P energy: -9.248
tors. eta vs tors. theta energy: -16.471
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 501
Temperature: 1.350000
Total energy: -284.599540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.599540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.680617 (E_RNA)
where:
Base-Base interactions energy: -213.354
where: short stacking energy: -81.069
Base-Backbone interact. energy: -0.141
local terms energy: -71.185662
where:
bonds (distance) C4'-P energy: -19.143
bonds (distance) P-C4' energy: -7.367
flat angles C4'-P-C4' energy: -17.224
flat angles P-C4'-P energy: -7.569
tors. eta vs tors. theta energy: -19.883
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)
replica 3 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 12521044
moves confirmed later: 13541873
all moves confirmed: 26062917
percent of confirmed moves: 3.257865
current total energy: -312.143864
recalc. total energy: -312.143864
replica 8 ended at temp. level: 2, temp: 0.964286
for this replica:
moves confirmed at first: 14374654
moves confirmed later: 15978771
all moves confirmed: 30353425
percent of confirmed moves: 3.794178
current total energy: -305.794584
recalc. total energy: -305.794584
replica 5 ended at temp. level: 3, temp: 1.028571
for this replica:
moves confirmed at first: 14357637
moves confirmed later: 15979819
all moves confirmed: 30337456
percent of confirmed moves: 3.792182
current total energy: -280.785606
recalc. total energy: -280.785606
replica 6 ended at temp. level: 4, temp: 1.092857
for this replica:
moves confirmed at first: 14549889
moves confirmed later: 16238643
all moves confirmed: 30788532
percent of confirmed moves: 3.848567
current total energy: -269.164728
recalc. total energy: -269.164728
replica 7 ended at temp. level: 5, temp: 1.157143
for this replica:
moves confirmed at first: 14429307
moves confirmed later: 16080104
all moves confirmed: 30509411
percent of confirmed moves: 3.813676
current total energy: -257.489689
recalc. total energy: -257.489689
replica 2 ended at temp. level: 6, temp: 1.221429
for this replica:
moves confirmed at first: 14235435
moves confirmed later: 15803483
all moves confirmed: 30038918
percent of confirmed moves: 3.754865
current total energy: -252.504112
recalc. total energy: -252.504112
replica 1 ended at temp. level: 7, temp: 1.285714
for this replica:
moves confirmed at first: 12354603
moves confirmed later: 13317288
all moves confirmed: 25671891
percent of confirmed moves: 3.208986
current total energy: -232.847102
recalc. total energy: -232.847102
replica 4 ended at temp. level: 8, temp: 1.350000
for this replica:
moves confirmed at first: 14568583
moves confirmed later: 16235413
all moves confirmed: 30803996
percent of confirmed moves: 3.850500
current total energy: -240.015535
recalc. total energy: -240.015535
Time of doing 8000000 iterations: 1621.382 seconds
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Naeim @ IIMCB Genesilico group | magnus @ Harvard
Naeim @ IIMCB Genesilico group | magnus @ Harvard